
Process information (Thu Sep 19 11:44:03 2024)
ID: 16048; threads 60; handles 1555; mem 752092.00 (6114640.00)kB; time: 2d 23h 48m 7s

MEMORY INFO: Memory PF:12940.0, Ph:7853.0, V:5971.0;  
MEMORY INFO: Process info - Handles: 1554, Memory: PF:734.5,peak PF: 966.5, WS: 345.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 11:44:03 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.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_7296\exp_7296.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:05 2024)
*******************************************************************************************************

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

? PH PROFILE ERROR: No data to be searched (ipreparesearchpeaklocationtablept)

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:05 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:06 2024)
*******************************************************************************************************

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

? PH PROFILE ERROR: No data to be searched (ipreparesearchpeaklocationtablept)

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:06 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:07 2024)
*******************************************************************************************************

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

? PH PROFILE ERROR: No data to be searched (ipreparesearchpeaklocationtablept)

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:07 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:07 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 3 peaks in the peak location table
3 peak locations are merged to 1 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1 unindexed peaks to the CrysAlis peak table (1 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:07 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 9 peaks in the peak location table
9 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 11:44:08 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 17 peaks in the peak location table
17 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:08 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 29 peaks in the peak location table
29 peak locations are merged to 11 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 11 unindexed peaks to the CrysAlis peak table (11 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:09 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 52 peaks in the peak location table
52 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 11:44:10 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 11:44:10 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: 58 peaks in the peak location table
58 peak locations are merged to 17 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 17 unindexed peaks to the CrysAlis peak table (17 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:10 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 11:44:11 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: 77 peaks in the peak location table
77 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 11:44:11 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 11:44:11 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: 88 peaks in the peak location table
88 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 11:44:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
50 peak differences on 8 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739051!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 99(sub) 10(all), aP(31, 0)    8.22    9.55   32.46  84.60  83.10  70.41 pr:   2377.96, r:    2377.96
Peak table: 500(sub) 50(all)
Best cell:    99 indexed, Niggli aP(31, 0):     8.22     9.55    32.46    84.60    83.10    70.41 prim:   2377.96, red:    2377.96
UM TTTSOLUTION  1:   2 99(sub) 10(all), aP(31, 0)    8.22    9.55   32.46  84.60  83.10  70.41 pr:   2377.96, r:    2377.96
Peak table: 500(sub) 50(all)
Best cell:    99 indexed, Niggli aP(31, 0):     8.22     9.55    32.46    84.60    83.10    70.41 prim:   2377.96, red:    2377.96
UM TTTSOLUTION  1:   3 71(sub) 10(all), aP(44, 0)    8.25    9.33   15.25  95.95  96.94 109.98 pr:   1080.62, r:    1080.62
UM TTTSOLUTION  2:   4 99(sub) 10(all), aP(31, 0)    8.22    9.55   32.46  84.60  83.10  70.41 pr:   2377.96, r:    2377.96
Peak table: 500(sub) 50(all)
Best cell:    71 indexed, Niggli aP(44, 0):     8.25     9.33    15.25    95.95    96.94   109.98 prim:   1080.62, red:    1080.62
UM TTTSOLUTION  1:   5 71(sub) 10(all), aP(44, 0)    8.25    9.33   15.25  95.95  96.94 109.98 pr:   1080.62, r:    1080.62
UM TTTSOLUTION  2:   6 99(sub) 10(all), aP(31, 0)    8.22    9.55   32.46  84.60  83.10  70.41 pr:   2377.96, r:    2377.96
Peak table: 500(sub) 50(all)
Best cell:    71 indexed, Niggli aP(44, 0):     8.25     9.33    15.25    95.95    96.94   109.98 prim:   1080.62, red:    1080.62
UM TTTSOLUTION  1:   7 71(sub) 10(all), aP(44, 0)    8.25    9.33   15.25  95.95  96.94 109.98 pr:   1080.62, r:    1080.62
UM TTTSOLUTION  2:   8 99(sub) 10(all), aP(31, 0)    8.22    9.55   32.46  84.60  83.10  70.41 pr:   2377.96, r:    2377.96
Peak table: 500(sub) 50(all)
Best cell:    71 indexed, Niggli aP(44, 0):     8.25     9.33    15.25    95.95    96.94   109.98 prim:   1080.62, red:    1080.62
UM TTTSOLUTION  1:   9 71(sub) 10(all), aP(44, 0)    8.25    9.33   15.25  95.95  96.94 109.98 pr:   1080.62, r:    1080.62
UM TTTSOLUTION  2:  10 99(sub) 10(all), aP(31, 0)    8.22    9.55   32.46  84.60  83.10  70.41 pr:   2377.96, r:    2377.96
Peak table: 500(sub) 50(all)
Best cell:    71 indexed, Niggli aP(44, 0):     8.25     9.33    15.25    95.95    96.94   109.98 prim:   1080.62, red:    1080.62
Make subset: 0.00062
Make T-vectors: 0.07943
Make unit cell: 0.07017
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 50 (total:50,skipped:0) (20.00%)
   UB - matrix:
      -0.002556    0.000887   -0.000049   (  0.000000    0.000000    0.000000 )
      -0.001704   -0.002185   -0.001239   (  0.000000    0.000000    0.000000 )
      -0.001163   -0.001686    0.001132   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000001    0.000000 )
       0.000004    0.000009    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
UB fit with 10 obs out of 50 (total:50,skipped:0) (20.00%)
   UB - matrix:
      -0.002590    0.000631   -0.000189   (  0.000014    0.000182    0.000083 )
      -0.001723   -0.002314   -0.001311   (  0.000012    0.000156    0.000072 )
      -0.001172   -0.001735    0.001093   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000001    0.000000 )
       0.000004    0.000009    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
UB fit with 10 obs out of 50 (total:50,skipped:0) (20.00%)
   UB - matrix:
      -0.002590    0.000631   -0.000189   (  0.000014    0.000182    0.000083 )
      -0.001723   -0.002314   -0.001311   (  0.000012    0.000156    0.000072 )
      -0.001172   -0.001735    0.001093   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000001    0.000000 )
       0.000004    0.000009    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
Primitive unit cell refinement
UB fit with 10 obs out of 50 (total:50,skipped:0) (20.00%)
   UB - matrix:
      -0.002590    0.000631   -0.000189   (  0.000014    0.000182    0.000083 )
      -0.001723   -0.002314   -0.001311   (  0.000012    0.000156    0.000072 )
      -0.001172   -0.001735    0.001093   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000001    0.000000 )
       0.000004    0.000009    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
   UB - matrix:
      -0.002590    0.000631   -0.000189   (  0.000014    0.000182    0.000083 )
      -0.001723   -0.002314   -0.001311   (  0.000012    0.000156    0.000072 )
      -0.001172   -0.001735    0.001093   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000001    0.000000 )
       0.000004    0.000009    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 50 (total:50,skipped:0) (20.00%)
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 22 (total:22,skipped:0) (22.73%)
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 22 (total:22,skipped:0) (22.73%)
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 22 (total:22,skipped:0) (22.73%)
    unit cell:
       8.6(4)   9.5(4)  15.2(4)       
      96(3)   101(3)   115(4)   
      V = 1087(60) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:11 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: 108 peaks in the peak location table
108 peak locations are merged to 25 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 25 unindexed peaks to the CrysAlis peak table (25 with profile info)


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

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
48 peak differences on 10 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739051!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00211
Make T-vectors: 0.15857
Make unit cell: 0.08601
Primitive unit cell refinement
UB fit with 10 obs out of 48 (total:48,skipped:0) (20.83%)
   UB - matrix:
      -0.002590    0.000631   -0.000189   (  0.000014    0.000182    0.000083 )
      -0.001723   -0.002314   -0.001311   (  0.000012    0.000156    0.000072 )
      -0.001172   -0.001735    0.001093   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000008    0.000003   (  0.000000    0.000000    0.000000 )
       0.000008    0.000014    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.76(16)   8.4(3)  15.9(7)       
      99(3)     110(3)   120(3)   
      V = 977(60) 
   UB - matrix:
      -0.002639    0.000161   -0.000429   (  0.000005    0.000060    0.000028 )
      -0.001782   -0.002888   -0.001602   (  0.000005    0.000063    0.000030 )
      -0.001238   -0.002399    0.000761   (  0.000016    0.000195    0.000092 )
   M - matrix:
       0.000012    0.000008    0.000003   (  0.000000    0.000000    0.000000 )
       0.000008    0.000014    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 48 (total:48,skipped:0) (20.83%)
    unit cell:
       9.76(16)   8.4(3)  15.9(7)       
      99(3)     110(3)   120(3)   
      V = 977(60) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739051!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 25(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 90(sub) 6(all), aP(31, 0)    3.88   11.66   12.02  85.64  89.49  83.30 pr:    539.00, r:     539.00
UM TTTSOLUTION  2:   2 89(sub) 5(all), aP(31, 0)    3.96   15.58   16.67  87.96  87.70  85.28 pr:   1025.30, r:    1025.30
Peak table: 500(sub) 25(all)
Best cell:    90 indexed, Niggli aP(31, 0):     3.88    11.66    12.02    85.64    89.49    83.30 prim:    539.00, red:     539.00
UM TTTSOLUTION  1:   3 90(sub) 6(all), aP(31, 0)    3.88   11.66   12.02  85.64  89.49  83.30 pr:    539.00, r:     539.00
UM TTTSOLUTION  2:   4 84(sub) 6(all), aP(44, 0)    7.95   28.48   36.15  92.08  95.35  97.66 pr:   8068.45, r:    8068.45
UM TTTSOLUTION  3:   5 89(sub) 5(all), aP(31, 0)    3.96   15.58   16.67  87.96  87.70  85.28 pr:   1025.30, r:    1025.30
Peak table: 500(sub) 25(all)
Best cell:    90 indexed, Niggli aP(31, 0):     3.88    11.66    12.02    85.64    89.49    83.30 prim:    539.00, red:     539.00
UM TTTSOLUTION  1:   6 112(sub) 11(all), aP(44, 0)   15.46   15.90   20.33 113.01  93.53 104.41 pr:   4383.11, r:    4383.11
UM TTTSOLUTION  2:   7 103(sub) 10(all), aP(44, 0)   15.71   23.04   23.66 103.41 107.70 103.40 pr:   7502.59, r:    7502.59
UM TTTSOLUTION  3:   8 124(sub) 9(all), aP(44, 0)    7.22   10.55   13.65  91.52 103.60 108.42 pr:    952.55, r:     952.55
UM TTTSOLUTION  4:   9 107(sub) 9(all), aP(31, 0)    8.12   15.34   21.60  85.87  87.85  81.02 pr:   2650.53, r:    2650.53
Peak table: 500(sub) 25(all)
Best cell:   112 indexed, Niggli aP(44, 0):    15.46    15.90    20.33   113.01    93.53   104.41 prim:   4383.11, red:    4383.11
UM TTTSOLUTION  1:  10 112(sub) 11(all), aP(44, 0)   15.46   15.90   20.33 113.01  93.53 104.41 pr:   4383.11, r:    4383.11
UM TTTSOLUTION  2:  11 124(sub) 9(all), aP(44, 0)    7.22   10.55   13.65  91.52 103.60 108.42 pr:    952.55, r:     952.55
UM TTTSOLUTION  3:  12 107(sub) 9(all), aP(31, 0)    8.12   15.34   21.60  85.87  87.85  81.02 pr:   2650.53, r:    2650.53
UM TTTSOLUTION  4:  13 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   112 indexed, Niggli aP(44, 0):    15.46    15.90    20.33   113.01    93.53   104.41 prim:   4383.11, red:    4383.11
UM TTTSOLUTION  1:  14 112(sub) 11(all), aP(44, 0)   15.46   15.90   20.33 113.01  93.53 104.41 pr:   4383.11, r:    4383.11
UM TTTSOLUTION  2:  15 124(sub) 9(all), aP(44, 0)    7.22   10.55   13.65  91.52 103.60 108.42 pr:    952.55, r:     952.55
UM TTTSOLUTION  3:  16 107(sub) 9(all), aP(31, 0)    8.12   15.34   21.60  85.87  87.85  81.02 pr:   2650.53, r:    2650.53
UM TTTSOLUTION  4:  17 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   112 indexed, Niggli aP(44, 0):    15.46    15.90    20.33   113.01    93.53   104.41 prim:   4383.11, red:    4383.11
UM TTTSOLUTION  1:  18 128(sub) 11(all), aP(44, 0)   13.84   15.45   20.37  98.41  97.28 103.44 pr:   4131.22, r:    4131.22
UM TTTSOLUTION  2:  19 137(sub) 9(all), aP(31, 0)    8.73   10.31   12.55  67.47  70.59  71.20 pr:    958.52, r:     958.52
UM TTTSOLUTION  3:  20 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  4:  21 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   128 indexed, Niggli aP(44, 0):    13.84    15.45    20.37    98.41    97.28   103.44 prim:   4131.22, red:    4131.22
UM TTTSOLUTION  1:  22 128(sub) 11(all), aP(44, 0)   13.84   15.45   20.37  98.41  97.28 103.44 pr:   4131.22, r:    4131.22
UM TTTSOLUTION  2:  23 130(sub) 10(all), aP(44, 0)    5.18    8.46   11.63 101.46  95.10 106.26 pr:    473.63, r:     473.63
UM TTTSOLUTION  3:  24 137(sub) 9(all), aP(31, 0)    8.73   10.31   12.55  67.47  70.59  71.20 pr:    958.52, r:     958.52
UM TTTSOLUTION  4:  25 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  5:  26 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   128 indexed, Niggli aP(44, 0):    13.84    15.45    20.37    98.41    97.28   103.44 prim:   4131.22, red:    4131.22
UM TTTSOLUTION  1:  27 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  28 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  29 128(sub) 11(all), aP(44, 0)   13.84   15.45   20.37  98.41  97.28 103.44 pr:   4131.22, r:    4131.22
UM TTTSOLUTION  4:  30 130(sub) 10(all), aP(44, 0)    5.18    8.46   11.63 101.46  95.10 106.26 pr:    473.63, r:     473.63
UM TTTSOLUTION  5:  31 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  6:  32 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  7:  33 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTTSOLUTION  1:  34 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  35 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  36 128(sub) 11(all), aP(44, 0)   13.84   15.45   20.37  98.41  97.28 103.44 pr:   4131.22, r:    4131.22
UM TTTSOLUTION  4:  37 130(sub) 10(all), aP(44, 0)    5.18    8.46   11.63 101.46  95.10 106.26 pr:    473.63, r:     473.63
UM TTTSOLUTION  5:  38 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  6:  39 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  7:  40 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTTSOLUTION  1:  41 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  42 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  43 130(sub) 10(all), aP(44, 0)    5.18    8.46   11.63 101.46  95.10 106.26 pr:    473.63, r:     473.63
UM TTTSOLUTION  4:  44 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  5:  45 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  6:  46 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTTSOLUTION  1:  47 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  48 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  49 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  4:  50 130(sub) 10(all), aP(44, 0)    5.18    8.46   11.63 101.46  95.10 106.26 pr:    473.63, r:     473.63
UM TTTSOLUTION  5:  51 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  6:  52 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  7:  53 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  55 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  56 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  4:  57 146(sub) 10(all), aP(44, 0)    5.32    8.78   10.78  99.06  97.05 101.79 pr:    480.83, r:     480.83
UM TTTSOLUTION  5:  58 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  6:  59 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  7:  60 121(sub) 8(all), mI(25, 2)   15.45   36.87   26.33  89.62  95.95  90.23 pr:   7458.58, r:   14917.17
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTTSOLUTION  1:  61 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  62 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  63 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  4:  64 170(sub) 10(all), aP(31, 0)    5.14    8.54   11.40  84.37  82.54  85.88 pr:    493.51, r:     493.51
UM TTTSOLUTION  5:  65 131(sub) 10(all), aP(31, 0)    7.81   10.31   46.55  86.06  86.24  84.39 pr:   3716.21, r:    3716.21
UM TTTSOLUTION  6:  66 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  7:  67 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  68 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  69 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  70 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  4:  71 170(sub) 10(all), aP(31, 0)    5.14    8.54   11.40  84.37  82.54  85.88 pr:    493.51, r:     493.51
UM TTTSOLUTION  5:  72 131(sub) 10(all), aP(31, 0)    7.81   10.31   46.55  86.06  86.24  84.39 pr:   3716.21, r:    3716.21
UM TTTSOLUTION  6:  73 143(sub) 9(all), mC(30, 2)   15.19   46.12    7.80  89.94  92.66  89.80 pr:   2730.79, r:    5461.58
UM TTTSOLUTION  7:  74 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTTSOLUTION  1:  75 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  76 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  77 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  4:  78 170(sub) 10(all), aP(31, 0)    5.14    8.54   11.40  84.37  82.54  85.88 pr:    493.51, r:     493.51
UM TTTSOLUTION  5:  79 131(sub) 10(all), aP(31, 0)    7.81   10.31   46.55  86.06  86.24  84.39 pr:   3716.21, r:    3716.21
UM TTTSOLUTION  6:  80 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
UM TTTSOLUTION  7:  81 160(sub) 7(all), mC(30, 2)   15.36   45.72    7.81  90.47  93.25  89.84 pr:   2736.23, r:    5472.46
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  82 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  83 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  84 120(sub) 11(all), aP(31, 0)    7.85    9.44   22.17  87.52  88.57  81.38 pr:   1622.65, r:    1622.65
UM TTTSOLUTION  4:  85 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  5:  86 170(sub) 10(all), aP(31, 0)    5.14    8.54   11.40  84.37  82.54  85.88 pr:    493.51, r:     493.51
UM TTTSOLUTION  6:  87 147(sub) 9(all), mI(43, 2)    7.82   97.68    9.89  89.87  96.50  89.23 pr:   3756.43, r:    7512.86
UM TTTSOLUTION  7:  88 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
UM TTTSOLUTION  1:  89 170(sub) 15(all), aP(31, 0)    7.80   14.00   14.07  78.29  85.40  75.10 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  2:  90 164(sub) 13(all), aP(31, 0)    7.80    8.39   13.77  84.06  86.38  84.17 pr:    890.10, r:     890.10
UM TTTSOLUTION  3:  91 120(sub) 11(all), aP(31, 0)    7.85    9.44   22.17  87.52  88.57  81.38 pr:   1622.65, r:    1622.65
UM TTTSOLUTION  4:  92 140(sub) 11(all), aP(44, 0)    7.81   16.34   16.79 116.03  97.42  90.04 pr:   1906.24, r:    1906.24
UM TTTSOLUTION  5:  93 170(sub) 10(all), aP(31, 0)    5.14    8.54   11.40  84.37  82.54  85.88 pr:    493.51, r:     493.51
UM TTTSOLUTION  6:  94 147(sub) 9(all), mI(43, 2)    7.82   97.68    9.89  89.87  96.50  89.23 pr:   3756.43, r:    7512.86
UM TTTSOLUTION  7:  95 120(sub) 9(all), aP(31, 0)    8.97   12.62   21.74  86.82  86.08  85.93 pr:   2445.97, r:    2445.97
Peak table: 500(sub) 25(all)
Best cell:   170 indexed, Niggli aP(31, 0):     7.80    14.00    14.07    78.29    85.40    75.10 prim:   1453.44, red:    1453.44
Make subset: 0.00041
Make T-vectors: 0.05244
Make unit cell: 0.28314
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 15 obs out of 25 (total:25,skipped:0) (60.00%)
   UB - matrix:
      -0.002193   -0.000673   -0.000711   (  0.000005    0.000060    0.000028 )
      -0.001962    0.000144    0.001494   (  0.000005    0.000063    0.000030 )
      -0.001562    0.001759   -0.000765   (  0.000016    0.000195    0.000092 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000001 )
      -0.000003    0.000005    0.000002   (  0.000000    0.000000    0.000001 )
      -0.000001    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
    unit cell:
        7.8(5) 13(1) 16.4(10)       
      115(8)   86(5) 74(7)    
      V = 1413(120) 
UB fit with 15 obs out of 25 (total:25,skipped:0) (60.00%)
   UB - matrix:
      -0.002103   -0.000765   -0.001001   (  0.000046    0.000043    0.000144 )
      -0.001915    0.000097    0.001344   (  0.000026    0.000024    0.000081 )
      -0.001939    0.002135    0.000443   (  0.000094    0.000087    0.000292 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000001 )
      -0.000003    0.000005    0.000002   (  0.000000    0.000000    0.000001 )
      -0.000001    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
    unit cell:
        7.8(5) 13(1) 16.4(10)       
      115(8)   86(5) 74(7)    
      V = 1413(120) 
UB fit with 15 obs out of 25 (total:25,skipped:0) (60.00%)
   UB - matrix:
      -0.002103   -0.000765   -0.001001   (  0.000046    0.000043    0.000144 )
      -0.001915    0.000097    0.001344   (  0.000026    0.000024    0.000081 )
      -0.001939    0.002135    0.000443   (  0.000094    0.000087    0.000292 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000001 )
      -0.000003    0.000005    0.000002   (  0.000000    0.000000    0.000001 )
      -0.000001    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
    unit cell:
        7.8(5) 13(1) 16.4(10)       
      115(8)   86(5) 74(7)    
      V = 1413(120) 
Primitive unit cell refinement
UB fit with 15 obs out of 25 (total:25,skipped:0) (60.00%)
   UB - matrix:
      -0.002103   -0.000765   -0.001001   (  0.000046    0.000043    0.000144 )
      -0.001915    0.000097    0.001344   (  0.000026    0.000024    0.000081 )
      -0.001939    0.002135    0.000443   (  0.000094    0.000087    0.000292 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000001 )
      -0.000003    0.000005    0.000002   (  0.000000    0.000000    0.000001 )
      -0.000001    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
    unit cell:
        7.8(5) 13(1) 16.4(10)       
      115(8)   86(5) 74(7)    
      V = 1413(120) 
   UB - matrix:
       0.003104    0.000236    0.001001   (  0.000098    0.000101    0.000144 )
       0.000570   -0.001247   -0.001344   (  0.000055    0.000057    0.000081 )
       0.001496    0.001692   -0.000443   (  0.000199    0.000206    0.000292 )
   M - matrix:
       0.000012    0.000003    0.000002   (  0.000001    0.000001    0.000001 )
       0.000003    0.000004    0.000001   (  0.000001    0.000001    0.000001 )
       0.000002    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
UB fit with 15 obs out of 25 (total:25,skipped:0) (60.00%)
    unit cell:
        7.8(4)  13(1)  16(1)       
      104(9)   101(6) 106(7) 
      V = 1413(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:12 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:12 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: 125 peaks in the peak location table
125 peak locations are merged to 28 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 28 unindexed peaks to the CrysAlis peak table (28 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:12 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
54 peak differences on 11 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739052!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00209
Make T-vectors: 0.17883
Make unit cell: 0.08046
Primitive unit cell refinement
UB fit with 24 obs out of 54 (total:54,skipped:0) (44.44%)
   UB - matrix:
      -0.002103   -0.000765   -0.001001   (  0.000098    0.000101    0.000144 )
      -0.001915    0.000097    0.001344   (  0.000055    0.000057    0.000081 )
      -0.001939    0.002135    0.000443   (  0.000199    0.000206    0.000292 )
   M - matrix:
       0.000013   -0.000003   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006    0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000003    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.9(3) 13.5(7) 18.1(7)       
      122(6)   77(3)   78(4)   
      V = 1471(80) 
   UB - matrix:
       0.002975    0.000096    0.000807   (  0.000058    0.000061    0.000086 )
       0.000554   -0.001265   -0.001369   (  0.000042    0.000044    0.000062 )
       0.001246    0.001457   -0.000801   (  0.000107    0.000112    0.000159 )
   M - matrix:
       0.000011    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 54 (total:54,skipped:0) (48.15%)
    unit cell:
       7.9(2) 13.5(8)  14.4(7)       
      100(5)   94(3)   102(4)   
      V = 1471(120) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739052!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 121(sub) 15(all), aP(44, 0)    9.18   13.77   15.62  96.44  92.72 106.53 pr:   1875.87, r:    1875.87
UM TTTSOLUTION  2:   2 132(sub) 14(all), aP(44, 0)    9.36   19.30   23.09 102.60 100.97 102.83 pr:   3841.71, r:    3841.71
UM TTTSOLUTION  3:   3 117(sub) 12(all), aP(31, 0)   10.47   12.76   17.66  82.40  85.15  71.38 pr:   2213.59, r:    2213.59
UM TTTSOLUTION  4:   4 115(sub) 11(all), aP(44, 0)    8.54   12.56   13.12 114.52  95.32 106.93 pr:   1188.63, r:    1188.63
Peak table: 500(sub) 28(all)
Best cell:   121 indexed, Niggli aP(44, 0):     9.18    13.77    15.62    96.44    92.72   106.53 prim:   1875.87, red:    1875.87
UM TTTSOLUTION  1:   5 121(sub) 15(all), aP(44, 0)    9.18   13.77   15.62  96.44  92.72 106.53 pr:   1875.87, r:    1875.87
UM TTTSOLUTION  2:   6 132(sub) 14(all), aP(44, 0)    9.36   19.30   23.09 102.60 100.97 102.83 pr:   3841.71, r:    3841.71
UM TTTSOLUTION  3:   7 117(sub) 12(all), aP(31, 0)   10.47   12.76   17.66  82.40  85.15  71.38 pr:   2213.59, r:    2213.59
UM TTTSOLUTION  4:   8 115(sub) 11(all), aP(44, 0)    8.54   12.56   13.12 114.52  95.32 106.93 pr:   1188.63, r:    1188.63
Peak table: 500(sub) 28(all)
Best cell:   121 indexed, Niggli aP(44, 0):     9.18    13.77    15.62    96.44    92.72   106.53 prim:   1875.87, red:    1875.87
UM TTTSOLUTION  1:   9 121(sub) 15(all), aP(44, 0)    9.18   13.77   15.62  96.44  92.72 106.53 pr:   1875.87, r:    1875.87
UM TTTSOLUTION  2:  10 132(sub) 14(all), aP(44, 0)    9.36   19.30   23.09 102.60 100.97 102.83 pr:   3841.71, r:    3841.71
UM TTTSOLUTION  3:  11 117(sub) 12(all), aP(31, 0)   10.47   12.76   17.66  82.40  85.15  71.38 pr:   2213.59, r:    2213.59
UM TTTSOLUTION  4:  12 115(sub) 11(all), aP(44, 0)    8.54   12.56   13.12 114.52  95.32 106.93 pr:   1188.63, r:    1188.63
Peak table: 500(sub) 28(all)
Best cell:   121 indexed, Niggli aP(44, 0):     9.18    13.77    15.62    96.44    92.72   106.53 prim:   1875.87, red:    1875.87
UM TTTSOLUTION  1:  13 121(sub) 15(all), aP(44, 0)    9.18   13.77   15.62  96.44  92.72 106.53 pr:   1875.87, r:    1875.87
UM TTTSOLUTION  2:  14 132(sub) 14(all), aP(44, 0)    9.36   19.30   23.09 102.60 100.97 102.83 pr:   3841.71, r:    3841.71
UM TTTSOLUTION  3:  15 117(sub) 12(all), aP(31, 0)   10.47   12.76   17.66  82.40  85.15  71.38 pr:   2213.59, r:    2213.59
UM TTTSOLUTION  4:  16 115(sub) 11(all), aP(44, 0)    8.54   12.56   13.12 114.52  95.32 106.93 pr:   1188.63, r:    1188.63
Peak table: 500(sub) 28(all)
Best cell:   121 indexed, Niggli aP(44, 0):     9.18    13.77    15.62    96.44    92.72   106.53 prim:   1875.87, red:    1875.87
Make subset: 0.00081
Make T-vectors: 0.07229
Make unit cell: 0.08786
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 28 (total:28,skipped:0) (50.00%)
   UB - matrix:
      -0.001444    0.000324    0.001273   (  0.000058    0.000061    0.000086 )
       0.001016   -0.001199    0.000779   (  0.000042    0.000044    0.000062 )
       0.002251    0.001461    0.000637   (  0.000107    0.000112    0.000159 )
   M - matrix:
       0.000006    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
       0.000002    0.000005    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(6) 11.9(8)  15.6(7)       
      94(4)   96(4)   108(5)   
      V = 1971(190) 
UB fit with 14 obs out of 28 (total:28,skipped:0) (50.00%)
   UB - matrix:
      -0.001178    0.000137    0.001270   (  0.000125    0.000092    0.000003 )
       0.001088   -0.001254    0.000780   (  0.000150    0.000111    0.000004 )
       0.001742    0.001828    0.000647   (  0.000238    0.000176    0.000006 )
   M - matrix:
       0.000006    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
       0.000002    0.000005    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(6) 11.9(8)  15.6(7)       
      94(4)   96(4)   108(5)   
      V = 1971(190) 
UB fit with 15 obs out of 28 (total:28,skipped:0) (53.57%)
   UB - matrix:
      -0.001180    0.000138    0.001271   (  0.000122    0.000091    0.000003 )
       0.001081   -0.001249    0.000781   (  0.000185    0.000137    0.000005 )
       0.001748    0.001823    0.000645   (  0.000252    0.000187    0.000007 )
   M - matrix:
       0.000006    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
       0.000002    0.000005    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(7) 12.0(9)  15.6(7)       
      94(5)   95(4)   108(6)   
      V = 1976(200) 
Primitive unit cell refinement
UB fit with 14 obs out of 28 (total:28,skipped:0) (50.00%)
   UB - matrix:
      -0.001178    0.000137    0.001270   (  0.000125    0.000092    0.000003 )
       0.001088   -0.001254    0.000780   (  0.000150    0.000111    0.000004 )
       0.001742    0.001828    0.000647   (  0.000238    0.000176    0.000006 )
   M - matrix:
       0.000006    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
       0.000002    0.000005    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(6) 11.9(8)  15.6(7)       
      94(4)   96(4)   108(5)   
      V = 1971(190) 
   UB - matrix:
      -0.001180    0.000138    0.001271   (  0.000122    0.000091    0.000003 )
       0.001081   -0.001249    0.000781   (  0.000185    0.000137    0.000005 )
       0.001748    0.001823    0.000645   (  0.000252    0.000187    0.000007 )
   M - matrix:
       0.000006    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
       0.000002    0.000005    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 28 (total:28,skipped:0) (53.57%)
    unit cell:
      11.2(7) 12.0(9)  15.6(7)       
      94(5)   95(4)   108(6)   
      V = 1976(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:13 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:13 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: 141 peaks in the peak location table
141 peak locations are merged to 32 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 32 unindexed peaks to the CrysAlis peak table (32 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:13 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
52 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 1726739053!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00205
Make T-vectors: 0.17270
Make unit cell: 0.08851
Primitive unit cell refinement
UB fit with 20 obs out of 52 (total:52,skipped:0) (38.46%)
   UB - matrix:
      -0.001178    0.000137    0.001270   (  0.000122    0.000091    0.000003 )
       0.001088   -0.001254    0.000780   (  0.000185    0.000137    0.000005 )
       0.001742    0.001828    0.000647   (  0.000252    0.000187    0.000007 )
   M - matrix:
       0.000007    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.4(3)  12.0(5)  15.8(3)       
      88(2)   102(2)   106(3)   
      V = 1843(110) 
   UB - matrix:
      -0.001069    0.000054    0.001272   (  0.000055    0.000041    0.000001 )
       0.001270   -0.001386    0.000781   (  0.000132    0.000098    0.000003 )
       0.001969    0.001682    0.000640   (  0.000108    0.000080    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 52 (total:52,skipped:0) (38.46%)
    unit cell:
      10.4(3)  12.0(5)  15.8(3)       
      88(2)   102(2)   106(3)   
      V = 1843(110) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739053!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 32(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:   2 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTTSOLUTION  1:   3 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:   4 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTTSOLUTION  1:   5 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:   6 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:   7 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTTSOLUTION  1:   8 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:   9 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  10 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  11 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:  13 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  14 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  15 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTTSOLUTION  1:  16 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:  17 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  18 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  19 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:  21 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  22 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  23 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTTSOLUTION  1:  24 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:  25 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  26 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  27 98(sub) 11(all), aP(44, 0)    9.15   13.09   15.70  99.08  97.33  96.96 pr:   1822.28, r:    1822.28
UM TTTSOLUTION  5:  28 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:  30 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  31 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  32 98(sub) 11(all), aP(44, 0)    9.15   13.09   15.70  99.08  97.33  96.96 pr:   1822.28, r:    1822.28
UM TTTSOLUTION  5:  33 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
UM TTTSOLUTION  1:  34 122(sub) 15(all), aP(31, 0)   14.63   19.06   20.01  68.79  86.42  73.39 pr:   4979.74, r:    4979.74
UM TTTSOLUTION  2:  35 101(sub) 13(all), aP(31, 0)   16.32   18.19   23.04  77.63  74.38  76.74 pr:   6326.16, r:    6326.16
UM TTTSOLUTION  3:  36 111(sub) 13(all), aP(44, 0)   14.57   18.83   31.14  91.04  95.30 108.09 pr:   8073.56, r:    8073.56
UM TTTSOLUTION  4:  37 98(sub) 11(all), aP(44, 0)    9.15   13.09   15.70  99.08  97.33  96.96 pr:   1822.28, r:    1822.28
UM TTTSOLUTION  5:  38 92(sub) 9(all), aP(31, 0)    9.47   12.75   21.52  79.21  85.88  83.13 pr:   2531.75, r:    2531.75
Peak table: 500(sub) 32(all)
Best cell:   122 indexed, Niggli aP(31, 0):    14.63    19.06    20.01    68.79    86.42    73.39 prim:   4979.74, red:    4979.74
Make subset: 0.00040
Make T-vectors: 0.03621
Make unit cell: 0.09329
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 32 (total:32,skipped:0) (50.00%)
   UB - matrix:
       0.001362    0.000210   -0.000802   (  0.000055    0.000041    0.000001 )
       0.001009   -0.000192    0.001056   (  0.000132    0.000098    0.000003 )
       0.000581   -0.001445    0.000237   (  0.000108    0.000080    0.000003 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1)  19(2) 19(2)        
      74(11) 86(7) 73(10) 
      V = 4886(600) 
UB fit with 16 obs out of 32 (total:32,skipped:0) (50.00%)
   UB - matrix:
       0.001355    0.000214   -0.000823   (  0.000020    0.000037    0.000176 )
       0.001011   -0.000197    0.001083   (  0.000013    0.000024    0.000113 )
       0.000578   -0.001413    0.000105   (  0.000037    0.000068    0.000329 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1)  19(2) 19(2)        
      74(11) 86(7) 73(10) 
      V = 4886(600) 
UB fit with 15 obs out of 32 (total:32,skipped:0) (46.88%)
   UB - matrix:
       0.001355    0.000214   -0.000823   (  0.000020    0.000037    0.000176 )
       0.001011   -0.000197    0.001083   (  0.000013    0.000024    0.000113 )
       0.000578   -0.001413    0.000105   (  0.000037    0.000068    0.000329 )
   M - matrix:
       0.000003   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1) 19(1) 19(2)       
      81(9) 85(7) 74(9) 
      V = 4869(500) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 16 obs out of 32 (total:32,skipped:0) (50.00%)
   UB - matrix:
       0.001362    0.000210   -0.000802   (  0.000020    0.000037    0.000176 )
       0.001009   -0.000192    0.001056   (  0.000013    0.000024    0.000113 )
       0.000581   -0.001445    0.000237   (  0.000037    0.000068    0.000329 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1)  19(2) 19(2)        
      74(11) 86(7) 73(10) 
      V = 4886(600) 
   UB - matrix:
       0.001355    0.000214   -0.000823   (  0.000020    0.000037    0.000176 )
       0.001011   -0.000197    0.001083   (  0.000013    0.000024    0.000113 )
       0.000578   -0.001413    0.000105   (  0.000037    0.000068    0.000329 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 32 (total:32,skipped:0) (46.88%)
    unit cell:
      15(1)  19(2) 19(2)        
      74(11) 86(7) 73(10) 
      V = 4886(600) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:13 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:13 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: 151 peaks in the peak location table
151 peak locations are merged to 34 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 34 unindexed peaks to the CrysAlis peak table (34 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:13 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
50 peak differences on 17 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739053!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00207
Make T-vectors: 0.23233
Make unit cell: 0.09534
Primitive unit cell refinement
UB fit with 14 obs out of 50 (total:50,skipped:0) (28.00%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 14 obs out of 50 (total:50,skipped:0) (28.00%)
    unit cell:
      633(20000) 1581(200000) 817(40000)       
       69(12)      86(7)       73(10)    
      V = 0(600) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739054!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00230
Make T-vectors: 0.17831
Make unit cell: 0.09553
   UB - matrix:
       0.001362    0.000210   -0.000802   (  0.000020    0.000037    0.000176 )
       0.001009   -0.000192    0.001056   (  0.000013    0.000024    0.000113 )
       0.000581   -0.001445    0.000237   (  0.000037    0.000068    0.000329 )
   M - matrix:
       0.000003   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000001 )
UB fit with 14 obs out of 34 (total:34,skipped:0) (41.18%)
    unit cell:
      15(1) 19(1) 17(2)       
      90(9) 84(7) 76(9) 
      V = 4688(600) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001347    0.000226   -0.000882   (  0.000021    0.000039    0.000187 )
       0.001014   -0.000202    0.001107   (  0.000014    0.000026    0.000122 )
       0.000557   -0.001376   -0.000058   (  0.000035    0.000064    0.000304 )
   M - matrix:
       0.000003   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 34 (total:34,skipped:0) (44.12%)
    unit cell:
      15(1) 19(1) 18(1)       
      79(9) 85(7) 74(9) 
      V = 4717(500) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:14 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:14 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: 165 peaks in the peak location table
165 peak locations are merged to 38 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 38 unindexed peaks to the CrysAlis peak table (38 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:14 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...
52 peak differences on 20 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739054!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00202
Make T-vectors: 0.25164
Make unit cell: 0.08449
Primitive unit cell refinement
UB fit with 12 obs out of 52 (total:52,skipped:0) (23.08%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 12 obs out of 52 (total:52,skipped:0) (23.08%)
    unit cell:
      633(30000) 1581(300000) 817(50000)       
       69(11)      86(7)       73(10)    
      V = 0(600) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739055!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00220
Make T-vectors: 0.16441
Make unit cell: 0.07160
   UB - matrix:
       0.001362    0.000210   -0.000802   (  0.000021    0.000039    0.000187 )
       0.001009   -0.000192    0.001056   (  0.000014    0.000026    0.000122 )
       0.000581   -0.001445    0.000237   (  0.000035    0.000064    0.000304 )
   M - matrix:
       0.000003   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000001 )
UB fit with 14 obs out of 38 (total:38,skipped:0) (36.84%)
    unit cell:
      15(1) 19(1) 17(2)       
      90(9) 84(7) 76(9) 
      V = 4688(600) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001347    0.000226   -0.000882   (  0.000021    0.000039    0.000186 )
       0.001014   -0.000202    0.001107   (  0.000014    0.000026    0.000124 )
       0.000557   -0.001376   -0.000058   (  0.000035    0.000064    0.000305 )
   M - matrix:
       0.000003   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 38 (total:38,skipped:0) (39.47%)
    unit cell:
      15(1) 19(1) 18(1)       
      79(9) 85(7) 74(9) 
      V = 4717(500) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:15 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:15 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: 172 peaks in the peak location table
172 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 11:44:15 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...
58 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 1726739055!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00196
Make T-vectors: 0.25922
Make unit cell: 0.09878
Primitive unit cell refinement
UB fit with 12 obs out of 58 (total:58,skipped:0) (20.69%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 12 obs out of 58 (total:58,skipped:0) (20.69%)
    unit cell:
      633(30000) 1581(300000) 817(50000)       
       69(11)      86(7)       73(10)    
      V = 0(600) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739056!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTTSOLUTION  1:   2 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTTSOLUTION  1:   3 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTTSOLUTION  1:   4 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTTSOLUTION  1:   6 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTTSOLUTION  1:   8 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
UM TTTSOLUTION  1:  10 93(sub) 15(all), aP(31, 0)   10.68   16.70   18.53  85.69  82.48  84.91 pr:   3254.79, r:    3254.79
Peak table: 500(sub) 41(all)
Best cell:    93 indexed, Niggli aP(31, 0):    10.68    16.70    18.53    85.69    82.48    84.91 prim:   3254.79, red:    3254.79
Make subset: 0.00038
Make T-vectors: 0.08341
Make unit cell: 0.09709
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 41 (total:41,skipped:0) (34.15%)
   UB - matrix:
      -0.001469    0.001009   -0.000613   (  0.000021    0.000039    0.000186 )
       0.001187    0.001122    0.000333   (  0.000014    0.000026    0.000124 )
       0.001446   -0.000095   -0.001178   (  0.000035    0.000064    0.000305 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 16.9(7) 18.3(8)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
UB fit with 14 obs out of 41 (total:41,skipped:0) (34.15%)
   UB - matrix:
      -0.001446    0.001009   -0.000603   (  0.000114    0.000022    0.000038 )
       0.001132    0.001105    0.000318   (  0.000137    0.000027    0.000046 )
       0.001360   -0.000114   -0.001209   (  0.000154    0.000030    0.000052 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 16.9(7) 18.3(8)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
UB fit with 15 obs out of 41 (total:41,skipped:0) (36.59%)
   UB - matrix:
      -0.001480    0.001002   -0.000613   (  0.000109    0.000021    0.000037 )
       0.001084    0.001095    0.000304   (  0.000134    0.000026    0.000045 )
       0.001358   -0.000114   -0.001210   (  0.000141    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 17.1(7) 18.3(7)       
      85(3)   82(3)   82(3)   
      V = 3419(200) 
Primitive unit cell refinement
UB fit with 14 obs out of 41 (total:41,skipped:0) (34.15%)
   UB - matrix:
      -0.001446    0.001009   -0.000603   (  0.000114    0.000022    0.000038 )
       0.001132    0.001105    0.000318   (  0.000137    0.000027    0.000046 )
       0.001360   -0.000114   -0.001209   (  0.000154    0.000030    0.000052 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 16.9(7) 18.3(8)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
   UB - matrix:
      -0.001480    0.001002   -0.000613   (  0.000109    0.000021    0.000037 )
       0.001084    0.001095    0.000304   (  0.000134    0.000026    0.000045 )
       0.001358   -0.000114   -0.001210   (  0.000141    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 41 (total:41,skipped:0) (36.59%)
    unit cell:
      11.2(4) 17.1(7) 18.3(7)       
      85(3)   82(3)   82(3)   
      V = 3419(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:16 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:16 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: 185 peaks in the peak location table
185 peak locations are merged to 45 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 45 unindexed peaks to the CrysAlis peak table (45 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:16 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...
58 peak differences on 24 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739056!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00200
Make T-vectors: 0.25115
Make unit cell: 0.07156
Primitive unit cell refinement
UB fit with 4 obs out of 58 (total:58,skipped:0) (6.90%)
   UB - matrix:
      -0.001446    0.001009   -0.000603   (  0.000109    0.000021    0.000037 )
       0.001132    0.001105    0.000318   (  0.000134    0.000026    0.000045 )
       0.001360   -0.000114   -0.001209   (  0.000141    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 16.9(7) 18.3(7)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 58 (total:58,skipped:0) (6.90%)
    unit cell:
      11.2(4) 16.9(7) 18.3(7)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739057!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00224
Make T-vectors: 0.19187
Make unit cell: 0.09250
   UB - matrix:
      -0.001489    0.001001   -0.000616   (  0.000116    0.000022    0.000039 )
       0.001077    0.001094    0.000302   (  0.000135    0.000026    0.000046 )
       0.001371   -0.000112   -0.001206   (  0.000146    0.000028    0.000050 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 45 (total:45,skipped:0) (37.78%)
    unit cell:
      11.2(4) 17.1(7) 18.3(7)       
      85(3)   82(3)   82(3)   
      V = 3420(200) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.001539    0.000990   -0.000631   (  0.000124    0.000024    0.000043 )
       0.001047    0.001088    0.000293   (  0.000132    0.000026    0.000045 )
       0.001387   -0.000108   -0.001201   (  0.000139    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 45 (total:45,skipped:0) (37.78%)
    unit cell:
      11.0(4) 17.3(7) 18.3(7)       
      84(3)   82(3)   80(3)   
      V = 3413(200) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:17 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:17 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: 194 peaks in the peak location table
194 peak locations are merged to 45 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 45 unindexed peaks to the CrysAlis peak table (45 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:17 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...
56 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 1726739057!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00202
Make T-vectors: 0.26999
Make unit cell: 0.07971
Primitive unit cell refinement
UB fit with 4 obs out of 56 (total:56,skipped:0) (7.14%)
   UB - matrix:
      -0.001446    0.001009   -0.000603   (  0.000124    0.000024    0.000043 )
       0.001132    0.001105    0.000318   (  0.000132    0.000026    0.000045 )
       0.001360   -0.000114   -0.001209   (  0.000139    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 16.9(7) 18.3(7)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 56 (total:56,skipped:0) (7.14%)
    unit cell:
      11.2(4) 16.9(7) 18.3(7)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739057!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00215
Make T-vectors: 0.17750
Make unit cell: 0.08634
   UB - matrix:
      -0.001489    0.001001   -0.000616   (  0.000116    0.000022    0.000039 )
       0.001077    0.001094    0.000302   (  0.000135    0.000026    0.000046 )
       0.001371   -0.000112   -0.001206   (  0.000146    0.000028    0.000050 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 45 (total:45,skipped:0) (37.78%)
    unit cell:
      11.2(4) 17.1(7) 18.3(7)       
      85(3)   82(3)   82(3)   
      V = 3420(200) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.001539    0.000990   -0.000631   (  0.000124    0.000024    0.000042 )
       0.001047    0.001088    0.000293   (  0.000132    0.000026    0.000045 )
       0.001387   -0.000108   -0.001201   (  0.000139    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 45 (total:45,skipped:0) (37.78%)
    unit cell:
      11.0(4) 17.3(7) 18.3(7)       
      84(3)   82(3)   80(3)   
      V = 3413(200) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:18 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:18 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: 207 peaks in the peak location table
207 peak locations are merged to 48 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 48 unindexed peaks to the CrysAlis peak table (48 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:18 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...
58 peak differences on 27 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739058!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 58(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00215
Make T-vectors: 0.26782
Make unit cell: 0.07131
Primitive unit cell refinement
UB fit with 4 obs out of 58 (total:58,skipped:0) (6.90%)
   UB - matrix:
      -0.001446    0.001009   -0.000603   (  0.000124    0.000024    0.000042 )
       0.001132    0.001105    0.000318   (  0.000132    0.000026    0.000045 )
       0.001360   -0.000114   -0.001209   (  0.000139    0.000027    0.000048 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.2(4) 16.9(7) 18.3(7)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 58 (total:58,skipped:0) (6.90%)
    unit cell:
      11.2(4) 16.9(7) 18.3(7)       
      86(3)   82(3)   83(3)   
      V = 3379(200) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739058!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTTSOLUTION  1:   2 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTTSOLUTION  1:   3 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTTSOLUTION  1:   4 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTTSOLUTION  1:   6 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTTSOLUTION  1:   8 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
UM TTTSOLUTION  1:  10 155(sub) 22(all), mI(43, 2)    6.60   18.01    8.31  89.66  94.40  89.17 pr:    492.90, r:     985.80
Peak table: 500(sub) 48(all)
Best cell:   155 indexed, Niggli mI(43, 2):     6.60    18.01     8.31    89.66    94.40    89.17 prim:    492.90, red:     985.80
Make subset: 0.00036
Make T-vectors: 0.07634
Make unit cell: 0.06018
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 48 (total:48,skipped:0) (50.00%)
   UB - matrix:
      -0.001098   -0.003310   -0.001340   (  0.000124    0.000024    0.000042 )
      -0.003492    0.000124    0.000523   (  0.000132    0.000026    0.000045 )
      -0.001709    0.000282   -0.002388   (  0.000139    0.000027    0.000048 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000001    0.000000    0.000000 )
       0.000002    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(8)   8.06(16) 10.7(3)       
      111(2)    109(2)     92(1)   
      V = 493(18) 
UB fit with 24 obs out of 48 (total:48,skipped:0) (50.00%)
   UB - matrix:
      -0.001053   -0.003345   -0.001361   (  0.000049    0.000044    0.000025 )
      -0.003460    0.000097    0.000507   (  0.000037    0.000034    0.000019 )
      -0.001925    0.000466   -0.002282   (  0.000134    0.000120    0.000068 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000001    0.000000    0.000000 )
       0.000002    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(8)   8.06(16) 10.7(3)       
      111(2)    109(2)     92(1)   
      V = 493(18) 
UB fit with 24 obs out of 48 (total:48,skipped:0) (50.00%)
   UB - matrix:
      -0.001053   -0.003345   -0.001361   (  0.000049    0.000044    0.000025 )
      -0.003460    0.000097    0.000507   (  0.000037    0.000034    0.000019 )
      -0.001925    0.000466   -0.002282   (  0.000134    0.000120    0.000068 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000001    0.000000    0.000000 )
       0.000002    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(8)   8.06(16) 10.7(3)       
      111(2)    109(2)     92(1)   
      V = 493(18) 
Primitive unit cell refinement
UB fit with 24 obs out of 48 (total:48,skipped:0) (50.00%)
   UB - matrix:
      -0.001053   -0.003345   -0.001361   (  0.000049    0.000044    0.000025 )
      -0.003460    0.000097    0.000507   (  0.000037    0.000034    0.000019 )
      -0.001925    0.000466   -0.002282   (  0.000134    0.000120    0.000068 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000001    0.000000    0.000000 )
       0.000002    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(8)   8.06(16) 10.7(3)       
      111(2)    109(2)     92(1)   
      V = 493(18) 
   UB - matrix:
      -0.000307   -0.003345    0.001361   (  0.000074    0.000044    0.000025 )
       0.003967    0.000097   -0.000507   (  0.000056    0.000034    0.000019 )
      -0.000357    0.000466    0.002282   (  0.000202    0.000120    0.000068 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 48 (total:48,skipped:0) (50.00%)
    unit cell:
       6.59(11)  8.06(16) 10.5(4)       
      68(3)     73(3)     88(2)   
      V = 493(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:19 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: 219 peaks in the peak location table
219 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 11:44:19 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...
60 peak differences on 28 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739059!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00209
Make T-vectors: 0.26104
Make unit cell: 0.08096
Primitive unit cell refinement
UB fit with 14 obs out of 60 (total:60,skipped:0) (23.33%)
   UB - matrix:
      -0.001053   -0.003345   -0.001361   (  0.000074    0.000044    0.000025 )
      -0.003460    0.000097    0.000507   (  0.000056    0.000034    0.000019 )
      -0.001925    0.000466   -0.002282   (  0.000202    0.000120    0.000068 )
   M - matrix:
       0.000018    0.000001    0.000005   (  0.000001    0.000001    0.000001 )
       0.000001    0.000012    0.000003   (  0.000001    0.000001    0.000001 )
       0.000005    0.000003    0.000007   (  0.000001    0.000001    0.000001 )
    unit cell:
        6.6(3)   7.6(4) 11.5(5)       
      111(5)   115(4)   86(4)   
      V = 486(40) 
   UB - matrix:
      -0.000576   -0.003490    0.001446   (  0.000089    0.000050    0.000029 )
       0.003829    0.000021   -0.000463   (  0.000073    0.000041    0.000024 )
       0.000144    0.000747    0.002115   (  0.000204    0.000114    0.000067 )
   M - matrix:
       0.000015    0.000002   -0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 60 (total:60,skipped:0) (20.00%)
    unit cell:
       6.68(14)  7.61(16) 10.6(4)       
      69(2)     79(3)     95(2)   
      V = 488(20) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739059!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00214
Make T-vectors: 0.21585
Make unit cell: 0.07794
   UB - matrix:
      -0.000576   -0.003490    0.001446   (  0.000089    0.000050    0.000029 )
       0.003829    0.000021   -0.000463   (  0.000073    0.000041    0.000024 )
       0.000144    0.000747    0.002115   (  0.000204    0.000114    0.000067 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 50 (total:50,skipped:0) (48.00%)
    unit cell:
       6.59(11)  8.06(16) 10.5(4)       
      68(3)     73(3)     88(2)   
      V = 493(20) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.000307   -0.003345    0.001361   (  0.000074    0.000044    0.000025 )
       0.003967    0.000097   -0.000507   (  0.000056    0.000034    0.000019 )
      -0.000357    0.000466    0.002282   (  0.000202    0.000120    0.000068 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 50 (total:50,skipped:0) (48.00%)
    unit cell:
       6.59(11)  8.06(16) 10.5(4)       
      68(3)     73(3)     88(2)   
      V = 493(20) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:20 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:20 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: 239 peaks in the peak location table
239 peak locations are merged to 56 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 56 unindexed peaks to the CrysAlis peak table (56 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:20 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...
66 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 1726739060!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00200
Make T-vectors: 0.26074
Make unit cell: 0.06191
Primitive unit cell refinement
UB fit with 16 obs out of 66 (total:66,skipped:0) (24.24%)
   UB - matrix:
      -0.001053   -0.003345   -0.001361   (  0.000074    0.000044    0.000025 )
      -0.003460    0.000097    0.000507   (  0.000056    0.000034    0.000019 )
      -0.001925    0.000466   -0.002282   (  0.000202    0.000120    0.000068 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(18)   8.0(3) 10.6(4)       
      112(3)     109(3)   91(3)   
      V = 483(20) 
   UB - matrix:
      -0.000389   -0.003388    0.001387   (  0.000074    0.000042    0.000025 )
       0.003990    0.000110   -0.000514   (  0.000062    0.000035    0.000021 )
      -0.000351    0.000475    0.002272   (  0.000183    0.000104    0.000062 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 66 (total:66,skipped:0) (21.21%)
    unit cell:
       6.56(12)  7.99(15) 10.5(3)       
      68(2)     73(3)     89(2)   
      V = 485(18) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739060!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 138(sub) 27(all), mI(43, 2)    6.61   18.08    8.09  89.07  92.05  90.41 pr:    483.29, r:     966.58
Peak table: 500(sub) 56(all)
Best cell:   138 indexed, Niggli mI(43, 2):     6.61    18.08     8.09    89.07    92.05    90.41 prim:    483.29, red:     966.58
UM TTTSOLUTION  1:   2 138(sub) 27(all), mI(43, 2)    6.61   18.08    8.09  89.07  92.05  90.41 pr:    483.29, r:     966.58
Peak table: 500(sub) 56(all)
Best cell:   138 indexed, Niggli mI(43, 2):     6.61    18.08     8.09    89.07    92.05    90.41 prim:    483.29, red:     966.58
UM TTTSOLUTION  1:   3 138(sub) 27(all), mI(43, 2)    6.61   18.08    8.09  89.07  92.05  90.41 pr:    483.29, r:     966.58
Peak table: 500(sub) 56(all)
Best cell:   138 indexed, Niggli mI(43, 2):     6.61    18.08     8.09    89.07    92.05    90.41 prim:    483.29, red:     966.58
UM TTTSOLUTION  1:   4 138(sub) 27(all), mI(43, 2)    6.61   18.08    8.09  89.07  92.05  90.41 pr:    483.29, r:     966.58
Peak table: 500(sub) 56(all)
Best cell:   138 indexed, Niggli mI(43, 2):     6.61    18.08     8.09    89.07    92.05    90.41 prim:    483.29, red:     966.58
Make subset: 0.00143
Make T-vectors: 0.19799
Make unit cell: 0.08883
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 27 obs out of 56 (total:56,skipped:0) (48.21%)
   UB - matrix:
      -0.000397    0.002006   -0.001395   (  0.000074    0.000042    0.000025 )
       0.003996    0.000404    0.000517   (  0.000062    0.000035    0.000021 )
      -0.000556   -0.002689   -0.002345   (  0.000183    0.000104    0.000062 )
   M - matrix:
       0.000016    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.62(8)   8.10(9) 10.44(13)       
      112(1)    107(2)    92(1)     
      V = 489(10) 
UB fit with 27 obs out of 56 (total:56,skipped:0) (48.21%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000056    0.000015    0.000020 )
       0.003976    0.000408    0.000510   (  0.000043    0.000011    0.000015 )
      -0.000491   -0.002714   -0.002325   (  0.000145    0.000038    0.000051 )
   M - matrix:
       0.000016    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.62(8)   8.10(9) 10.44(13)       
      112(1)    107(2)    92(1)     
      V = 489(10) 
UB fit with 27 obs out of 56 (total:56,skipped:0) (48.21%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000056    0.000015    0.000020 )
       0.003976    0.000408    0.000510   (  0.000043    0.000011    0.000015 )
      -0.000491   -0.002714   -0.002325   (  0.000145    0.000038    0.000051 )
   M - matrix:
       0.000016    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.62(8)   8.10(9) 10.44(13)       
      112(1)    107(2)    92(1)     
      V = 489(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 27 obs out of 56 (total:56,skipped:0) (48.21%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000056    0.000015    0.000020 )
       0.003976    0.000408    0.000510   (  0.000043    0.000011    0.000015 )
      -0.000491   -0.002714   -0.002325   (  0.000145    0.000038    0.000051 )
   M - matrix:
       0.000016    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.62(8)   8.10(9) 10.44(13)       
      112(1)    107(2)    92(1)     
      V = 489(10) 
   No constraint
   UB - matrix:
      -0.000304    0.000695   -0.002703   (  0.000065    0.000014    0.000034 )
      -0.003662   -0.000241   -0.000189   (  0.000093    0.000020    0.000050 )
      -0.000615    0.001176    0.001517   (  0.000115    0.000025    0.000061 )
   M - matrix:
       0.000014   -0.000000    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000304    0.000695   -0.002703   (  0.000065    0.000014    0.000034 )
      -0.003662   -0.000241   -0.000189   (  0.000093    0.000020    0.000050 )
      -0.000615    0.001176    0.001517   (  0.000115    0.000025    0.000061 )
   M - matrix:
       0.000014    0.000000    0.000001   (  0.000001    0.000000    0.000000 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 56 (total:56,skipped:0) (48.21%)
    unit cell:
       6.75(17) 18.1(3)  8.09(11)       
      89(1)     93(2)   89(2)     
      V = 987(30) 
    unit cell:
       6.77(18) 17.85(15)  8.19(9)       
      90.0      94(2)     90.0     
      V = 987(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:21 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:21 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: 249 peaks in the peak location table
249 peak locations are merged to 60 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 60 unindexed peaks to the CrysAlis peak table (60 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:21 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...
72 peak differences on 33 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739061!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 72(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00200
Make T-vectors: 0.34918
Make unit cell: 0.08525
Primitive unit cell refinement
UB fit with 14 obs out of 72 (total:72,skipped:0) (19.44%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000065    0.000014    0.000034 )
       0.003976    0.000408    0.000510   (  0.000093    0.000020    0.000050 )
      -0.000491   -0.002714   -0.002325   (  0.000115    0.000025    0.000061 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000004   (  0.000001    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(12)   7.99(11) 10.52(16)       
      112(1)     107(2)     91(2)     
      V = 485(13) 
   No constraint
   UB - matrix:
      -0.000682    0.000611   -0.002493   (  0.000171    0.000044    0.000104 )
      -0.003726   -0.000252   -0.000151   (  0.000277    0.000071    0.000168 )
      -0.000636    0.001165    0.001535   (  0.000092    0.000024    0.000056 )
   M - matrix:
       0.000015   -0.000000    0.000001   (  0.000002    0.000000    0.000001 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000009   (  0.000001    0.000000    0.000001 )
   Constraint
   UB - matrix:
      -0.000682    0.000611   -0.002493   (  0.000171    0.000044    0.000104 )
      -0.003726   -0.000252   -0.000151   (  0.000277    0.000071    0.000168 )
      -0.000636    0.001165    0.001535   (  0.000092    0.000024    0.000056 )
   M - matrix:
       0.000262    0.000067   -0.000157   (  0.000000    0.000000    0.000000 )
       0.000067    0.000020   -0.000043   (  0.000000    0.000000    0.000000 )
      -0.000157   -0.000043    0.000110   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 72 (total:72,skipped:0) (16.67%)
    unit cell:
       6.6(5) 18.8(5)  8.6(3)       
      95(2)   97(4)   87(4)   
      V = 1060(80) 
    unit cell:
       8.94964(2) 30.50251(7)  13.05065(3)       
      65.5714(3)  59.1070(4)  120.6704(4)  
      V = 1060.011(5) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739061!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00207
Make T-vectors: 0.24981
Make unit cell: 0.10216
   UB - matrix:
      -0.000682    0.000611   -0.002493   (  0.000171    0.000044    0.000104 )
      -0.003726   -0.000252   -0.000151   (  0.000277    0.000071    0.000168 )
      -0.000636    0.001165    0.001535   (  0.000092    0.000024    0.000056 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 60 (total:60,skipped:0) (40.00%)
    unit cell:
       6.72(19) 18.7(4)  7.92(12)       
      90(1)     91(2)   87(2)     
      V = 993(30) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   No constraint
   UB - matrix:
      -0.000305    0.000695   -0.002702   (  0.000059    0.000013    0.000032 )
      -0.003670   -0.000243   -0.000185   (  0.000086    0.000019    0.000046 )
      -0.000675    0.001164    0.001546   (  0.000111    0.000024    0.000059 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000305    0.000695   -0.002702   (  0.000059    0.000013    0.000032 )
      -0.003670   -0.000243   -0.000185   (  0.000086    0.000019    0.000046 )
      -0.000675    0.001164    0.001546   (  0.000111    0.000024    0.000059 )
   M - matrix:
       0.000011   -0.000001    0.000003   (  0.000014    0.000003    0.000008 )
      -0.000001    0.000002    0.000000   (  0.000003    0.000001    0.000002 )
       0.000003    0.000000    0.000008   (  0.000008    0.000002    0.000004 )
UB fit with 28 obs out of 60 (total:60,skipped:0) (46.67%)
    unit cell:
       6.71(15) 18.2(3)  8.05(10)       
      90(1)     92(1)   89(2)     
      V = 984(30) 
    unit cell:
       7(5)   17(3)   8(3)        
      100(20) 109(50) 78(40) 
      V = 984(700) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:22 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: 266 peaks in the peak location table
266 peak locations are merged to 66 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 66 unindexed peaks to the CrysAlis peak table (66 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:22 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739062!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.02148
Make unit cell: 0.02343
Primitive unit cell refinement
UB fit with 16 obs out of 82 (total:82,skipped:0) (19.51%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000059    0.000013    0.000032 )
       0.003976    0.000408    0.000510   (  0.000086    0.000019    0.000046 )
      -0.000491   -0.002714   -0.002325   (  0.000111    0.000024    0.000059 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(6)   8.01(7) 10.61(10)       
      112.7(9)  105(1)    90.8(10)  
      V = 493(8) 
   No constraint
   UB - matrix:
      -0.000269    0.000706   -0.002717   (  0.000246    0.000059    0.000140 )
      -0.003657   -0.000236   -0.000188   (  0.000509    0.000122    0.000289 )
      -0.000454    0.001207    0.001437   (  0.000146    0.000035    0.000083 )
   M - matrix:
       0.000014    0.000000    0.000001   (  0.000004    0.000001    0.000001 )
       0.000000    0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000001   -0.000000    0.000009   (  0.000001    0.000000    0.000001 )
   Constraint
   UB - matrix:
      -0.000269    0.000706   -0.002717   (  0.000246    0.000059    0.000140 )
      -0.003657   -0.000236   -0.000188   (  0.000509    0.000122    0.000289 )
      -0.000454    0.001207    0.001437   (  0.000146    0.000035    0.000083 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000019    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000008 )
UB fit with 12 obs out of 82 (total:82,skipped:0) (14.63%)
    unit cell:
       6.8(9) 17.7(6)  8.2(3)       
      88(3)   94(6)   91(6)   
      V = 984(140) 
    unit cell:
       7(4)   18(3)  8(3)       
      89.5(7) 91(2) 89(1) 
      V = 984(700) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739062!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00211
Make T-vectors: 0.27980
Make unit cell: 0.09384
   UB - matrix:
      -0.000306    0.000695   -0.002703   (  0.000062    0.000013    0.000033 )
      -0.003685   -0.000246   -0.000179   (  0.000089    0.000019    0.000048 )
      -0.000591    0.001181    0.001519   (  0.000092    0.000020    0.000050 )
   M - matrix:
       0.000014   -0.000000    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 66 (total:66,skipped:0) (40.91%)
    unit cell:
       6.71(16) 18.0(3)  8.09(10)       
      89(1)     93(1)   90(2)     
      V = 978(20) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   No constraint
   UB - matrix:
      -0.000327    0.000690   -0.002692   (  0.000046    0.000010    0.000026 )
      -0.003679   -0.000244   -0.000180   (  0.000064    0.000014    0.000036 )
      -0.000713    0.001157    0.001567   (  0.000085    0.000019    0.000048 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000327    0.000690   -0.002692   (  0.000046    0.000010    0.000026 )
      -0.003679   -0.000244   -0.000180   (  0.000064    0.000014    0.000036 )
      -0.000713    0.001157    0.001567   (  0.000085    0.000019    0.000048 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000011    0.000002    0.000006 )
       0.000000    0.000002   -0.000000   (  0.000002    0.000001    0.000001 )
       0.000000   -0.000000    0.000010   (  0.000006    0.000001    0.000004 )
UB fit with 31 obs out of 66 (total:66,skipped:0) (46.97%)
    unit cell:
       6.68(11) 18.3(2)  8.05(8)       
      90.1(10)  92(1)   88(1)    
      V = 985(20) 
    unit cell:
       7(2)  18(3)   8(2)        
      90(18) 91(30) 90(20) 
      V = 985(400) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:22 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: 271 peaks in the peak location table
271 peak locations are merged to 67 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 67 unindexed peaks to the CrysAlis peak table (67 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:23 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
78 peak differences on 37 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739063!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.03020
Make unit cell: 0.04522
Primitive unit cell refinement
UB fit with 16 obs out of 78 (total:78,skipped:0) (20.51%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000046    0.000010    0.000026 )
       0.003976    0.000408    0.000510   (  0.000064    0.000014    0.000036 )
      -0.000491   -0.002714   -0.002325   (  0.000085    0.000019    0.000048 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(9)   8.10(9) 10.52(13)       
      112(1)    107(1)    92(1)     
      V = 484(10) 
   No constraint
   UB - matrix:
      -0.000426    0.000669   -0.002630   (  0.000128    0.000032    0.000078 )
      -0.003827   -0.000276   -0.000095   (  0.000259    0.000064    0.000156 )
      -0.000502    0.001195    0.001463   (  0.000074    0.000018    0.000045 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000002    0.000000    0.000001 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000009   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000426    0.000669   -0.002630   (  0.000128    0.000032    0.000078 )
      -0.003827   -0.000276   -0.000095   (  0.000259    0.000064    0.000156 )
      -0.000502    0.001195    0.001463   (  0.000074    0.000018    0.000045 )
   M - matrix:
       0.000134    0.000036   -0.000082   (  0.000000    0.000000    0.000000 )
       0.000036    0.000013   -0.000025   (  0.000000    0.000000    0.000000 )
      -0.000082   -0.000025    0.000067   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 78 (total:78,skipped:0) (15.38%)
    unit cell:
       6.5(4) 18.0(3)  8.35(19)       
      90(2)   94(3)   92(3)     
      V = 970(70) 
    unit cell:
       8.391093(5) 26.584306(14)  11.288157(6)       
      65.45826(7)  61.71221(8)   120.36159(8)  
      V = 970.1163(10) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739063!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00206
Make T-vectors: 0.25808
Make unit cell: 0.09501
   UB - matrix:
      -0.000426    0.000669   -0.002630   (  0.000128    0.000032    0.000078 )
      -0.003827   -0.000276   -0.000095   (  0.000259    0.000064    0.000156 )
      -0.000502    0.001195    0.001463   (  0.000074    0.000018    0.000045 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 67 (total:67,skipped:0) (43.28%)
    unit cell:
       6.70(13) 18.2(2)  8.06(9)       
      90(1)     92(1)   89(1)    
      V = 980(20) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   No constraint
   UB - matrix:
      -0.000295    0.000697   -0.002707   (  0.000045    0.000010    0.000025 )
      -0.003684   -0.000246   -0.000178   (  0.000064    0.000014    0.000036 )
      -0.000718    0.001156    0.001569   (  0.000085    0.000019    0.000048 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000295    0.000697   -0.002707   (  0.000045    0.000010    0.000025 )
      -0.003684   -0.000246   -0.000178   (  0.000064    0.000014    0.000036 )
      -0.000718    0.001156    0.001569   (  0.000085    0.000019    0.000048 )
   M - matrix:
       0.000014   -0.000000    0.000001   (  0.000010    0.000002    0.000006 )
      -0.000000    0.000002    0.000000   (  0.000002    0.000001    0.000001 )
       0.000001    0.000000    0.000009   (  0.000006    0.000001    0.000003 )
UB fit with 32 obs out of 67 (total:67,skipped:0) (47.76%)
    unit cell:
       6.67(11) 18.3(2)  8.01(8)       
      89.7(10)  92(1)   89(1)    
      V = 977(20) 
    unit cell:
       7(2)  18(2)   8(1)        
      92(18) 95(30) 87(20) 
      V = 977(400) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:23 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:23 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: 281 peaks in the peak location table
281 peak locations are merged to 69 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 69 unindexed peaks to the CrysAlis peak table (69 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:23 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739063!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.02030
Make unit cell: 0.03194
Primitive unit cell refinement
UB fit with 16 obs out of 78 (total:78,skipped:0) (20.51%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000045    0.000010    0.000025 )
       0.003976    0.000408    0.000510   (  0.000064    0.000014    0.000036 )
      -0.000491   -0.002714   -0.002325   (  0.000085    0.000019    0.000048 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.50(9)   8.10(9) 10.53(13)       
      112(1)    107(1)    92(1)     
      V = 484(10) 
   No constraint
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000002    0.000000    0.000001 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000009   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000135    0.000036   -0.000083   (  0.000000    0.000000    0.000000 )
       0.000036    0.000013   -0.000025   (  0.000000    0.000000    0.000000 )
      -0.000083   -0.000025    0.000067   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 78 (total:78,skipped:0) (15.38%)
    unit cell:
       6.5(4) 18.0(3)  8.35(19)       
      90(2)   93(3)   92(3)     
      V = 970(70) 
    unit cell:
       8.389950(10) 26.59611(3)   11.293761(12)       
      65.45782(14)  61.69416(16) 120.36294(16)  
      V = 969.5306(19) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739063!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00203
Make T-vectors: 0.29857
Make unit cell: 0.08560
   UB - matrix:
      -0.000331    0.000689   -0.002686   (  0.000040    0.000009    0.000023 )
      -0.003734   -0.000258   -0.000146   (  0.000032    0.000007    0.000018 )
      -0.000651    0.001168    0.001542   (  0.000090    0.000020    0.000051 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 69 (total:69,skipped:0) (46.38%)
    unit cell:
       6.60(6) 18.2(2)  8.10(8)       
      89.9(10) 92.1(9) 90(1)    
      V = 972(18) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   No constraint
   UB - matrix:
      -0.000307    0.000694   -0.002702   (  0.000037    0.000009    0.000022 )
      -0.003709   -0.000251   -0.000165   (  0.000053    0.000012    0.000031 )
      -0.000712    0.001158    0.001566   (  0.000071    0.000016    0.000041 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000307    0.000694   -0.002702   (  0.000037    0.000009    0.000022 )
      -0.003709   -0.000251   -0.000165   (  0.000053    0.000012    0.000031 )
      -0.000712    0.001158    0.001566   (  0.000071    0.000016    0.000041 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000007    0.000002    0.000004 )
      -0.000000    0.000002    0.000000   (  0.000002    0.000000    0.000001 )
       0.000000    0.000000    0.000010   (  0.000004    0.000001    0.000003 )
UB fit with 33 obs out of 69 (total:69,skipped:0) (47.83%)
    unit cell:
       6.63(9) 18.3(2)  8.03(7)       
      89.7(8)  91.6(9) 89(1)    
      V = 973(19) 
    unit cell:
       7(2)  18(2)   8(1)        
      90(13) 92(20) 89(18) 
      V = 973(200) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:24 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:24 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: 283 peaks in the peak location table
283 peak locations are merged to 69 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 69 unindexed peaks to the CrysAlis peak table (69 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:24 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739064!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.02033
Make unit cell: 0.02565
Primitive unit cell refinement
UB fit with 16 obs out of 78 (total:78,skipped:0) (20.51%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000037    0.000009    0.000022 )
       0.003976    0.000408    0.000510   (  0.000053    0.000012    0.000031 )
      -0.000491   -0.002714   -0.002325   (  0.000071    0.000016    0.000041 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.50(9)   8.10(9) 10.53(13)       
      112(1)    107(1)    92(1)     
      V = 484(10) 
   No constraint
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000002    0.000000    0.000001 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000009   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000135    0.000036   -0.000083   (  0.000000    0.000000    0.000000 )
       0.000036    0.000013   -0.000025   (  0.000000    0.000000    0.000000 )
      -0.000083   -0.000025    0.000067   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 78 (total:78,skipped:0) (15.38%)
    unit cell:
       6.5(4) 18.0(3)  8.35(19)       
      90(2)   93(3)   92(3)     
      V = 970(70) 
    unit cell:
       8.389950(10) 26.59611(3)   11.293761(12)       
      65.45782(14)  61.69416(16) 120.36294(16)  
      V = 969.5306(19) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739064!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00197
Make T-vectors: 0.30752
Make unit cell: 0.09426
   UB - matrix:
      -0.000331    0.000689   -0.002686   (  0.000040    0.000009    0.000023 )
      -0.003734   -0.000258   -0.000146   (  0.000032    0.000007    0.000018 )
      -0.000651    0.001168    0.001542   (  0.000090    0.000020    0.000051 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 69 (total:69,skipped:0) (46.38%)
    unit cell:
       6.60(6) 18.2(2)  8.10(8)       
      89.9(10) 92.1(9) 90(1)    
      V = 972(18) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   No constraint
   UB - matrix:
      -0.000307    0.000694   -0.002702   (  0.000037    0.000009    0.000022 )
      -0.003709   -0.000251   -0.000165   (  0.000053    0.000012    0.000031 )
      -0.000712    0.001158    0.001566   (  0.000071    0.000016    0.000041 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000307    0.000694   -0.002702   (  0.000037    0.000009    0.000022 )
      -0.003709   -0.000251   -0.000165   (  0.000053    0.000012    0.000031 )
      -0.000712    0.001158    0.001566   (  0.000071    0.000016    0.000041 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000007    0.000002    0.000004 )
      -0.000000    0.000002    0.000000   (  0.000002    0.000000    0.000001 )
       0.000000    0.000000    0.000010   (  0.000004    0.000001    0.000003 )
UB fit with 33 obs out of 69 (total:69,skipped:0) (47.83%)
    unit cell:
       6.63(9) 18.3(2)  8.03(7)       
      89.7(8)  91.6(9) 89(1)    
      V = 973(19) 
    unit cell:
       7(2)  18(2)   8(1)        
      90(13) 92(20) 89(18) 
      V = 973(200) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:25 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: 299 peaks in the peak location table
299 peak locations are merged to 73 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 73 unindexed peaks to the CrysAlis peak table (73 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:25 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739065!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.02454
Make unit cell: 0.03659
Primitive unit cell refinement
UB fit with 16 obs out of 90 (total:90,skipped:0) (17.78%)
   UB - matrix:
      -0.000349    0.001995   -0.001374   (  0.000037    0.000009    0.000022 )
       0.003976    0.000408    0.000510   (  0.000053    0.000012    0.000031 )
      -0.000491   -0.002714   -0.002325   (  0.000071    0.000016    0.000041 )
   M - matrix:
       0.000017    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.50(9)   8.10(9) 10.53(13)       
      112(1)    107(1)    92(1)     
      V = 484(10) 
   No constraint
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000002    0.000000    0.000001 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000009   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000135    0.000036   -0.000083   (  0.000000    0.000000    0.000000 )
       0.000036    0.000013   -0.000025   (  0.000000    0.000000    0.000000 )
      -0.000083   -0.000025    0.000067   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 90 (total:90,skipped:0) (13.33%)
    unit cell:
       6.5(4) 18.0(3)  8.35(19)       
      90(2)   93(3)   92(3)     
      V = 970(70) 
    unit cell:
       8.389950(10) 26.59611(3)   11.293761(12)       
      65.45782(14)  61.69416(16) 120.36294(16)  
      V = 969.5306(19) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739065!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 73(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00200
Make T-vectors: 0.31038
Make unit cell: 0.07946
   UB - matrix:
      -0.000437    0.000667   -0.002625   (  0.000129    0.000032    0.000078 )
      -0.003838   -0.000278   -0.000089   (  0.000259    0.000065    0.000156 )
      -0.000524    0.001190    0.001475   (  0.000075    0.000019    0.000045 )
   M - matrix:
       0.000014   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 73 (total:73,skipped:0) (39.73%)
    unit cell:
       6.70(9) 18.2(2)   8.10(8)       
      90.0(9)  92.7(10) 89(1)    
      V = 987(20) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   No constraint
   UB - matrix:
      -0.000308    0.000694   -0.002701   (  0.000036    0.000008    0.000021 )
      -0.003680   -0.000245   -0.000181   (  0.000059    0.000014    0.000035 )
      -0.000707    0.001159    0.001563   (  0.000068    0.000016    0.000040 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000308    0.000694   -0.002701   (  0.000036    0.000008    0.000021 )
      -0.003680   -0.000245   -0.000181   (  0.000059    0.000014    0.000035 )
      -0.000707    0.001159    0.001563   (  0.000068    0.000016    0.000040 )
   M - matrix:
       0.000014   -0.000000    0.000001   (  0.000007    0.000002    0.000004 )
      -0.000000    0.000002    0.000000   (  0.000002    0.000000    0.000001 )
       0.000001    0.000000    0.000009   (  0.000004    0.000001    0.000002 )
UB fit with 34 obs out of 73 (total:73,skipped:0) (46.58%)
    unit cell:
       6.68(10) 18.3(2)  8.03(7)       
      89.8(8)   91.9(9) 89(1)    
      V = 981(20) 
    unit cell:
       7(2)  18(2)   8(1)        
      91(12) 94(20) 88(18) 
      V = 981(200) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:25 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: 314 peaks in the peak location table
314 peak locations are merged to 77 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 77 unindexed peaks to the CrysAlis peak table (77 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:26 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739066!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 10(sub) 12(all), aP(44, 0)    2.12    2.33    5.64  92.51  96.21 111.68 pr:     25.58, r:      25.58
Peak table: 100(sub) 100(all)
Best cell:    10 indexed, Niggli aP(44, 0):     2.12     2.33     5.64    92.51    96.21   111.68 prim:     25.58, red:      25.58
UM TTTSOLUTION  1:   2 10(sub) 12(all), aP(44, 0)    2.12    2.33    5.64  92.51  96.21 111.68 pr:     25.58, r:      25.58
Peak table: 100(sub) 100(all)
Best cell:    10 indexed, Niggli aP(44, 0):     2.12     2.33     5.64    92.51    96.21   111.68 prim:     25.58, red:      25.58
UM TTTSOLUTION  1:   3 16(sub) 14(all), aP(31, 0)    4.16    4.89    6.35  74.94  87.36  85.49 pr:    124.14, r:     124.14
Peak table: 100(sub) 100(all)
Best cell:    16 indexed, Niggli aP(31, 0):     4.16     4.89     6.35    74.94    87.36    85.49 prim:    124.14, red:     124.14
UM TTTSOLUTION  1:   4 16(sub) 14(all), aP(31, 0)    4.16    4.89    6.35  74.94  87.36  85.49 pr:    124.14, r:     124.14
Peak table: 100(sub) 100(all)
Best cell:    16 indexed, Niggli aP(31, 0):     4.16     4.89     6.35    74.94    87.36    85.49 prim:    124.14, red:     124.14
UM TTTSOLUTION  1:   5 16(sub) 14(all), aP(31, 0)    4.16    4.89    6.35  74.94  87.36  85.49 pr:    124.14, r:     124.14
Peak table: 100(sub) 100(all)
Best cell:    16 indexed, Niggli aP(31, 0):     4.16     4.89     6.35    74.94    87.36    85.49 prim:    124.14, red:     124.14
UM TTTSOLUTION  1:   6 16(sub) 14(all), aP(31, 0)    4.16    4.89    6.35  74.94  87.36  85.49 pr:    124.14, r:     124.14
Peak table: 100(sub) 100(all)
Best cell:    16 indexed, Niggli aP(31, 0):     4.16     4.89     6.35    74.94    87.36    85.49 prim:    124.14, red:     124.14
Make subset: 0.00001
Make T-vectors: 0.01630
Make unit cell: 0.03522
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 100 (total:100,skipped:0) (10.00%)
   UB - matrix:
       0.001956    0.004877   -0.000583   (  0.000036    0.000008    0.000021 )
       0.001326   -0.001100    0.003965   (  0.000059    0.000014    0.000035 )
       0.005574   -0.001850   -0.000857   (  0.000068    0.000016    0.000040 )
   M - matrix:
       0.000039    0.000006   -0.000006   (  0.000001    0.000003    0.000002 )
       0.000006    0.000041   -0.000008   (  0.000003    0.000010    0.000005 )
      -0.000006   -0.000008    0.000013   (  0.000002    0.000005    0.000003 )
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
UB fit with 10 obs out of 100 (total:100,skipped:0) (10.00%)
   UB - matrix:
       0.002182    0.006210   -0.001694   (  0.000096    0.000818    0.000651 )
       0.001530    0.000179    0.002937   (  0.000054    0.000458    0.000365 )
       0.005626   -0.001384   -0.001261   (  0.000051    0.000433    0.000345 )
   M - matrix:
       0.000039    0.000006   -0.000006   (  0.000001    0.000003    0.000002 )
       0.000006    0.000041   -0.000008   (  0.000003    0.000010    0.000005 )
      -0.000006   -0.000008    0.000013   (  0.000002    0.000005    0.000003 )
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
UB fit with 14 obs out of 100 (total:100,skipped:0) (14.00%)
   UB - matrix:
       0.002182    0.006210   -0.001694   (  0.000096    0.000818    0.000651 )
       0.001530    0.000179    0.002937   (  0.000054    0.000458    0.000365 )
       0.005626   -0.001384   -0.001261   (  0.000051    0.000433    0.000345 )
   M - matrix:
       0.000039    0.000009   -0.000009   (  0.000000    0.000001    0.000001 )
       0.000009    0.000047   -0.000012   (  0.000001    0.000006    0.000002 )
      -0.000009   -0.000012    0.000015   (  0.000001    0.000002    0.000002 )
    unit cell:
       4.31(13)  4.1(2)  7.7(4)       
      66(6)     72(4)   94(4)   
      V = 116(9) 
Primitive unit cell refinement
UB fit with 10 obs out of 100 (total:100,skipped:0) (10.00%)
   UB - matrix:
       0.001956    0.004877   -0.000583   (  0.000096    0.000818    0.000651 )
       0.001326   -0.001100    0.003965   (  0.000054    0.000458    0.000365 )
       0.005574   -0.001850   -0.000857   (  0.000051    0.000433    0.000345 )
   M - matrix:
       0.000039    0.000006   -0.000006   (  0.000001    0.000003    0.000002 )
       0.000006    0.000041   -0.000008   (  0.000003    0.000010    0.000005 )
      -0.000006   -0.000008    0.000013   (  0.000002    0.000005    0.000003 )
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
   UB - matrix:
       0.002182    0.006210   -0.001694   (  0.000096    0.000818    0.000651 )
       0.001530    0.000179    0.002937   (  0.000054    0.000458    0.000365 )
       0.005626   -0.001384   -0.001261   (  0.000051    0.000433    0.000345 )
   M - matrix:
       0.000039    0.000006   -0.000006   (  0.000001    0.000003    0.000002 )
       0.000006    0.000041   -0.000008   (  0.000003    0.000010    0.000005 )
      -0.000006   -0.000008    0.000013   (  0.000002    0.000005    0.000003 )
UB fit with 14 obs out of 100 (total:100,skipped:0) (14.00%)
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 77 (total:77,skipped:0) (12.99%)
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 77 (total:77,skipped:0) (12.99%)
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 77 (total:77,skipped:0) (12.99%)
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 13.0%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 5.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 14.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 5.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 14.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 8.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 14.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 3.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 14.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 13.0%; starting indexation 13.0%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 77 (total:77,skipped:0) (12.99%)
    unit cell:
       4.21(13)  4.2(2)  7.7(4)       
      71(6)     76(4)   93(4)   
      V = 123(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 77 (total:77,skipped:0) (12.99%)
    unit cell:
       4.21(13)  4.2(2)  7.7(4)       
      71(6)     76(4)   93(4)   
      V = 123(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:26 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:26 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: 327 peaks in the peak location table
327 peak locations are merged to 82 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 82 unindexed peaks to the CrysAlis peak table (82 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:26 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739066!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.04177
Make unit cell: 0.03314
Primitive unit cell refinement
UB fit with 10 obs out of 116 (total:116,skipped:0) (8.62%)
   UB - matrix:
       0.002182    0.006210   -0.001694   (  0.000096    0.000818    0.000651 )
       0.001530    0.000179    0.002937   (  0.000054    0.000458    0.000365 )
       0.005626   -0.001384   -0.001261   (  0.000051    0.000433    0.000345 )
   M - matrix:
       0.000039    0.000006   -0.000006   (  0.000001    0.000003    0.000002 )
       0.000006    0.000041   -0.000008   (  0.000003    0.000010    0.000005 )
      -0.000006   -0.000008    0.000013   (  0.000002    0.000005    0.000003 )
    unit cell:
       4.2(3)  4.2(5)  7.7(8)       
      71(12)  76(8)   93(7)   
      V = 123(20) 
   UB - matrix:
       0.000122    0.004639   -0.002093   (  0.000302    0.000087    0.000331 )
       0.004359    0.003154    0.002825   (  0.000160    0.000046    0.000176 )
       0.004184   -0.002587   -0.001471   (  0.000143    0.000041    0.000157 )
   M - matrix:
       0.000037    0.000003    0.000006   (  0.000002    0.000002    0.000001 )
       0.000003    0.000038    0.000003   (  0.000002    0.000001    0.000002 )
       0.000006    0.000003    0.000015   (  0.000001    0.000002    0.000002 )
UB fit with 14 obs out of 116 (total:116,skipped:0) (12.07%)
    unit cell:
       4.31(14)   4.1(2)  6.9(3)       
      96(4)     104(3)   94(4)   
      V = 116(9) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739066!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 21(sub) 35(all), aP(31, 0)   13.82   14.47   15.30  62.66  64.46  83.78 pr:   2437.17, r:    2437.17
UM TTTSOLUTION  2:   2 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  3:   3 21(sub) 29(all), mI(41, 2)    6.54    8.01   18.70  90.16  91.82  89.33 pr:    489.61, r:     979.22
Peak table: 82(sub) 82(all)
Best cell:    21 indexed, Niggli aP(31, 0):    13.82    14.47    15.30    62.66    64.46    83.78 prim:   2437.17, red:    2437.17
UM TTTSOLUTION  1:   4 26(sub) 34(all), mI(43, 2)    6.56   18.20    8.11  89.95  91.76  89.62 pr:    483.57, r:     967.15
UM TTTSOLUTION  2:   5 21(sub) 35(all), aP(31, 0)   13.82   14.47   15.30  62.66  64.46  83.78 pr:   2437.17, r:    2437.17
UM TTTSOLUTION  3:   6 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
Peak table: 82(sub) 82(all)
Best cell:    26 indexed, Niggli mI(43, 2):     6.56    18.20     8.11    89.95    91.76    89.62 prim:    483.57, red:     967.15
UM TTTSOLUTION  1:   7 26(sub) 34(all), mI(43, 2)    6.56   18.20    8.11  89.95  91.76  89.62 pr:    483.57, r:     967.15
UM TTTSOLUTION  2:   8 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  3:   9 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  4:  10 20(sub) 29(all), mC(39, 2)   27.08    8.04   22.38  89.53  98.12  89.36 pr:   2410.17, r:    4820.33
UM TTTSOLUTION  5:  11 26(sub) 27(all), aP(44, 0)   10.48   19.22   27.86 101.95 100.72  95.10 pr:   5344.67, r:    5344.67
UM TTTSOLUTION  6:  12 23(sub) 24(all), aP(31, 0)   10.37   13.16   22.49  83.36  88.51  72.07 pr:   2900.71, r:    2900.71
UM TTTSOLUTION  7:  13 25(sub) 20(all), aP(44, 0)   10.51   15.47   22.19 109.43  90.72  92.70 pr:   3395.69, r:    3395.69
Peak table: 82(sub) 82(all)
Best cell:    26 indexed, Niggli mI(43, 2):     6.56    18.20     8.11    89.95    91.76    89.62 prim:    483.57, red:     967.15
UM TTTSOLUTION  1:  14 26(sub) 34(all), mI(43, 2)    6.56   18.20    8.11  89.95  91.76  89.62 pr:    483.57, r:     967.15
UM TTTSOLUTION  2:  15 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  3:  16 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  4:  17 20(sub) 29(all), mC(39, 2)   27.08    8.04   22.38  89.53  98.12  89.36 pr:   2410.17, r:    4820.33
UM TTTSOLUTION  5:  18 21(sub) 25(all), mC(14, 2)   10.55   18.19   30.24  89.95  97.49  89.87 pr:   2875.41, r:    5750.81
UM TTTSOLUTION  6:  19 25(sub) 20(all), aP(44, 0)   10.51   15.47   22.19 109.43  90.72  92.70 pr:   3395.69, r:    3395.69
Peak table: 82(sub) 82(all)
Best cell:    26 indexed, Niggli mI(43, 2):     6.56    18.20     8.11    89.95    91.76    89.62 prim:    483.57, red:     967.15
UM TTTSOLUTION  1:  20 26(sub) 34(all), mI(43, 2)    6.56   18.20    8.11  89.95  91.76  89.62 pr:    483.57, r:     967.15
UM TTTSOLUTION  2:  21 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  3:  22 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  4:  23 20(sub) 29(all), mC(39, 2)   27.08    8.04   22.38  89.53  98.12  89.36 pr:   2410.17, r:    4820.33
UM TTTSOLUTION  5:  24 21(sub) 25(all), mC(14, 2)   10.55   18.19   30.24  89.95  97.49  89.87 pr:   2875.41, r:    5750.81
UM TTTSOLUTION  6:  25 25(sub) 20(all), aP(44, 0)   10.51   15.47   22.19 109.43  90.72  92.70 pr:   3395.69, r:    3395.69
Peak table: 82(sub) 82(all)
Best cell:    26 indexed, Niggli mI(43, 2):     6.56    18.20     8.11    89.95    91.76    89.62 prim:    483.57, red:     967.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 24(sub) 38(all), aP(44, 0)    7.18    8.07   10.37 111.70 104.35  93.34 pr:    533.60, r:     533.60
UM TTTSOLUTION  2:  27 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  28 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  4:  29 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  5:  30 21(sub) 25(all), mC(14, 2)   10.55   18.19   30.24  89.95  97.49  89.87 pr:   2875.41, r:    5750.81
UM TTTSOLUTION  6:  31 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
UM TTTSOLUTION  7:  32 25(sub) 20(all), aP(44, 0)   10.51   15.47   22.19 109.43  90.72  92.70 pr:   3395.69, r:    3395.69
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli aP(44, 0):     7.18     8.07    10.37   111.70   104.35    93.34 prim:    533.60, red:     533.60
UM TTTSOLUTION  1:  33 24(sub) 38(all), aP(44, 0)    7.18    8.07   10.37 111.70 104.35  93.34 pr:    533.60, r:     533.60
UM TTTSOLUTION  2:  34 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  35 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  36 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  37 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  38 21(sub) 25(all), mC(14, 2)   10.55   18.19   30.24  89.95  97.49  89.87 pr:   2875.41, r:    5750.81
UM TTTSOLUTION  7:  39 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli aP(44, 0):     7.18     8.07    10.37   111.70   104.35    93.34 prim:    533.60, red:     533.60
UM TTTSOLUTION  1:  40 32(sub) 38(all), aP(31, 0)    6.69    8.03   10.50  67.64  73.35  88.51 pr:    498.01, r:     498.01
UM TTTSOLUTION  2:  41 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  42 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  43 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  44 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  45 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.69     8.03    10.50    67.64    73.35    88.51 prim:    498.01, red:     498.01
UM TTTSOLUTION  1:  46 32(sub) 38(all), aP(31, 0)    6.69    8.03   10.50  67.64  73.35  88.51 pr:    498.01, r:     498.01
UM TTTSOLUTION  2:  47 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  48 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  49 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  50 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  51 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.69     8.03    10.50    67.64    73.35    88.51 prim:    498.01, red:     498.01
UM TTTSOLUTION  1:  52 32(sub) 38(all), aP(31, 0)    6.69    8.03   10.50  67.64  73.35  88.51 pr:    498.01, r:     498.01
UM TTTSOLUTION  2:  53 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  54 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  55 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  56 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  57 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.69     8.03    10.50    67.64    73.35    88.51 prim:    498.01, red:     498.01
UM TTTSOLUTION  1:  58 32(sub) 38(all), aP(31, 0)    6.69    8.03   10.50  67.64  73.35  88.51 pr:    498.01, r:     498.01
UM TTTSOLUTION  2:  59 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  60 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  61 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  62 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  63 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.69     8.03    10.50    67.64    73.35    88.51 prim:    498.01, red:     498.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 32(sub) 38(all), aP(31, 0)    6.69    8.03   10.50  67.64  73.35  88.51 pr:    498.01, r:     498.01
UM TTTSOLUTION  2:  65 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  66 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  67 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  68 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  69 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.69     8.03    10.50    67.64    73.35    88.51 prim:    498.01, red:     498.01
UM TTTSOLUTION  1:  70 32(sub) 38(all), aP(31, 0)    6.69    8.03   10.50  67.64  73.35  88.51 pr:    498.01, r:     498.01
UM TTTSOLUTION  2:  71 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  3:  72 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  73 26(sub) 33(all), mC(29, 2)   10.28   18.33   10.53  89.25 101.80  89.40 pr:    971.49, r:    1942.98
UM TTTSOLUTION  5:  74 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  75 23(sub) 21(all), mC(29, 2)    6.41   20.10   22.46  89.08  95.44  89.37 pr:   1440.37, r:    2880.74
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.69     8.03    10.50    67.64    73.35    88.51 prim:    498.01, red:     498.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 30(sub) 36(all), mI(41, 2)    6.34    8.07   18.53  89.20  91.06  90.31 pr:    474.11, r:     948.22
UM TTTSOLUTION  2:  77 29(sub) 34(all), mI(43, 2)    6.51   18.30    8.05  89.37  91.81  90.49 pr:    479.05, r:     958.11
UM TTTSOLUTION  3:  78 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  4:  79 31(sub) 33(all), mC(10, 2)   15.55   14.14   13.88  90.58 108.55  90.60 pr:   1445.84, r:    2891.69
UM TTTSOLUTION  5:  80 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  81 29(sub) 28(all), mI(27, 2)   16.15    6.34   20.11  90.85 112.87  90.31 pr:    948.22, r:    1896.45
Peak table: 82(sub) 82(all)
Best cell:    30 indexed, Niggli mI(41, 2):     6.34     8.07    18.53    89.20    91.06    90.31 prim:    474.11, red:     948.22
UM TTTSOLUTION  1:  82 29(sub) 34(all), mI(43, 2)    6.51   18.30    8.05  89.37  91.81  90.49 pr:    479.05, r:     958.11
UM TTTSOLUTION  2:  83 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  3:  84 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  4:  85 31(sub) 33(all), mC(10, 2)   15.55   14.14   13.88  90.58 108.55  90.60 pr:   1445.84, r:    2891.69
UM TTTSOLUTION  5:  86 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  87 29(sub) 28(all), mI(27, 2)   16.15    6.34   20.11  90.85 112.87  90.31 pr:    948.22, r:    1896.45
Peak table: 82(sub) 82(all)
Best cell:    29 indexed, Niggli mI(43, 2):     6.51    18.30     8.05    89.37    91.81    90.49 prim:    479.05, red:     958.11
UM TTTSOLUTION  1:  88 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  2:  89 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  3:  90 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  4:  91 31(sub) 33(all), mC(10, 2)   15.55   14.14   13.88  90.58 108.55  90.60 pr:   1445.84, r:    2891.69
UM TTTSOLUTION  5:  92 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  93 29(sub) 28(all), mI(27, 2)   16.15    6.34   20.11  90.85 112.87  90.31 pr:    948.22, r:    1896.45
Peak table: 82(sub) 82(all)
Best cell:    27 indexed, Niggli oI(42, 4):     6.54     8.03    18.36    89.88    90.92    90.96 prim:    481.37, red:     962.74
UM TTTSOLUTION  1:  94 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  2:  95 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  3:  96 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  4:  97 31(sub) 33(all), mC(10, 2)   15.55   14.14   13.88  90.58 108.55  90.60 pr:   1445.84, r:    2891.69
UM TTTSOLUTION  5:  98 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6:  99 29(sub) 28(all), mI(27, 2)   16.15    6.34   20.11  90.85 112.87  90.31 pr:    948.22, r:    1896.45
Peak table: 82(sub) 82(all)
Best cell:    27 indexed, Niggli oI(42, 4):     6.54     8.03    18.36    89.88    90.92    90.96 prim:    481.37, red:     962.74
UM TTTSOLUTION  1: 100 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  2: 101 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  3: 102 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  4: 103 31(sub) 33(all), mC(10, 2)   15.55   14.14   13.88  90.58 108.55  90.60 pr:   1445.84, r:    2891.69
UM TTTSOLUTION  5: 104 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6: 105 29(sub) 28(all), mI(27, 2)   16.15    6.34   20.11  90.85 112.87  90.31 pr:    948.22, r:    1896.45
Peak table: 82(sub) 82(all)
Best cell:    27 indexed, Niggli oI(42, 4):     6.54     8.03    18.36    89.88    90.92    90.96 prim:    481.37, red:     962.74
UM TTTSOLUTION  1: 106 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  2: 107 26(sub) 34(all), mI(43, 2)    6.50   18.25    8.16  89.16  92.40  90.46 pr:    483.91, r:     967.82
UM TTTSOLUTION  3: 108 27(sub) 33(all), oI(42, 4)    6.54    8.03   18.36  89.88  90.92  90.96 pr:    481.37, r:     962.74
UM TTTSOLUTION  4: 109 31(sub) 33(all), mC(10, 2)   15.55   14.14   13.88  90.58 108.55  90.60 pr:   1445.84, r:    2891.69
UM TTTSOLUTION  5: 110 26(sub) 33(all), aP(44, 0)   10.40   13.20   15.48 100.35  98.58 107.54 pr:   1946.02, r:    1946.02
UM TTTSOLUTION  6: 111 29(sub) 28(all), mI(27, 2)   16.15    6.34   20.11  90.85 112.87  90.31 pr:    948.22, r:    1896.45
Peak table: 82(sub) 82(all)
Best cell:    27 indexed, Niggli oI(42, 4):     6.54     8.03    18.36    89.88    90.92    90.96 prim:    481.37, red:     962.74
Make subset: 0.00001
Make T-vectors: 0.01433
Make unit cell: 0.27643
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 82 (total:82,skipped:0) (46.34%)
   UB - matrix:
      -0.000367    0.002001   -0.001380   (  0.000302    0.000087    0.000331 )
       0.004018    0.000397    0.000526   (  0.000160    0.000046    0.000176 )
      -0.000414   -0.002740   -0.002302   (  0.000143    0.000041    0.000157 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(12)   7.99(6) 10.50(8)       
      112.2(7)   105(1)    91.4(9)  
      V = 497(10) 
UB fit with 38 obs out of 82 (total:82,skipped:0) (46.34%)
   UB - matrix:
      -0.000371    0.002001   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003889    0.000433    0.000480   (  0.000067    0.000020    0.000025 )
      -0.000341   -0.002751   -0.002276   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(12)   7.99(6) 10.50(8)       
      112.2(7)   105(1)    91.4(9)  
      V = 497(10) 
UB fit with 38 obs out of 82 (total:82,skipped:0) (46.34%)
   UB - matrix:
      -0.000371    0.002001   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003889    0.000433    0.000480   (  0.000067    0.000020    0.000025 )
      -0.000341   -0.002751   -0.002276   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(12)   7.99(6) 10.50(8)       
      112.2(7)   105(1)    91.4(9)  
      V = 497(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 38 obs out of 82 (total:82,skipped:0) (46.34%)
   UB - matrix:
      -0.000371    0.002001   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003889    0.000433    0.000480   (  0.000067    0.000020    0.000025 )
      -0.000341   -0.002751   -0.002276   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(12)   7.99(6) 10.50(8)       
      112.2(7)   105(1)    91.4(9)  
      V = 497(10) 
   UB - matrix:
      -0.000371    0.002001   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003889    0.000433    0.000480   (  0.000067    0.000020    0.000025 )
      -0.000341   -0.002751   -0.002276   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 82 (total:82,skipped:0) (46.34%)
    unit cell:
        6.71(12)   7.99(6) 10.50(8)       
      112.2(7)   105(1)    91.4(9)  
      V = 497(10) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:27 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:27 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: 352 peaks in the peak location table
352 peak locations are merged to 87 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 87 unindexed peaks to the CrysAlis peak table (87 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:27 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739067!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.03667
Make unit cell: 0.03155
Primitive unit cell refinement
UB fit with 18 obs out of 124 (total:124,skipped:0) (14.52%)
   UB - matrix:
      -0.000360    0.001997   -0.001377   (  0.000063    0.000016    0.000022 )
       0.003912    0.000426    0.000489   (  0.000118    0.000031    0.000041 )
      -0.000356   -0.002749   -0.002273   (  0.000140    0.000036    0.000049 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.7(2)   8.00(9) 10.53(13)       
      112(1)   106(2)    91(2)     
      V = 496(18) 
   UB - matrix:
      -0.000360    0.001997   -0.001377   (  0.000063    0.000016    0.000022 )
       0.003912    0.000426    0.000489   (  0.000118    0.000031    0.000041 )
      -0.000356   -0.002749   -0.002273   (  0.000140    0.000036    0.000049 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 124 (total:124,skipped:0) (14.52%)
    unit cell:
        6.7(2)   8.00(9) 10.53(13)       
      112(1)   106(2)    91(2)     
      V = 496(18) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739067!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 19(sub) 28(all), aP(44, 0)    6.59   10.84   15.82 102.32  98.75 107.46 pr:   1024.65, r:    1024.65
UM TTTSOLUTION  2:   2 21(sub) 24(all), mI(43, 2)    7.07   36.02   16.18  89.41  91.60  89.47 pr:   2059.09, r:    4118.17
Peak table: 87(sub) 87(all)
Best cell:    19 indexed, Niggli aP(44, 0):     6.59    10.84    15.82   102.32    98.75   107.46 prim:   1024.65, red:    1024.65
UM TTTSOLUTION  1:   3 19(sub) 28(all), aP(44, 0)    6.59   10.84   15.82 102.32  98.75 107.46 pr:   1024.65, r:    1024.65
UM TTTSOLUTION  2:   4 19(sub) 26(all), aP(31, 0)    6.02    7.40   15.25  84.66  86.18  78.69 pr:    661.95, r:     661.95
UM TTTSOLUTION  3:   5 21(sub) 24(all), mI(43, 2)    7.07   36.02   16.18  89.41  91.60  89.47 pr:   2059.09, r:    4118.17
UM TTTSOLUTION  4:   6 16(sub) 21(all), mC(20, 2)   11.30   10.20    5.68  90.86  94.54  90.42 pr:    326.33, r:     652.65
Peak table: 87(sub) 87(all)
Best cell:    19 indexed, Niggli aP(44, 0):     6.59    10.84    15.82   102.32    98.75   107.46 prim:   1024.65, red:    1024.65
UM TTTSOLUTION  1:   7 25(sub) 36(all), aP(31, 0)    6.57   10.69   15.49  72.29  80.22  74.07 pr:    991.54, r:     991.54
UM TTTSOLUTION  2:   8 22(sub) 33(all), mI(43, 2)    6.43   19.27    7.96  90.38  92.04  89.43 pr:    492.80, r:     985.59
UM TTTSOLUTION  3:   9 19(sub) 26(all), aP(31, 0)    6.02    7.40   15.25  84.66  86.18  78.69 pr:    661.95, r:     661.95
UM TTTSOLUTION  4:  10 21(sub) 24(all), mI(43, 2)    7.07   36.02   16.18  89.41  91.60  89.47 pr:   2059.09, r:    4118.17
Peak table: 87(sub) 87(all)
Best cell:    25 indexed, Niggli aP(31, 0):     6.57    10.69    15.49    72.29    80.22    74.07 prim:    991.54, red:     991.54
UM TTTSOLUTION  1:  11 28(sub) 43(all), aP(31, 0)   10.39   10.69   13.86  75.83  77.45  86.05 pr:   1456.16, r:    1456.16
UM TTTSOLUTION  2:  12 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  13 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  4:  14 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  15 27(sub) 34(all), mP(33, 1)    6.61    7.96   18.52  90.32  92.40  89.26 pr:    973.13, r:     973.13
Peak table: 87(sub) 87(all)
Best cell:    28 indexed, Niggli aP(31, 0):    10.39    10.69    13.86    75.83    77.45    86.05 prim:   1456.16, red:    1456.16
UM TTTSOLUTION  1:  16 28(sub) 43(all), aP(31, 0)   10.39   10.69   13.86  75.83  77.45  86.05 pr:   1456.16, r:    1456.16
UM TTTSOLUTION  2:  17 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  18 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  4:  19 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  20 27(sub) 34(all), mP(33, 1)    6.61    7.96   18.52  90.32  92.40  89.26 pr:    973.13, r:     973.13
Peak table: 87(sub) 87(all)
Best cell:    28 indexed, Niggli aP(31, 0):    10.39    10.69    13.86    75.83    77.45    86.05 prim:   1456.16, red:    1456.16
UM TTTSOLUTION  1:  21 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  2:  22 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  23 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  24 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  25 28(sub) 33(all), mC(27, 2)   19.46    8.00   19.66  90.67 107.94  89.93 pr:   1455.97, r:    2911.95
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli mI(41, 2):     6.57     8.02    18.48    90.21    91.58    89.04 prim:    486.21, red:     972.42
UM TTTSOLUTION  1:  26 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  2:  27 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  28 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  29 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  30 28(sub) 33(all), mC(27, 2)   19.46    8.00   19.66  90.67 107.94  89.93 pr:   1455.97, r:    2911.95
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli mI(41, 2):     6.57     8.02    18.48    90.21    91.58    89.04 prim:    486.21, red:     972.42
UM TTTSOLUTION  1:  31 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  2:  32 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  33 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  34 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  35 28(sub) 33(all), mC(27, 2)   19.46    8.00   19.66  90.67 107.94  89.93 pr:   1455.97, r:    2911.95
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli mI(41, 2):     6.57     8.02    18.48    90.21    91.58    89.04 prim:    486.21, red:     972.42
UM TTTSOLUTION  1:  36 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  2:  37 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  38 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  39 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  40 28(sub) 33(all), mC(27, 2)   19.46    8.00   19.66  90.67 107.94  89.93 pr:   1455.97, r:    2911.95
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli mI(41, 2):     6.57     8.02    18.48    90.21    91.58    89.04 prim:    486.21, red:     972.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 27(sub) 36(all), mI(41, 2)    6.57    8.02   18.48  90.21  91.58  89.04 pr:    486.21, r:     972.42
UM TTTSOLUTION  2:  42 29(sub) 37(all), aP(44, 0)   10.43   14.21   17.85 102.98 100.45 103.72 pr:   2427.71, r:    2427.71
UM TTTSOLUTION  3:  43 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  44 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  45 28(sub) 33(all), mC(27, 2)   19.46    8.00   19.66  90.67 107.94  89.93 pr:   1455.97, r:    2911.95
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli mI(41, 2):     6.57     8.02    18.48    90.21    91.58    89.04 prim:    486.21, red:     972.42
UM TTTSOLUTION  1:  46 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  47 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  3:  48 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  49 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  50 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTTSOLUTION  1:  51 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  52 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  3:  53 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  54 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  55 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTTSOLUTION  1:  56 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  57 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  3:  58 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  59 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  60 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTTSOLUTION  1:  61 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  62 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  3:  63 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  64 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  65 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  67 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  3:  68 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  4:  69 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  5:  70 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTTSOLUTION  1:  71 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  72 31(sub) 36(all), mP(33, 1)   13.89   14.19   15.57  90.68 108.60  90.29 pr:   2909.67, r:    2909.67
UM TTTSOLUTION  3:  73 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  4:  74 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  5:  75 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  6:  76 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  77 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  78 31(sub) 36(all), mP(33, 1)   13.89   14.19   15.57  90.68 108.60  90.29 pr:   2909.67, r:    2909.67
UM TTTSOLUTION  3:  79 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  4:  80 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  5:  81 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  6:  82 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
UM TTTSOLUTION  1:  83 32(sub) 36(all), mC(10, 2)   15.48   14.24   13.89  89.19 108.66  90.43 pr:   1449.69, r:    2899.38
UM TTTSOLUTION  2:  84 31(sub) 36(all), mP(33, 1)   13.89   14.19   15.57  90.68 108.60  90.29 pr:   2909.67, r:    2909.67
UM TTTSOLUTION  3:  85 30(sub) 34(all), mI(43, 2)    6.51   18.28    8.05  89.43  91.83  90.39 pr:    478.80, r:     957.59
UM TTTSOLUTION  4:  86 27(sub) 34(all), mC(29, 2)   10.28   18.34   10.51  89.33 101.63  89.27 pr:    970.26, r:    1940.53
UM TTTSOLUTION  5:  87 29(sub) 34(all), mI(27, 2)   19.80    8.02   26.10  90.77 110.81  89.52 pr:   1937.23, r:    3874.46
UM TTTSOLUTION  6:  88 29(sub) 29(all), mC(27, 2)   19.40    8.04   32.30  89.04 106.03  89.72 pr:   2419.14, r:    4838.28
Peak table: 87(sub) 87(all)
Best cell:    32 indexed, Niggli mC(10, 2):    15.48    14.24    13.89    89.19   108.66    90.43 prim:   1449.69, red:    2899.38
Make subset: 0.00001
Make T-vectors: 0.00951
Make unit cell: 0.23411
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 41 obs out of 87 (total:87,skipped:0) (47.13%)
   UB - matrix:
      -0.001927   -0.000085    0.001465   (  0.000063    0.000016    0.000022 )
       0.001226   -0.001641    0.001123   (  0.000118    0.000031    0.000041 )
       0.000917    0.001821    0.000484   (  0.000140    0.000036    0.000049 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(11) 10.66(15) 13.88(15)       
      76(1)     77.0(9)   86(1)     
      V = 1466(20) 
UB fit with 41 obs out of 87 (total:87,skipped:0) (47.13%)
   UB - matrix:
      -0.001926   -0.000085    0.001465   (  0.000028    0.000016    0.000002 )
       0.001200   -0.001625    0.001122   (  0.000035    0.000020    0.000003 )
       0.000948    0.001800    0.000486   (  0.000053    0.000030    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(11) 10.66(15) 13.88(15)       
      76(1)     77.0(9)   86(1)     
      V = 1466(20) 
UB fit with 42 obs out of 87 (total:87,skipped:0) (48.28%)
   UB - matrix:
      -0.001929   -0.000084    0.001465   (  0.000028    0.000016    0.000002 )
       0.001179   -0.001614    0.001122   (  0.000040    0.000023    0.000003 )
       0.000957    0.001795    0.000486   (  0.000052    0.000030    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.50(12) 10.70(15) 13.89(16)       
      76(1)     76.8(9)   87(1)     
      V = 1476(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 41 obs out of 87 (total:87,skipped:0) (47.13%)
   UB - matrix:
      -0.001926   -0.000085    0.001465   (  0.000028    0.000016    0.000002 )
       0.001200   -0.001625    0.001122   (  0.000035    0.000020    0.000003 )
       0.000948    0.001800    0.000486   (  0.000053    0.000030    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(11) 10.66(15) 13.88(15)       
      76(1)     77.0(9)   86(1)     
      V = 1466(20) 
   UB - matrix:
      -0.001929   -0.000084    0.001465   (  0.000028    0.000016    0.000002 )
       0.001179   -0.001614    0.001122   (  0.000040    0.000023    0.000003 )
       0.000957    0.001795    0.000486   (  0.000052    0.000030    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 43 obs out of 87 (total:87,skipped:0) (49.43%)
    unit cell:
      10.50(12) 10.70(15) 13.89(16)       
      76(1)     76.8(9)   87(1)     
      V = 1476(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:27 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:27 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: 357 peaks in the peak location table
357 peak locations are merged to 88 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 88 unindexed peaks to the CrysAlis peak table (88 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
124 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 1726739067!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.03802
Make unit cell: 0.03680
Primitive unit cell refinement
UB fit with 20 obs out of 124 (total:124,skipped:0) (16.13%)
   UB - matrix:
      -0.001926   -0.000085    0.001465   (  0.000028    0.000016    0.000002 )
       0.001200   -0.001625    0.001122   (  0.000040    0.000023    0.000003 )
       0.000948    0.001800    0.000486   (  0.000052    0.000030    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.58(16) 10.4(2) 13.9(2)       
      75(2)     78(1)   84(2)   
      V = 1448(40) 
   UB - matrix:
      -0.001862   -0.000116    0.001462   (  0.000043    0.000026    0.000004 )
       0.001289   -0.001674    0.001122   (  0.000041    0.000024    0.000003 )
       0.000872    0.001845    0.000481   (  0.000080    0.000048    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 124 (total:124,skipped:0) (14.52%)
    unit cell:
      10.58(16) 10.4(2) 13.9(2)       
      75(2)     78(1)   84(2)   
      V = 1448(40) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739068!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 28(sub) 37(all), aP(44, 0)    6.42    8.10   10.45 110.63 107.45  92.38 pr:    478.82, r:     478.82
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli aP(44, 0):     6.42     8.10    10.45   110.63   107.45    92.38 prim:    478.82, red:     478.82
UM TTTSOLUTION  1:   2 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:   3 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:   4 25(sub) 38(all), aP(31, 0)   10.29   10.57   10.64  61.79  79.27  83.21 pr:   1001.30, r:    1001.30
UM TTTSOLUTION  2:   5 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
Peak table: 88(sub) 88(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.29    10.57    10.64    61.79    79.27    83.21 prim:   1001.30, red:    1001.30
UM TTTSOLUTION  1:   6 25(sub) 38(all), aP(31, 0)   10.29   10.57   10.64  61.79  79.27  83.21 pr:   1001.30, r:    1001.30
UM TTTSOLUTION  2:   7 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
Peak table: 88(sub) 88(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.29    10.57    10.64    61.79    79.27    83.21 prim:   1001.30, red:    1001.30
UM TTTSOLUTION  1:   8 20(sub) 41(all), aP(31, 0)   10.28   10.45   13.92  72.47  77.35  82.28 pr:   1387.34, r:    1387.34
UM TTTSOLUTION  2:   9 25(sub) 38(all), aP(31, 0)   10.29   10.57   10.64  61.79  79.27  83.21 pr:   1001.30, r:    1001.30
UM TTTSOLUTION  3:  10 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  4:  11 20(sub) 23(all), aP(31, 0)    4.00    7.22   19.48  83.07  87.28  80.73 pr:    551.42, r:     551.42
Peak table: 88(sub) 88(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.28    10.45    13.92    72.47    77.35    82.28 prim:   1387.34, red:    1387.34
UM TTTSOLUTION  1:  12 28(sub) 43(all), aP(31, 0)   10.43   10.59   13.87  75.72  77.27  85.38 pr:   1447.99, r:    1447.99
UM TTTSOLUTION  2:  13 25(sub) 38(all), aP(31, 0)   10.29   10.57   10.64  61.79  79.27  83.21 pr:   1001.30, r:    1001.30
UM TTTSOLUTION  3:  14 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  4:  15 20(sub) 23(all), aP(31, 0)    4.00    7.22   19.48  83.07  87.28  80.73 pr:    551.42, r:     551.42
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli aP(31, 0):    10.43    10.59    13.87    75.72    77.27    85.38 prim:   1447.99, red:    1447.99
UM TTTSOLUTION  1:  16 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  17 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  18 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  19 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:  20 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  21 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  22 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  23 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:  24 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  25 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  26 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  27 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:  28 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  29 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  30 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  31 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  33 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  34 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  35 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:  36 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  37 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  38 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  39 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  41 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  42 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  43 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:  44 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  45 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  46 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  47 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  49 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  50 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  51 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
UM TTTSOLUTION  1:  52 28(sub) 36(all), mI(43, 2)    6.59   18.21    8.07  89.68  91.57  89.56 pr:    483.34, r:     966.69
UM TTTSOLUTION  2:  53 30(sub) 36(all), mC(10, 2)   15.48   14.29   13.88  89.58 108.62  90.47 pr:   1454.66, r:    2909.31
UM TTTSOLUTION  3:  54 27(sub) 34(all), mC(29, 2)   10.28   18.27   10.55  89.37 101.88  89.52 pr:    968.64, r:    1937.29
UM TTTSOLUTION  4:  55 29(sub) 34(all), aP(44, 0)   10.46   13.11   15.48 101.87  99.08 106.75 pr:   1936.37, r:    1936.37
Peak table: 88(sub) 88(all)
Best cell:    28 indexed, Niggli mI(43, 2):     6.59    18.21     8.07    89.68    91.57    89.56 prim:    483.34, red:     966.69
Make subset: 0.00001
Make T-vectors: 0.01326
Make unit cell: 0.20822
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 39 obs out of 88 (total:88,skipped:0) (44.32%)
   UB - matrix:
      -0.000378    0.002004   -0.001384   (  0.000043    0.000026    0.000004 )
       0.003998    0.000402    0.000518   (  0.000041    0.000024    0.000003 )
      -0.000483   -0.002714   -0.002328   (  0.000080    0.000048    0.000007 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.70(12)   7.99(6) 10.50(8)       
      112.2(7)   106(1)    91.4(9)  
      V = 496(10) 
UB fit with 39 obs out of 88 (total:88,skipped:0) (44.32%)
   UB - matrix:
      -0.000372    0.002002   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003893    0.000431    0.000481   (  0.000066    0.000020    0.000025 )
      -0.000347   -0.002748   -0.002278   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.70(12)   7.99(6) 10.50(8)       
      112.2(7)   106(1)    91.4(9)  
      V = 496(10) 
UB fit with 39 obs out of 88 (total:88,skipped:0) (44.32%)
   UB - matrix:
      -0.000372    0.002002   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003893    0.000431    0.000481   (  0.000066    0.000020    0.000025 )
      -0.000347   -0.002748   -0.002278   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.70(12)   7.99(6) 10.50(8)       
      112.2(7)   106(1)    91.4(9)  
      V = 496(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 39 obs out of 88 (total:88,skipped:0) (44.32%)
   UB - matrix:
      -0.000372    0.002002   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003893    0.000431    0.000481   (  0.000066    0.000020    0.000025 )
      -0.000347   -0.002748   -0.002278   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.70(12)   7.99(6) 10.50(8)       
      112.2(7)   106(1)    91.4(9)  
      V = 496(10) 
   UB - matrix:
      -0.000372    0.002002   -0.001381   (  0.000031    0.000009    0.000012 )
       0.003893    0.000431    0.000481   (  0.000066    0.000020    0.000025 )
      -0.000347   -0.002748   -0.002278   (  0.000083    0.000025    0.000032 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 39 obs out of 88 (total:88,skipped:0) (44.32%)
    unit cell:
        6.70(12)   7.99(6) 10.50(8)       
      112.2(7)   106(1)    91.4(9)  
      V = 496(10) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:28 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: 368 peaks in the peak location table
368 peak locations are merged to 92 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 92 unindexed peaks to the CrysAlis peak table (92 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
132 peak differences on 48 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739068!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05195
Make unit cell: 0.04777
Primitive unit cell refinement
UB fit with 20 obs out of 132 (total:132,skipped:0) (15.15%)
   UB - matrix:
      -0.000401    0.002007   -0.001390   (  0.000049    0.000013    0.000018 )
       0.003921    0.000424    0.000492   (  0.000088    0.000023    0.000032 )
      -0.000316   -0.002759   -0.002261   (  0.000105    0.000028    0.000038 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.65(15)   7.94(7) 10.52(11)       
      112.1(9)   106(1)    91(1)     
      V = 491(13) 
   No constraint
   UB - matrix:
       0.000299   -0.002698    0.000695   (  0.000057    0.000029    0.000012 )
       0.003723   -0.000150   -0.000254   (  0.000103    0.000053    0.000022 )
       0.000797    0.001623    0.001132   (  0.000043    0.000022    0.000009 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000299   -0.002698    0.000695   (  0.000057    0.000029    0.000012 )
       0.003723   -0.000150   -0.000254   (  0.000103    0.000053    0.000022 )
       0.000797    0.001623    0.001132   (  0.000043    0.000022    0.000009 )
   M - matrix:
       0.000017    0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 132 (total:132,skipped:0) (12.12%)
    unit cell:
       6.58(17)  7.96(7) 18.57(16)       
      90.0(7)   92(1)    90(1)     
      V = 972(20) 
    unit cell:
       6.30(10)  8.31(6) 18.59(13)       
      90.0      88(1)    90.0      
      V = 972(19) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739068!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 21(sub) 42(all), aP(31, 0)   10.03   10.27   13.86  76.19  75.03  78.41 pr:   1325.00, r:    1325.00
UM TTTSOLUTION  2:   2 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  3:   3 23(sub) 31(all), mI(41, 2)    6.32    8.00   19.26  89.42  91.41  90.29 pr:    486.88, r:     973.76
UM TTTSOLUTION  4:   4 20(sub) 27(all), aP(31, 0)    6.02    7.40   15.25  84.66  86.18  78.69 pr:    661.95, r:     661.95
Peak table: 92(sub) 92(all)
Best cell:    21 indexed, Niggli aP(31, 0):    10.03    10.27    13.86    76.19    75.03    78.41 prim:   1325.00, red:    1325.00
UM TTTSOLUTION  1:   5 21(sub) 42(all), aP(31, 0)   10.03   10.27   13.86  76.19  75.03  78.41 pr:   1325.00, r:    1325.00
UM TTTSOLUTION  2:   6 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  3:   7 23(sub) 31(all), mI(41, 2)    6.32    8.00   19.26  89.42  91.41  90.29 pr:    486.88, r:     973.76
UM TTTSOLUTION  4:   8 20(sub) 27(all), aP(31, 0)    6.02    7.40   15.25  84.66  86.18  78.69 pr:    661.95, r:     661.95
Peak table: 92(sub) 92(all)
Best cell:    21 indexed, Niggli aP(31, 0):    10.03    10.27    13.86    76.19    75.03    78.41 prim:   1325.00, red:    1325.00
UM TTTSOLUTION  1:   9 21(sub) 42(all), aP(31, 0)   10.03   10.27   13.86  76.19  75.03  78.41 pr:   1325.00, r:    1325.00
UM TTTSOLUTION  2:  10 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  3:  11 23(sub) 31(all), mI(41, 2)    6.32    8.00   19.26  89.42  91.41  90.29 pr:    486.88, r:     973.76
UM TTTSOLUTION  4:  12 20(sub) 27(all), aP(31, 0)    6.02    7.40   15.25  84.66  86.18  78.69 pr:    661.95, r:     661.95
Peak table: 92(sub) 92(all)
Best cell:    21 indexed, Niggli aP(31, 0):    10.03    10.27    13.86    76.19    75.03    78.41 prim:   1325.00, red:    1325.00
UM TTTSOLUTION  1:  13 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  14 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTTSOLUTION  1:  15 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  16 23(sub) 37(all), aP(44, 0)   10.45   10.47   18.21 100.13  91.61  96.04 pr:   1949.35, r:    1949.35
UM TTTSOLUTION  3:  17 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  4:  18 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTTSOLUTION  1:  19 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  20 23(sub) 37(all), aP(44, 0)   10.45   10.47   18.21 100.13  91.61  96.04 pr:   1949.35, r:    1949.35
UM TTTSOLUTION  3:  21 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  4:  22 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
UM TTTSOLUTION  5:  23 25(sub) 24(all), aP(44, 0)   10.64   11.95   14.03  96.45  94.38 103.97 pr:   1711.39, r:    1711.39
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTTSOLUTION  1:  24 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  25 23(sub) 37(all), aP(44, 0)   10.45   10.47   18.21 100.13  91.61  96.04 pr:   1949.35, r:    1949.35
UM TTTSOLUTION  3:  26 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  4:  27 23(sub) 30(all), aP(31, 0)   10.68   11.63   20.49  78.12  86.95  76.41 pr:   2420.43, r:    2420.43
UM TTTSOLUTION  5:  28 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
UM TTTSOLUTION  6:  29 25(sub) 24(all), aP(44, 0)   10.64   11.95   14.03  96.45  94.38 103.97 pr:   1711.39, r:    1711.39
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 35(sub) 43(all), aP(31, 0)   10.49   10.54   14.13  74.41  76.10  82.97 pr:   1457.90, r:    1457.90
UM TTTSOLUTION  2:  31 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  3:  32 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  4:  33 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
UM TTTSOLUTION  5:  34 27(sub) 24(all), mC(10, 2)   19.70   19.69   23.95  89.97 111.38  90.36 pr:   4324.78, r:    8649.57
UM TTTSOLUTION  6:  35 25(sub) 24(all), aP(44, 0)   10.64   11.95   14.03  96.45  94.38 103.97 pr:   1711.39, r:    1711.39
Peak table: 92(sub) 92(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.49    10.54    14.13    74.41    76.10    82.97 prim:   1457.90, red:    1457.90
UM TTTSOLUTION  1:  36 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  37 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  3:  38 24(sub) 37(all), aP(44, 0)   10.44   10.50   18.17 100.19  91.44  95.96 pr:   1948.15, r:    1948.15
UM TTTSOLUTION  4:  39 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  5:  40 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
UM TTTSOLUTION  6:  41 27(sub) 24(all), mC(10, 2)   19.70   19.69   23.95  89.97 111.38  90.36 pr:   4324.78, r:    8649.57
UM TTTSOLUTION  7:  42 25(sub) 24(all), aP(44, 0)   10.64   11.95   14.03  96.45  94.38 103.97 pr:   1711.39, r:    1711.39
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTTSOLUTION  1:  43 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  44 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  3:  45 24(sub) 37(all), aP(44, 0)   10.44   10.50   18.17 100.19  91.44  95.96 pr:   1948.15, r:    1948.15
UM TTTSOLUTION  4:  46 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  5:  47 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
UM TTTSOLUTION  6:  48 27(sub) 24(all), mC(10, 2)   19.70   19.69   23.95  89.97 111.38  90.36 pr:   4324.78, r:    8649.57
UM TTTSOLUTION  7:  49 25(sub) 24(all), aP(44, 0)   10.64   11.95   14.03  96.45  94.38 103.97 pr:   1711.39, r:    1711.39
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTTSOLUTION  1:  50 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  2:  51 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  3:  52 24(sub) 37(all), aP(44, 0)   10.44   10.50   18.17 100.19  91.44  95.96 pr:   1948.15, r:    1948.15
UM TTTSOLUTION  4:  53 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  5:  54 28(sub) 29(all), mC(10, 2)   15.43   14.28   26.96  89.83 103.63  90.71 pr:   2886.02, r:    5772.05
UM TTTSOLUTION  6:  55 27(sub) 24(all), mC(10, 2)   19.70   19.69   23.95  89.97 111.38  90.36 pr:   4324.78, r:    8649.57
UM TTTSOLUTION  7:  56 25(sub) 24(all), aP(44, 0)   10.64   11.95   14.03  96.45  94.38 103.97 pr:   1711.39, r:    1711.39
Peak table: 92(sub) 92(all)
Best cell:    32 indexed, Niggli mI(41, 2):     6.57     8.01    18.46    90.12    91.55    89.12 prim:    485.30, red:     970.60
UM TTTSOLUTION  1:  57 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2:  58 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  3:  59 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  4:  60 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  5:  61 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
UM TTTSOLUTION  6:  62 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  7:  63 25(sub) 30(all), aP(44, 0)   10.27   21.02   22.50  93.37  93.46  96.53 pr:   4806.67, r:    4806.67
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTTSOLUTION  1:  64 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2:  65 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  3:  66 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  4:  67 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  5:  68 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
UM TTTSOLUTION  6:  69 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  7:  70 25(sub) 30(all), aP(44, 0)   10.27   21.02   22.50  93.37  93.46  96.53 pr:   4806.67, r:    4806.67
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTTSOLUTION  1:  71 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2:  72 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  3:  73 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  4:  74 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  5:  75 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
UM TTTSOLUTION  6:  76 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  7:  77 25(sub) 30(all), aP(44, 0)   10.27   21.02   22.50  93.37  93.46  96.53 pr:   4806.67, r:    4806.67
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTTSOLUTION  1:  78 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2:  79 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  3:  80 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  4:  81 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  5:  82 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
UM TTTSOLUTION  6:  83 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  7:  84 25(sub) 30(all), aP(44, 0)   10.27   21.02   22.50  93.37  93.46  96.53 pr:   4806.67, r:    4806.67
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  85 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2:  86 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  3:  87 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  4:  88 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  5:  89 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
UM TTTSOLUTION  6:  90 29(sub) 36(all), mC(29, 2)   10.28   18.32   10.51  89.41 101.52  89.25 pr:    969.80, r:    1939.60
UM TTTSOLUTION  7:  91 25(sub) 30(all), aP(44, 0)   10.27   21.02   22.50  93.37  93.46  96.53 pr:   4806.67, r:    4806.67
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTTSOLUTION  1:  92 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2:  93 32(sub) 41(all), aP(44, 0)   10.38   18.16   21.04  92.54  96.80  98.60 pr:   3888.73, r:    3888.73
UM TTTSOLUTION  3:  94 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  4:  95 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  5:  96 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  6:  97 34(sub) 38(all), aP(31, 0)   10.39   15.23   19.74  72.58  76.72  82.11 pr:   2892.70, r:    2892.70
UM TTTSOLUTION  7:  98 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  99 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2: 100 32(sub) 41(all), aP(44, 0)   10.38   18.16   21.04  92.54  96.80  98.60 pr:   3888.73, r:    3888.73
UM TTTSOLUTION  3: 101 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  4: 102 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  5: 103 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  6: 104 34(sub) 38(all), aP(31, 0)   10.39   15.23   19.74  72.58  76.72  82.11 pr:   2892.70, r:    2892.70
UM TTTSOLUTION  7: 105 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
UM TTTSOLUTION  1: 106 34(sub) 40(all), aP(44, 0)   10.28   10.50   22.61  92.91  93.15  96.47 pr:   2419.08, r:    2419.08
UM TTTSOLUTION  2: 107 32(sub) 41(all), aP(44, 0)   10.38   18.16   21.04  92.54  96.80  98.60 pr:   3888.73, r:    3888.73
UM TTTSOLUTION  3: 108 32(sub) 38(all), mI(41, 2)    6.57    8.01   18.46  90.12  91.55  89.12 pr:    485.30, r:     970.60
UM TTTSOLUTION  4: 109 33(sub) 38(all), mC(10, 2)   15.50   14.25   13.87  89.43 108.59  90.32 pr:   1452.55, r:    2905.10
UM TTTSOLUTION  5: 110 30(sub) 38(all), aP(44, 0)   10.44   10.49   18.10  92.22  99.12  96.40 pr:   1941.50, r:    1941.50
UM TTTSOLUTION  6: 111 34(sub) 38(all), aP(31, 0)   10.39   15.23   19.74  72.58  76.72  82.11 pr:   2892.70, r:    2892.70
UM TTTSOLUTION  7: 112 34(sub) 38(all), aP(31, 0)   10.47   18.07   19.40  71.94  78.38  80.62 pr:   3396.42, r:    3396.42
Peak table: 92(sub) 92(all)
Best cell:    34 indexed, Niggli aP(44, 0):    10.28    10.50    22.61    92.91    93.15    96.47 prim:   2419.08, red:    2419.08
Make subset: 0.00001
Make T-vectors: 0.01474
Make unit cell: 0.32786
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 92 (total:92,skipped:0) (43.48%)
   UB - matrix:
       0.001881    0.000630    0.000751   (  0.000057    0.000029    0.000012 )
       0.001530    0.000306   -0.000822   (  0.000103    0.000053    0.000022 )
      -0.000419    0.002305   -0.000029   (  0.000043    0.000022    0.000009 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.29(9) 10.50(5) 22.58(18)       
      94(1)    93.3(7)  96(1)     
      V = 2416(20) 
UB fit with 40 obs out of 92 (total:92,skipped:0) (43.48%)
   UB - matrix:
       0.001879    0.000633    0.000758   (  0.000004    0.000003    0.000015 )
       0.001529    0.000306   -0.000819   (  0.000002    0.000002    0.000009 )
      -0.000423    0.002306   -0.000016   (  0.000007    0.000006    0.000029 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.29(9) 10.50(5) 22.58(18)       
      94(1)    93.3(7)  96(1)     
      V = 2416(20) 
UB fit with 40 obs out of 92 (total:92,skipped:0) (43.48%)
   UB - matrix:
       0.001879    0.000633    0.000758   (  0.000004    0.000003    0.000015 )
       0.001529    0.000306   -0.000819   (  0.000002    0.000002    0.000009 )
      -0.000423    0.002306   -0.000016   (  0.000007    0.000006    0.000029 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.29(9) 10.50(5) 22.58(18)       
      94(1)    93.3(7)  96(1)     
      V = 2416(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 40 obs out of 92 (total:92,skipped:0) (43.48%)
   UB - matrix:
       0.001879    0.000633    0.000758   (  0.000004    0.000003    0.000015 )
       0.001529    0.000306   -0.000819   (  0.000002    0.000002    0.000009 )
      -0.000423    0.002306   -0.000016   (  0.000007    0.000006    0.000029 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.29(9) 10.50(5) 22.58(18)       
      94(1)    93.3(7)  96(1)     
      V = 2416(20) 
   UB - matrix:
       0.001879    0.000633    0.000758   (  0.000004    0.000003    0.000015 )
       0.001529    0.000306   -0.000819   (  0.000002    0.000002    0.000009 )
      -0.000423    0.002306   -0.000016   (  0.000007    0.000006    0.000029 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 92 (total:92,skipped:0) (43.48%)
    unit cell:
      10.29(9) 10.50(5) 22.58(18)       
      94(1)    93.3(7)  96(1)     
      V = 2416(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:29 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: 398 peaks in the peak location table
398 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 11:44:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
183 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 1726739069!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06336
Make unit cell: 0.02959
Primitive unit cell refinement
UB fit with 63 obs out of 183 (total:183,skipped:0) (34.43%)
   UB - matrix:
       0.001880    0.000628    0.000759   (  0.000003    0.000003    0.000008 )
       0.001531    0.000306   -0.000817   (  0.000003    0.000002    0.000007 )
      -0.000423    0.002296   -0.000051   (  0.000005    0.000004    0.000012 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.29(5) 10.53(2) 22.56(10)       
      91.9(5)  93.9(4)  96.4(4)   
      V = 2423(16) 
   UB - matrix:
       0.001880    0.000628    0.000759   (  0.000003    0.000003    0.000008 )
       0.001531    0.000306   -0.000817   (  0.000003    0.000002    0.000007 )
      -0.000423    0.002296   -0.000051   (  0.000005    0.000004    0.000012 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 63 obs out of 183 (total:183,skipped:0) (34.43%)
    unit cell:
      10.29(5) 10.53(2) 22.56(10)       
      91.9(5)  93.9(4)  96.4(4)   
      V = 2423(16) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739069!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 40(sub) 49(all), mI(41, 2)    6.57    7.97   18.48  89.94  91.64  89.55 pr:    483.19, r:     966.38
UM TTTSOLUTION  2:   2 41(sub) 51(all), mP(33, 1)    6.58    7.99   18.51  89.80  91.88  90.79 pr:    972.90, r:     972.90
Peak table: 105(sub) 105(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.57     7.97    18.48    89.94    91.64    89.55 prim:    483.19, red:     966.38
UM TTTSOLUTION  1:   3 43(sub) 52(all), aP(44, 0)    6.62   15.42   20.18 103.66  92.26 101.66 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  2:   4 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  3:   5 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:   6 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  5:   7 41(sub) 44(all), aP(31, 0)   10.29   17.97   19.82  73.49  76.85  79.91 pr:   3395.76, r:    3395.76
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.62    15.42    20.18   103.66    92.26   101.66 prim:   1952.21, red:    1952.21
UM TTTSOLUTION  1:   8 43(sub) 52(all), aP(44, 0)    6.62   15.42   20.18 103.66  92.26 101.66 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  2:   9 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  10 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  4:  11 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  5:  12 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  6:  13 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  7:  14 41(sub) 44(all), aP(31, 0)   10.29   17.97   19.82  73.49  76.85  79.91 pr:   3395.76, r:    3395.76
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.62    15.42    20.18   103.66    92.26   101.66 prim:   1952.21, red:    1952.21
UM TTTSOLUTION  1:  15 43(sub) 52(all), aP(44, 0)    6.62   15.42   20.18 103.66  92.26 101.66 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  2:  16 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  17 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  4:  18 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  5:  19 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  6:  20 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  7:  21 41(sub) 44(all), aP(31, 0)   10.29   17.97   19.82  73.49  76.85  79.91 pr:   3395.76, r:    3395.76
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.62    15.42    20.18   103.66    92.26   101.66 prim:   1952.21, red:    1952.21
UM TTTSOLUTION  1:  22 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  23 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  24 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  25 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  26 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  27 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  28 41(sub) 44(all), aP(31, 0)   10.29   17.97   19.82  73.49  76.85  79.91 pr:   3395.76, r:    3395.76
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTTSOLUTION  1:  29 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  30 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  31 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  32 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  33 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  34 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  35 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTTSOLUTION  1:  36 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  37 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  38 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  39 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  40 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  41 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  42 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTTSOLUTION  1:  43 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  44 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  45 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  46 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  47 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  48 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  49 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  51 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  52 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  53 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  54 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  55 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  56 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTTSOLUTION  1:  57 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  58 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  59 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  60 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  61 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  62 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  63 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  65 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  66 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  67 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  68 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  69 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  70 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTTSOLUTION  1:  71 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  72 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  73 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  74 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  75 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  76 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  77 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  79 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  80 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  81 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  82 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  83 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  84 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
UM TTTSOLUTION  1:  85 43(sub) 49(all), mC(10, 2)   15.48   14.24   13.86  89.44 108.54  90.78 pr:   1448.49, r:    2896.97
UM TTTSOLUTION  2:  86 39(sub) 51(all), aP(44, 0)   10.28   10.50   22.57  93.60  93.38  96.31 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  3:  87 39(sub) 48(all), oI(42, 4)    6.54    8.05   18.34  90.28  90.93  90.54 pr:    482.60, r:     965.20
UM TTTSOLUTION  4:  88 37(sub) 48(all), aP(31, 0)   13.15   15.49   20.05  75.79  88.47  77.41 pr:   3863.82, r:    3863.82
UM TTTSOLUTION  5:  89 39(sub) 47(all), mC(29, 2)   10.30   18.33   10.50  89.41 101.36  89.03 pr:    971.00, r:    1942.01
UM TTTSOLUTION  6:  90 40(sub) 44(all), mC(14, 2)   13.15   15.89   19.42  90.13 108.11  89.57 pr:   1928.71, r:    3857.41
UM TTTSOLUTION  7:  91 39(sub) 44(all), mP(35, 1)   19.42    7.97   19.70  90.50 108.22  89.79 pr:   2895.81, r:    2895.81
Peak table: 105(sub) 105(all)
Best cell:    43 indexed, Niggli mC(10, 2):    15.48    14.24    13.86    89.44   108.54    90.78 prim:   1448.49, red:    2896.97
Make subset: 0.00001
Make T-vectors: 0.00956
Make unit cell: 0.24847
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 55 obs out of 105 (total:105,skipped:0) (52.38%)
   UB - matrix:
      -0.001940   -0.000078    0.001465   (  0.000003    0.000003    0.000008 )
       0.001221   -0.001637    0.001122   (  0.000003    0.000002    0.000007 )
       0.000918    0.001811    0.000494   (  0.000005    0.000004    0.000012 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.38(7) 10.68(9) 13.88(9)       
      76.1(7)  77.0(6)  86.1(6)  
      V = 1455(18) 
UB fit with 55 obs out of 105 (total:105,skipped:0) (52.38%)
   UB - matrix:
      -0.001942   -0.000077    0.001465   (  0.000018    0.000009    0.000002 )
       0.001205   -0.001629    0.001122   (  0.000024    0.000013    0.000003 )
       0.000965    0.001791    0.000486   (  0.000032    0.000017    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.38(7) 10.68(9) 13.88(9)       
      76.1(7)  77.0(6)  86.1(6)  
      V = 1455(18) 
UB fit with 55 obs out of 105 (total:105,skipped:0) (52.38%)
   UB - matrix:
      -0.001942   -0.000077    0.001465   (  0.000018    0.000009    0.000002 )
       0.001205   -0.001629    0.001122   (  0.000024    0.000013    0.000003 )
       0.000965    0.001791    0.000486   (  0.000032    0.000017    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.38(7) 10.68(9) 13.88(9)       
      76.1(7)  77.0(6)  86.1(6)  
      V = 1455(18) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 55 obs out of 105 (total:105,skipped:0) (52.38%)
   UB - matrix:
      -0.001942   -0.000077    0.001465   (  0.000018    0.000009    0.000002 )
       0.001205   -0.001629    0.001122   (  0.000024    0.000013    0.000003 )
       0.000965    0.001791    0.000486   (  0.000032    0.000017    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.38(7) 10.68(9) 13.88(9)       
      76.1(7)  77.0(6)  86.1(6)  
      V = 1455(18) 
   UB - matrix:
      -0.001942   -0.000077    0.001465   (  0.000018    0.000009    0.000002 )
       0.001205   -0.001629    0.001122   (  0.000024    0.000013    0.000003 )
       0.000965    0.001791    0.000486   (  0.000032    0.000017    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 105 (total:105,skipped:0) (52.38%)
    unit cell:
      10.38(7) 10.68(9) 13.88(9)       
      76.1(7)  77.0(6)  86.1(6)  
      V = 1455(18) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:29 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: 417 peaks in the peak location table
417 peak locations are merged to 109 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 109 unindexed peaks to the CrysAlis peak table (109 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
186 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 1726739069!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08217
Make unit cell: 0.04850
Primitive unit cell refinement
UB fit with 64 obs out of 186 (total:186,skipped:0) (34.41%)
   UB - matrix:
      -0.001924   -0.000086    0.001461   (  0.000010    0.000005    0.000002 )
       0.001213   -0.001629    0.001119   (  0.000012    0.000006    0.000002 )
       0.001039    0.001749    0.000488   (  0.000019    0.000009    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.25(4) 10.82(5) 13.87(5)       
      75.8(4)  78.2(3)  87.2(3)  
      V = 1461(10) 
   UB - matrix:
      -0.001929   -0.000083    0.001461   (  0.000010    0.000005    0.000002 )
       0.001208   -0.001626    0.001119   (  0.000012    0.000006    0.000002 )
       0.001050    0.001744    0.000489   (  0.000020    0.000009    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 68 obs out of 186 (total:186,skipped:0) (36.56%)
    unit cell:
      10.23(4) 10.85(5) 13.87(5)       
      75.9(4)  78.2(3)  87.4(3)  
      V = 1461(10) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739070!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 41(sub) 55(all), aP(31, 0)   10.29   10.52   20.58  83.39  79.39  62.03 pr:   1932.24, r:    1932.24
UM TTTSOLUTION  2:   2 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  3:   3 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  4:   4 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  5:   5 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
Peak table: 109(sub) 109(all)
Best cell:    41 indexed, Niggli aP(31, 0):    10.29    10.52    20.58    83.39    79.39    62.03 prim:   1932.24, red:    1932.24
UM TTTSOLUTION  1:   6 41(sub) 55(all), aP(31, 0)   10.29   10.52   20.58  83.39  79.39  62.03 pr:   1932.24, r:    1932.24
UM TTTSOLUTION  2:   7 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  3:   8 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  4:   9 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  5:  10 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
Peak table: 109(sub) 109(all)
Best cell:    41 indexed, Niggli aP(31, 0):    10.29    10.52    20.58    83.39    79.39    62.03 prim:   1932.24, red:    1932.24
UM TTTSOLUTION  1:  11 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  12 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  13 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  14 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  15 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTTSOLUTION  1:  16 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  17 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  18 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  19 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  20 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTTSOLUTION  1:  21 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  22 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  23 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  24 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  25 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTTSOLUTION  1:  26 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  27 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  28 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  29 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  30 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  32 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  33 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  34 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  35 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTTSOLUTION  1:  36 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  37 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  38 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  39 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  40 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  42 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  43 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  44 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  45 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTTSOLUTION  1:  46 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  47 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  48 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  49 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  50 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  51 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  52 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  53 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  54 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  55 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
UM TTTSOLUTION  1:  56 46(sub) 55(all), aP(31, 0)   10.53   14.33   17.16  88.75  75.54  74.25 pr:   2411.81, r:    2411.81
UM TTTSOLUTION  2:  57 48(sub) 51(all), mI(41, 2)    6.60    7.89   18.67  89.58  92.76  89.94 pr:    485.12, r:     970.25
UM TTTSOLUTION  3:  58 45(sub) 49(all), mC(27, 2)   19.52    7.92   19.70  90.04 107.29  89.89 pr:   1454.70, r:    2909.41
UM TTTSOLUTION  4:  59 40(sub) 48(all), mI(39, 2)   13.12    7.93   19.49  89.92 107.67  89.89 pr:    965.88, r:    1931.75
UM TTTSOLUTION  5:  60 45(sub) 43(all), oF(26, 5)    7.94   19.94   48.96  90.88  90.11  90.08 pr:   1937.64, r:    7750.54
Peak table: 109(sub) 109(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.53    14.33    17.16    88.75    75.54    74.25 prim:   2411.81, red:    2411.81
Make subset: 0.00001
Make T-vectors: 0.00737
Make unit cell: 0.14453
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.001632   -0.000248    0.000879   (  0.000010    0.000005    0.000002 )
       0.001163   -0.001674   -0.000635   (  0.000012    0.000006    0.000002 )
       0.001593    0.000673   -0.001053   (  0.000020    0.000009    0.000003 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.52(6) 14.30(8) 17.27(10)       
      88.9(4)  75.9(5)  74.4(5)   
      V = 2423(20) 
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.001633   -0.000249    0.000878   (  0.000003    0.000008    0.000008 )
       0.001162   -0.001675   -0.000634   (  0.000003    0.000008    0.000008 )
       0.001589    0.000680   -0.001039   (  0.000005    0.000015    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.52(6) 14.30(8) 17.27(10)       
      88.9(4)  75.9(5)  74.4(5)   
      V = 2423(20) 
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.001633   -0.000249    0.000878   (  0.000003    0.000008    0.000008 )
       0.001162   -0.001675   -0.000634   (  0.000003    0.000008    0.000008 )
       0.001589    0.000680   -0.001039   (  0.000005    0.000015    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.52(6) 14.30(8) 17.27(10)       
      88.9(4)  75.9(5)  74.4(5)   
      V = 2423(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.001633   -0.000249    0.000878   (  0.000003    0.000008    0.000008 )
       0.001162   -0.001675   -0.000634   (  0.000003    0.000008    0.000008 )
       0.001589    0.000680   -0.001039   (  0.000005    0.000015    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.52(6) 14.30(8) 17.27(10)       
      88.9(4)  75.9(5)  74.4(5)   
      V = 2423(20) 
   UB - matrix:
       0.001633   -0.000249    0.000878   (  0.000003    0.000008    0.000008 )
       0.001162   -0.001675   -0.000634   (  0.000003    0.000008    0.000008 )
       0.001589    0.000680   -0.001039   (  0.000005    0.000015    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
    unit cell:
      10.52(6) 14.30(8) 17.27(10)       
      88.9(4)  75.9(5)  74.4(5)   
      V = 2423(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:30 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:30 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: 452 peaks in the peak location table
452 peak locations are merged to 115 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 115 unindexed peaks to the CrysAlis peak table (115 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
178 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 1726739070!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 178(sub) 178(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.06350
Make unit cell: 0.03048
Primitive unit cell refinement
UB fit with 40 obs out of 178 (total:178,skipped:0) (22.47%)
   UB - matrix:
       0.001633   -0.000245    0.000880   (  0.000002    0.000004    0.000004 )
       0.001164   -0.001670   -0.000630   (  0.000002    0.000003    0.000004 )
       0.001582    0.000641   -0.001071   (  0.000003    0.000006    0.000006 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.60(3)  14.52(3) 17.06(4)       
      88.83(19) 75.5(2)  73.5(2)  
      V = 2434(10) 
   UB - matrix:
       0.001633   -0.000245    0.000880   (  0.000002    0.000004    0.000004 )
       0.001164   -0.001670   -0.000630   (  0.000002    0.000003    0.000004 )
       0.001582    0.000641   -0.001071   (  0.000003    0.000006    0.000006 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 178 (total:178,skipped:0) (22.47%)
    unit cell:
      10.60(3)  14.52(3) 17.06(4)       
      88.83(19) 75.5(2)  73.5(2)  
      V = 2434(10) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739070!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 46(sub) 58(all), mI(41, 2)    6.58    7.86   18.71  89.95  92.69  89.85 pr:    482.99, r:     965.97
UM TTTSOLUTION  2:   2 38(sub) 47(all), mC(39, 2)   19.41    7.99   13.13  90.72 108.41  89.72 pr:    965.97, r:    1931.94
Peak table: 115(sub) 115(all)
Best cell:    46 indexed, Niggli mI(41, 2):     6.58     7.86    18.71    89.95    92.69    89.85 prim:    482.99, red:     965.97
UM TTTSOLUTION  1:   3 46(sub) 58(all), mI(41, 2)    6.58    7.86   18.71  89.95  92.69  89.85 pr:    482.99, r:     965.97
UM TTTSOLUTION  2:   4 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    46 indexed, Niggli mI(41, 2):     6.58     7.86    18.71    89.95    92.69    89.85 prim:    482.99, red:     965.97
UM TTTSOLUTION  1:   5 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:   6 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:   7 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTTSOLUTION  1:   8 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:   9 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  10 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTTSOLUTION  1:  11 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  12 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  13 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTTSOLUTION  1:  14 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  15 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  16 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  18 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  19 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTTSOLUTION  1:  20 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  21 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  22 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  24 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  25 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTTSOLUTION  1:  26 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  27 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  3:  28 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  30 41(sub) 57(all), aP(44, 0)   10.31   10.53   22.53  92.46  94.10  96.68 pr:   2420.01, r:    2420.01
UM TTTSOLUTION  3:  31 48(sub) 56(all), aP(31, 0)   13.87   14.34   15.41  88.00  71.54  88.89 pr:   2906.18, r:    2906.18
UM TTTSOLUTION  4:  32 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  5:  33 43(sub) 53(all), aP(44, 0)   10.30   10.69   17.94  91.13 100.12  94.08 pr:   1937.59, r:    1937.59
UM TTTSOLUTION  6:  34 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
UM TTTSOLUTION  7:  35 44(sub) 37(all), aP(44, 0)   10.30   15.35   28.25  90.36  99.21  98.74 pr:   4355.30, r:    4355.30
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
UM TTTSOLUTION  1:  36 51(sub) 58(all), mI(41, 2)    6.61    7.91   18.73  89.75  92.98  90.06 pr:    488.96, r:     977.93
UM TTTSOLUTION  2:  37 41(sub) 57(all), aP(44, 0)   10.31   10.53   22.53  92.46  94.10  96.68 pr:   2420.01, r:    2420.01
UM TTTSOLUTION  3:  38 48(sub) 56(all), aP(31, 0)   13.87   14.34   15.41  88.00  71.54  88.89 pr:   2906.18, r:    2906.18
UM TTTSOLUTION  4:  39 45(sub) 53(all), mC(27, 2)   19.54    7.91   19.70  90.22 106.99  89.85 pr:   1456.28, r:    2912.56
UM TTTSOLUTION  5:  40 43(sub) 53(all), aP(44, 0)   10.30   10.69   17.94  91.13 100.12  94.08 pr:   1937.59, r:    1937.59
UM TTTSOLUTION  6:  41 42(sub) 47(all), mC(39, 2)   19.40    8.00   13.13  90.69 108.37  89.65 pr:    966.96, r:    1933.91
UM TTTSOLUTION  7:  42 44(sub) 37(all), aP(44, 0)   10.30   15.35   28.25  90.36  99.21  98.74 pr:   4355.30, r:    4355.30
Peak table: 115(sub) 115(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.61     7.91    18.73    89.75    92.98    90.06 prim:    488.96, red:     977.93
Make subset: 0.00001
Make T-vectors: 0.00723
Make unit cell: 0.11728
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 59 obs out of 115 (total:115,skipped:0) (51.30%)
   UB - matrix:
      -0.000392   -0.003398    0.001387   (  0.000002    0.000004    0.000004 )
       0.003939    0.000078   -0.000498   (  0.000002    0.000003    0.000004 )
      -0.000254    0.000528    0.002244   (  0.000003    0.000006    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(5)  7.91(5) 10.52(10)       
      68.1(7)  74.3(8)  90.0(6)   
      V = 488(6) 
UB fit with 59 obs out of 115 (total:115,skipped:0) (51.30%)
   UB - matrix:
      -0.000397   -0.003401    0.001389   (  0.000017    0.000013    0.000007 )
       0.003948    0.000084   -0.000501   (  0.000030    0.000024    0.000013 )
      -0.000263    0.000522    0.002248   (  0.000045    0.000035    0.000019 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(5)  7.91(5) 10.52(10)       
      68.1(7)  74.3(8)  90.0(6)   
      V = 488(6) 
UB fit with 59 obs out of 115 (total:115,skipped:0) (51.30%)
   UB - matrix:
      -0.000397   -0.003401    0.001389   (  0.000017    0.000013    0.000007 )
       0.003948    0.000084   -0.000501   (  0.000030    0.000024    0.000013 )
      -0.000263    0.000522    0.002248   (  0.000045    0.000035    0.000019 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(5)  7.91(5) 10.52(10)       
      68.1(7)  74.3(8)  90.0(6)   
      V = 488(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 59 obs out of 115 (total:115,skipped:0) (51.30%)
   UB - matrix:
      -0.000397   -0.003401    0.001389   (  0.000017    0.000013    0.000007 )
       0.003948    0.000084   -0.000501   (  0.000030    0.000024    0.000013 )
      -0.000263    0.000522    0.002248   (  0.000045    0.000035    0.000019 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(5)  7.91(5) 10.52(10)       
      68.1(7)  74.3(8)  90.0(6)   
      V = 488(6) 
   No constraint
   UB - matrix:
      -0.000285   -0.002715   -0.000698   (  0.000017    0.000012    0.000004 )
      -0.003680   -0.000181    0.000245   (  0.000031    0.000022    0.000008 )
      -0.000838    0.001634   -0.001129   (  0.000036    0.000026    0.000009 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000285   -0.002715   -0.000698   (  0.000017    0.000012    0.000004 )
      -0.003680   -0.000181    0.000245   (  0.000031    0.000022    0.000008 )
      -0.000838    0.001634   -0.001129   (  0.000036    0.000026    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 115 (total:115,skipped:0) (50.43%)
    unit cell:
       6.64(5)  7.91(4) 18.62(13)       
      90.1(5)  92.7(6)  90.3(5)   
      V = 976(11) 
    unit cell:
       6.58(5)  7.98(5) 18.59(12)       
      90.0     91.8(9)  90.0      
      V = 976(12) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:31 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:31 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: 481 peaks in the peak location table
481 peak locations are merged to 120 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 120 unindexed peaks to the CrysAlis peak table (120 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
182 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 1726739071!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06694
Make unit cell: 0.02972
Primitive unit cell refinement
UB fit with 46 obs out of 182 (total:182,skipped:0) (25.27%)
   UB - matrix:
      -0.000397   -0.003401    0.001389   (  0.000017    0.000012    0.000004 )
       0.003948    0.000084   -0.000501   (  0.000031    0.000022    0.000008 )
      -0.000263    0.000522    0.002248   (  0.000036    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(4)  7.91(4) 10.54(7)       
      68.4(6)  74.8(6)  90.3(5)  
      V = 488(5) 
   No constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000692   (  0.000015    0.000011    0.000004 )
      -0.003722   -0.000149    0.000254   (  0.000023    0.000017    0.000006 )
      -0.000896    0.001668   -0.001115   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000692   (  0.000015    0.000011    0.000004 )
      -0.003722   -0.000149    0.000254   (  0.000023    0.000017    0.000006 )
      -0.000896    0.001668   -0.001115   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 182 (total:182,skipped:0) (21.98%)
    unit cell:
       6.54(4)  7.91(3) 18.80(7)       
      89.6(3)  93.0(4)  89.5(4)  
      V = 972(8) 
    unit cell:
       6.55(4)  7.99(3) 18.59(8)       
      90.0     91.6(6)  90.0     
      V = 972(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739071!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:   2 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  3:   3 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTTSOLUTION  1:   4 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:   5 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  3:   6 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTTSOLUTION  1:   7 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:   8 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:   9 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  10 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTTSOLUTION  1:  11 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  12 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  13 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  14 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  16 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  17 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  18 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTTSOLUTION  1:  19 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  20 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  21 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  22 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  24 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  25 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  26 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTTSOLUTION  1:  27 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  28 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  29 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  30 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  32 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  33 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  34 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
UM TTTSOLUTION  1:  35 50(sub) 58(all), mI(41, 2)    6.63    7.95   18.49  89.50  92.24  89.55 pr:    487.11, r:     974.22
UM TTTSOLUTION  2:  36 49(sub) 55(all), mP(35, 1)   18.68    7.92   19.70  90.16  92.55  90.08 pr:   2911.04, r:    2911.04
UM TTTSOLUTION  3:  37 49(sub) 53(all), mI(39, 2)   13.14    7.92   19.49  89.99 107.39  89.92 pr:    968.40, r:    1936.79
UM TTTSOLUTION  4:  38 49(sub) 52(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.48  89.94 pr:   1452.60, r:    2905.19
Peak table: 120(sub) 120(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.63     7.95    18.49    89.50    92.24    89.55 prim:    487.11, red:     974.22
Make subset: 0.00001
Make T-vectors: 0.00736
Make unit cell: 0.12824
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
      -0.000422    0.002019   -0.001399   (  0.000015    0.000011    0.000004 )
       0.003936    0.000421    0.000496   (  0.000023    0.000017    0.000006 )
      -0.000328   -0.002737   -0.002275   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000018    0.000007    0.000008 )
       0.003948    0.000417    0.000501   (  0.000030    0.000012    0.000013 )
      -0.000257   -0.002771   -0.002245   (  0.000046    0.000018    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000018    0.000007    0.000008 )
       0.003948    0.000417    0.000501   (  0.000030    0.000012    0.000013 )
      -0.000257   -0.002771   -0.002245   (  0.000046    0.000018    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000018    0.000007    0.000008 )
       0.003948    0.000417    0.000501   (  0.000030    0.000012    0.000013 )
      -0.000257   -0.002771   -0.002245   (  0.000046    0.000018    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
   No constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000022    0.000008 )
      -0.000844    0.001637   -0.001127   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000022    0.000008 )
      -0.000844    0.001637   -0.001127   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 120 (total:120,skipped:0) (49.17%)
    unit cell:
       6.64(5)  7.90(4) 18.63(13)       
      90.1(5)  92.7(6)  90.2(5)   
      V = 976(11) 
    unit cell:
       6.58(5)  7.98(5) 18.59(11)       
      90.0     91.8(8)  90.0      
      V = 976(12) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:32 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:32 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: 492 peaks in the peak location table
492 peak locations are merged to 120 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 120 unindexed peaks to the CrysAlis peak table (120 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
176 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 1726739072!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 176(sub) 176(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06113
Make unit cell: 0.02918
Primitive unit cell refinement
UB fit with 48 obs out of 176 (total:176,skipped:0) (27.27%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000017    0.000012    0.000004 )
       0.003948    0.000417    0.000501   (  0.000030    0.000022    0.000008 )
      -0.000257   -0.002771   -0.002245   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(4)   7.90(3) 10.60(5)       
      112.3(4)  105.3(5)  89.6(4)  
      V = 488(4) 
   No constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000692   (  0.000015    0.000011    0.000004 )
      -0.003722   -0.000149    0.000254   (  0.000023    0.000017    0.000006 )
      -0.000896    0.001668   -0.001115   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000692   (  0.000015    0.000011    0.000004 )
      -0.003722   -0.000149    0.000254   (  0.000023    0.000017    0.000006 )
      -0.000896    0.001668   -0.001115   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 176 (total:176,skipped:0) (22.73%)
    unit cell:
       6.54(4)  7.91(3) 18.80(7)       
      89.6(3)  93.0(4)  89.5(4)  
      V = 972(8) 
    unit cell:
       6.55(4)  7.99(3) 18.59(8)       
      90.0     91.6(6)  90.0     
      V = 972(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739072!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 37(sub) 60(all), aP(31, 0)    6.56   10.53   15.40  71.93  78.93  74.28 pr:    966.57, r:     966.57
UM TTTSOLUTION  2:   2 45(sub) 58(all), aP(44, 0)   10.56   13.12   15.56 103.47 101.84 104.86 pr:   1944.42, r:    1944.42
UM TTTSOLUTION  3:   3 43(sub) 58(all), aP(44, 0)   10.72   17.11   17.83 114.29  91.44 102.04 pr:   2891.80, r:    2891.80
Peak table: 120(sub) 120(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.56    10.53    15.40    71.93    78.93    74.28 prim:    966.57, red:     966.57
UM TTTSOLUTION  1:   4 44(sub) 59(all), mI(41, 2)    6.56    7.89   18.77  89.81  92.88  89.55 pr:    485.25, r:     970.51
UM TTTSOLUTION  2:   5 45(sub) 58(all), aP(44, 0)   10.56   13.12   15.56 103.47 101.84 104.86 pr:   1944.42, r:    1944.42
UM TTTSOLUTION  3:   6 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  4:   7 46(sub) 50(all), mI(39, 2)   13.12    7.88   19.64  90.22 106.63  89.45 pr:    972.93, r:    1945.86
UM TTTSOLUTION  5:   8 41(sub) 49(all), aP(44, 0)   10.34   13.88   18.09 103.37  98.75 102.63 pr:   2406.85, r:    2406.85
UM TTTSOLUTION  6:   9 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
Peak table: 120(sub) 120(all)
Best cell:    44 indexed, Niggli mI(41, 2):     6.56     7.89    18.77    89.81    92.88    89.55 prim:    485.25, red:     970.51
UM TTTSOLUTION  1:  10 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  11 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  12 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  13 45(sub) 51(all), mP(35, 1)   13.13    7.88   19.53  90.31 107.06  89.63 pr:   1932.32, r:    1932.32
UM TTTSOLUTION  5:  14 41(sub) 49(all), aP(44, 0)   10.34   13.88   18.09 103.37  98.75 102.63 pr:   2406.85, r:    2406.85
UM TTTSOLUTION  6:  15 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTTSOLUTION  1:  16 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  17 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  18 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  19 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  20 45(sub) 51(all), mP(35, 1)   13.13    7.88   19.53  90.31 107.06  89.63 pr:   1932.32, r:    1932.32
UM TTTSOLUTION  6:  21 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTTSOLUTION  1:  22 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  23 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  24 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  25 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  26 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  27 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  28 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTTSOLUTION  1:  29 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  30 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  31 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  32 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  33 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  34 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  35 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  37 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  38 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  39 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  40 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  41 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  42 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTTSOLUTION  1:  43 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  44 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  45 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  46 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  47 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  48 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  49 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  51 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  52 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  53 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  54 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  55 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  56 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTTSOLUTION  1:  57 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  58 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  59 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  60 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  61 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  62 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  63 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  65 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  66 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  67 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  68 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  69 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  70 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
UM TTTSOLUTION  1:  71 53(sub) 57(all), mI(41, 2)    6.56    7.91   18.73  89.87  92.99  89.78 pr:    485.06, r:     970.13
UM TTTSOLUTION  2:  72 49(sub) 56(all), mI(27, 2)   19.64    7.90   18.83  90.60  93.21  90.36 pr:   1459.55, r:    2919.10
UM TTTSOLUTION  3:  73 52(sub) 55(all), mI(39, 2)   13.10    7.91   19.59  89.37 106.33  90.30 pr:    974.29, r:    1948.57
UM TTTSOLUTION  4:  74 46(sub) 53(all), aP(44, 0)   10.33   13.87   18.19 103.27  98.55 102.56 pr:   2421.41, r:    2421.41
UM TTTSOLUTION  5:  75 49(sub) 45(all), oF(26, 5)    7.91   20.08   48.83  89.18  90.24  90.00 pr:   1939.80, r:    7759.20
UM TTTSOLUTION  6:  76 48(sub) 44(all), mC(39, 2)   26.56    7.92   27.67  90.08  93.27  89.94 pr:   2905.83, r:    5811.66
UM TTTSOLUTION  7:  77 48(sub) 44(all), mC(39, 2)   37.11    7.92   23.21  90.08  96.67  89.95 pr:   3389.32, r:    6778.65
Peak table: 120(sub) 120(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.56     7.91    18.73    89.87    92.99    89.78 prim:    485.06, red:     970.13
Make subset: 0.00001
Make T-vectors: 0.00825
Make unit cell: 0.20721
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
       0.000387    0.003401    0.001389   (  0.000015    0.000011    0.000004 )
      -0.003967   -0.000095   -0.000506   (  0.000023    0.000017    0.000006 )
       0.000233   -0.000532    0.002240   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(11)       
      111.9(8)  105.6(8)  90.1(6)   
      V = 487(6) 
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000008 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000024    0.000013 )
       0.000257   -0.000526    0.002245   (  0.000046    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(11)       
      111.9(8)  105.6(8)  90.1(6)   
      V = 487(6) 
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000008 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000024    0.000013 )
       0.000257   -0.000526    0.002245   (  0.000046    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(11)       
      111.9(8)  105.6(8)  90.1(6)   
      V = 487(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 60 obs out of 120 (total:120,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000008 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000024    0.000013 )
       0.000257   -0.000526    0.002245   (  0.000046    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(11)       
      111.9(8)  105.6(8)  90.1(6)   
      V = 487(6) 
   No constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000022    0.000008 )
      -0.000844    0.001637   -0.001127   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000022    0.000008 )
      -0.000844    0.001637   -0.001127   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 120 (total:120,skipped:0) (49.17%)
    unit cell:
       6.64(5)  7.90(4) 18.63(13)       
      90.1(5)  92.7(6)  90.2(5)   
      V = 976(11) 
    unit cell:
       6.58(5)  7.98(5) 18.58(11)       
      90.0     91.8(8)  90.0      
      V = 976(12) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:32 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:32 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: 503 peaks in the peak location table
503 peak locations are merged to 124 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 124 unindexed peaks to the CrysAlis peak table (124 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
200 peak differences on 64 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739072!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07625
Make unit cell: 0.04901
Primitive unit cell refinement
UB fit with 52 obs out of 200 (total:200,skipped:0) (26.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000017    0.000012    0.000004 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000022    0.000008 )
       0.000257   -0.000526    0.002245   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(4)   7.91(4) 10.54(8)       
      111.6(6)  105.2(6)  90.3(5)  
      V = 488(5) 
   No constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000691   (  0.000015    0.000011    0.000004 )
      -0.003723   -0.000150    0.000255   (  0.000022    0.000017    0.000006 )
      -0.000895    0.001668   -0.001116   (  0.000020    0.000015    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000691   (  0.000015    0.000011    0.000004 )
      -0.003723   -0.000150    0.000255   (  0.000022    0.000017    0.000006 )
      -0.000895    0.001668   -0.001116   (  0.000020    0.000015    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 200 (total:200,skipped:0) (23.00%)
    unit cell:
       6.54(4)  7.91(3) 18.80(8)       
      89.5(3)  92.9(4)  89.5(4)  
      V = 972(8) 
    unit cell:
       6.55(4)  7.99(3) 18.59(8)       
      90.0     91.6(6)  90.0     
      V = 972(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739073!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:   2 46(sub) 58(all), aP(31, 0)   10.21   10.53   20.60  83.39  79.78  62.80 pr:   1937.26, r:    1937.26
UM TTTSOLUTION  3:   3 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  4:   4 47(sub) 55(all), aP(31, 0)   10.17   15.36   20.21  71.53  76.07  81.21 pr:   2898.05, r:    2898.05
UM TTTSOLUTION  5:   5 45(sub) 55(all), aP(31, 0)   10.12   17.85   20.40  72.69  75.79  79.98 pr:   3390.40, r:    3390.40
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTTSOLUTION  1:   6 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:   7 44(sub) 61(all), aP(31, 0)   10.21   10.29   10.57  62.48  83.20  79.65 pr:    967.70, r:     967.70
UM TTTSOLUTION  3:   8 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  4:   9 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  5:  10 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  6:  11 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  7:  12 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTTSOLUTION  1:  13 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  14 44(sub) 61(all), aP(31, 0)   10.21   10.29   10.57  62.48  83.20  79.65 pr:    967.70, r:     967.70
UM TTTSOLUTION  3:  15 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  4:  16 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  5:  17 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  6:  18 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  7:  19 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTTSOLUTION  1:  20 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  21 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  22 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  23 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  24 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  25 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
UM TTTSOLUTION  7:  26 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  28 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  29 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  30 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  31 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  32 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
UM TTTSOLUTION  7:  33 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTTSOLUTION  1:  34 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  35 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  36 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  37 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  38 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  39 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
UM TTTSOLUTION  7:  40 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  42 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  43 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  44 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  45 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  46 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
UM TTTSOLUTION  7:  47 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTTSOLUTION  1:  48 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  49 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  50 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  51 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  52 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  53 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
UM TTTSOLUTION  7:  54 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  56 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  57 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  58 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  59 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  60 43(sub) 55(all), mI(27, 2)   19.52    7.93   26.27  90.03 107.19  89.96 pr:   1943.06, r:    3886.12
UM TTTSOLUTION  7:  61 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
UM TTTSOLUTION  1:  62 49(sub) 61(all), mI(41, 2)    6.56    7.90   18.77  89.80  92.80  89.66 pr:    486.02, r:     972.04
UM TTTSOLUTION  2:  63 48(sub) 61(all), aP(31, 0)   10.58   14.47   17.11  88.77  75.64  73.81 pr:   2432.23, r:    2432.23
UM TTTSOLUTION  3:  64 47(sub) 59(all), aP(44, 0)   10.80   18.89   22.07  97.94  90.19 102.16 pr:   4357.20, r:    4357.20
UM TTTSOLUTION  4:  65 52(sub) 57(all), mI(27, 2)   19.71    7.92   18.71  90.31  92.64  90.07 pr:   1458.24, r:    2916.47
UM TTTSOLUTION  5:  66 52(sub) 57(all), aP(31, 0)   13.86   14.52   15.55  69.24  88.72  87.71 pr:   2924.63, r:    2924.63
UM TTTSOLUTION  6:  67 52(sub) 56(all), mC(14, 2)   13.17   15.82   19.51  90.09 107.04  89.94 pr:   1942.71, r:    3885.42
UM TTTSOLUTION  7:  68 45(sub) 54(all), mC(39, 2)   19.50    7.91   13.14  90.19 107.14  89.86 pr:    968.17, r:    1936.33
Peak table: 124(sub) 124(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.56     7.90    18.77    89.80    92.80    89.66 prim:    486.02, red:     972.04
Make subset: 0.00001
Make T-vectors: 0.00716
Make unit cell: 0.15734
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 62 obs out of 124 (total:124,skipped:0) (50.00%)
   UB - matrix:
       0.000397    0.003399    0.001389   (  0.000015    0.000011    0.000004 )
      -0.003967   -0.000096   -0.000506   (  0.000022    0.000017    0.000006 )
       0.000236   -0.000543    0.002234   (  0.000020    0.000015    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(10)       
      111.9(8)  105.7(8)  90.1(6)   
      V = 487(6) 
UB fit with 62 obs out of 124 (total:124,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000008 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000023    0.000013 )
       0.000257   -0.000526    0.002245   (  0.000045    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(10)       
      111.9(8)  105.7(8)  90.1(6)   
      V = 487(6) 
UB fit with 62 obs out of 124 (total:124,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000008 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000023    0.000013 )
       0.000257   -0.000526    0.002245   (  0.000045    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(10)       
      111.9(8)  105.7(8)  90.1(6)   
      V = 487(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 62 obs out of 124 (total:124,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000008 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000023    0.000013 )
       0.000257   -0.000526    0.002245   (  0.000045    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(10)       
      111.9(8)  105.7(8)  90.1(6)   
      V = 487(6) 
   No constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000021    0.000008 )
      -0.000844    0.001637   -0.001127   (  0.000037    0.000026    0.000010 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000021    0.000008 )
      -0.000844    0.001637   -0.001127   (  0.000037    0.000026    0.000010 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 124 (total:124,skipped:0) (49.19%)
    unit cell:
       6.64(5)  7.90(4) 18.63(13)       
      90.1(5)  92.7(6)  90.2(5)   
      V = 975(11) 
    unit cell:
       6.58(5)  7.98(5) 18.58(11)       
      90.0     91.8(8)  90.0      
      V = 975(11) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:33 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:33 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: 513 peaks in the peak location table
513 peak locations are merged to 124 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 124 unindexed peaks to the CrysAlis peak table (124 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:33 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
184 peak differences on 65 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739073!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.07593
Make unit cell: 0.04988
Primitive unit cell refinement
UB fit with 52 obs out of 184 (total:184,skipped:0) (28.26%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000017    0.000012    0.000004 )
      -0.003948   -0.000084   -0.000501   (  0.000030    0.000021    0.000008 )
       0.000257   -0.000526    0.002245   (  0.000037    0.000026    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(4)   7.91(4) 10.54(8)       
      111.6(6)  105.2(6)  90.3(5)  
      V = 488(5) 
   No constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000692   (  0.000014    0.000011    0.000004 )
      -0.003722   -0.000149    0.000254   (  0.000022    0.000017    0.000006 )
      -0.000896    0.001668   -0.001115   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000309   -0.002694   -0.000692   (  0.000014    0.000011    0.000004 )
      -0.003722   -0.000149    0.000254   (  0.000022    0.000017    0.000006 )
      -0.000896    0.001668   -0.001115   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 184 (total:184,skipped:0) (22.83%)
    unit cell:
       6.54(4)  7.91(3) 18.80(7)       
      89.6(3)  93.0(4)  89.5(4)  
      V = 972(7) 
    unit cell:
       6.55(4)  7.99(3) 18.59(8)       
      90.0     91.6(6)  90.0     
      V = 972(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739073!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 45(sub) 59(all), aP(31, 0)   10.30   10.51   15.34  87.53  81.50  62.24 pr:   1452.73, r:    1452.73
UM TTTSOLUTION  2:   2 49(sub) 59(all), aP(44, 0)   10.28   10.54   18.26  93.03  98.10  96.71 pr:   1940.52, r:    1940.52
UM TTTSOLUTION  3:   3 44(sub) 54(all), mI(41, 2)    6.56    7.98   18.50  89.98  91.70  89.52 pr:    484.01, r:     968.03
Peak table: 124(sub) 124(all)
Best cell:    45 indexed, Niggli aP(31, 0):    10.30    10.51    15.34    87.53    81.50    62.24 prim:   1452.73, red:    1452.73
UM TTTSOLUTION  1:   4 50(sub) 66(all), aP(31, 0)   10.31   10.75   13.86  76.30  77.11  86.59 pr:   1454.83, r:    1454.83
UM TTTSOLUTION  2:   5 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  3:   6 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  4:   7 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  5:   8 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  6:   9 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  7:  10 53(sub) 54(all), aP(31, 0)   10.31   18.22   19.47  71.51  78.88  81.52 pr:   3389.00, r:    3389.00
Peak table: 124(sub) 124(all)
Best cell:    50 indexed, Niggli aP(31, 0):    10.31    10.75    13.86    76.30    77.11    86.59 prim:   1454.83, red:    1454.83
UM TTTSOLUTION  1:  11 50(sub) 66(all), aP(31, 0)   10.31   10.75   13.86  76.30  77.11  86.59 pr:   1454.83, r:    1454.83
UM TTTSOLUTION  2:  12 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  3:  13 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  4:  14 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  5:  15 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  6:  16 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  7:  17 53(sub) 54(all), aP(31, 0)   10.31   18.22   19.47  71.51  78.88  81.52 pr:   3389.00, r:    3389.00
Peak table: 124(sub) 124(all)
Best cell:    50 indexed, Niggli aP(31, 0):    10.31    10.75    13.86    76.30    77.11    86.59 prim:   1454.83, red:    1454.83
UM TTTSOLUTION  1:  18 50(sub) 66(all), aP(31, 0)   10.31   10.75   13.86  76.30  77.11  86.59 pr:   1454.83, r:    1454.83
UM TTTSOLUTION  2:  19 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  3:  20 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  4:  21 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  5:  22 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  6:  23 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  7:  24 53(sub) 54(all), aP(31, 0)   10.31   18.22   19.47  71.51  78.88  81.52 pr:   3389.00, r:    3389.00
Peak table: 124(sub) 124(all)
Best cell:    50 indexed, Niggli aP(31, 0):    10.31    10.75    13.86    76.30    77.11    86.59 prim:   1454.83, red:    1454.83
UM TTTSOLUTION  1:  25 50(sub) 66(all), aP(31, 0)   10.31   10.75   13.86  76.30  77.11  86.59 pr:   1454.83, r:    1454.83
UM TTTSOLUTION  2:  26 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  3:  27 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  4:  28 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  5:  29 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  6:  30 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  7:  31 53(sub) 54(all), aP(31, 0)   10.31   18.22   19.47  71.51  78.88  81.52 pr:   3389.00, r:    3389.00
Peak table: 124(sub) 124(all)
Best cell:    50 indexed, Niggli aP(31, 0):    10.31    10.75    13.86    76.30    77.11    86.59 prim:   1454.83, red:    1454.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  33 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  34 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  35 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  36 51(sub) 55(all), aP(31, 0)   10.29   15.29   18.66  87.88  88.46  81.11 pr:   2898.84, r:    2898.84
UM TTTSOLUTION  6:  37 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  7:  38 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTTSOLUTION  1:  39 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  40 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  41 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  42 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  43 51(sub) 55(all), aP(31, 0)   10.29   15.29   18.66  87.88  88.46  81.11 pr:   2898.84, r:    2898.84
UM TTTSOLUTION  6:  44 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  7:  45 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTTSOLUTION  1:  46 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  47 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  48 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  49 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  50 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  6:  51 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
UM TTTSOLUTION  7:  52 49(sub) 53(all), aP(31, 0)   10.37   18.11   19.42  71.84  78.62  81.04 pr:   3379.21, r:    3379.21
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTTSOLUTION  1:  53 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  54 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  55 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  56 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  57 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  6:  58 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
UM TTTSOLUTION  7:  59 49(sub) 53(all), aP(31, 0)   10.37   18.11   19.42  71.84  78.62  81.04 pr:   3379.21, r:    3379.21
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  60 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  61 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  62 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  63 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  64 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  6:  65 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
UM TTTSOLUTION  7:  66 49(sub) 53(all), aP(31, 0)   10.37   18.11   19.42  71.84  78.62  81.04 pr:   3379.21, r:    3379.21
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTTSOLUTION  1:  67 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  68 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  69 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  70 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  71 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  6:  72 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
UM TTTSOLUTION  7:  73 49(sub) 53(all), aP(31, 0)   10.37   18.11   19.42  71.84  78.62  81.04 pr:   3379.21, r:    3379.21
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  74 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  75 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  76 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  77 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  78 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  6:  79 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
UM TTTSOLUTION  7:  80 49(sub) 53(all), aP(31, 0)   10.37   18.11   19.42  71.84  78.62  81.04 pr:   3379.21, r:    3379.21
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
UM TTTSOLUTION  1:  81 54(sub) 61(all), aP(44, 0)   10.30   10.51   22.53  91.97  94.18  96.51 pr:   2414.92, r:    2414.92
UM TTTSOLUTION  2:  82 53(sub) 57(all), mC(14, 2)   13.20   15.83   19.48  90.10 107.34  89.91 pr:   1942.38, r:    3884.76
UM TTTSOLUTION  3:  83 47(sub) 57(all), aP(31, 0)   10.48   20.59   24.17  68.87  85.17  83.54 pr:   4827.88, r:    4827.88
UM TTTSOLUTION  4:  84 54(sub) 55(all), mI(41, 2)    6.58    7.89   18.68  89.88  93.06  90.17 pr:    484.35, r:     968.69
UM TTTSOLUTION  5:  85 48(sub) 54(all), mC(39, 2)   19.48    7.94   13.15  90.12 107.53  89.96 pr:    969.30, r:    1938.59
UM TTTSOLUTION  6:  86 48(sub) 54(all), mC(27, 2)   19.99    7.91   19.71  90.13 111.50  89.97 pr:   1450.40, r:    2900.80
UM TTTSOLUTION  7:  87 49(sub) 53(all), aP(31, 0)   10.37   18.11   19.42  71.84  78.62  81.04 pr:   3379.21, r:    3379.21
Peak table: 124(sub) 124(all)
Best cell:    54 indexed, Niggli aP(44, 0):    10.30    10.51    22.53    91.97    94.18    96.51 prim:   2414.92, red:    2414.92
Make subset: 0.00001
Make T-vectors: 0.01414
Make unit cell: 0.20332
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 61 obs out of 124 (total:124,skipped:0) (49.19%)
   UB - matrix:
       0.001882    0.000630    0.000764   (  0.000014    0.000011    0.000004 )
       0.001529    0.000307   -0.000815   (  0.000022    0.000017    0.000006 )
      -0.000420    0.002301   -0.000050   (  0.000018    0.000014    0.000005 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.31(5) 10.51(3) 22.59(10)       
      91.8(6)  94.1(4)  96.6(6)   
      V = 2423(16) 
UB fit with 61 obs out of 124 (total:124,skipped:0) (49.19%)
   UB - matrix:
       0.001879    0.000632    0.000761   (  0.000003    0.000003    0.000008 )
       0.001528    0.000307   -0.000813   (  0.000002    0.000002    0.000005 )
      -0.000419    0.002301   -0.000053   (  0.000006    0.000005    0.000017 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.31(5) 10.51(3) 22.59(10)       
      91.8(6)  94.1(4)  96.6(6)   
      V = 2423(16) 
UB fit with 61 obs out of 124 (total:124,skipped:0) (49.19%)
   UB - matrix:
       0.001879    0.000632    0.000761   (  0.000003    0.000003    0.000008 )
       0.001528    0.000307   -0.000813   (  0.000002    0.000002    0.000005 )
      -0.000419    0.002301   -0.000053   (  0.000006    0.000005    0.000017 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.31(5) 10.51(3) 22.59(10)       
      91.8(6)  94.1(4)  96.6(6)   
      V = 2423(16) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 61 obs out of 124 (total:124,skipped:0) (49.19%)
   UB - matrix:
       0.001879    0.000632    0.000761   (  0.000003    0.000003    0.000008 )
       0.001528    0.000307   -0.000813   (  0.000002    0.000002    0.000005 )
      -0.000419    0.002301   -0.000053   (  0.000006    0.000005    0.000017 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.31(5) 10.51(3) 22.59(10)       
      91.8(6)  94.1(4)  96.6(6)   
      V = 2423(16) 
   UB - matrix:
       0.001879    0.000632    0.000761   (  0.000003    0.000003    0.000008 )
       0.001528    0.000307   -0.000813   (  0.000002    0.000002    0.000005 )
      -0.000419    0.002301   -0.000053   (  0.000006    0.000005    0.000017 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 124 (total:124,skipped:0) (49.19%)
    unit cell:
      10.31(5) 10.51(3) 22.59(10)       
      91.8(6)  94.1(4)  96.6(6)   
      V = 2423(16) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:34 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: 534 peaks in the peak location table
534 peak locations are merged to 127 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 127 unindexed peaks to the CrysAlis peak table (127 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:34 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739074!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.06301
Make unit cell: 0.03737
Primitive unit cell refinement
UB fit with 50 obs out of 184 (total:184,skipped:0) (27.17%)
   UB - matrix:
       0.001879    0.000630    0.000754   (  0.000002    0.000002    0.000005 )
       0.001530    0.000306   -0.000814   (  0.000002    0.000002    0.000005 )
      -0.000419    0.002293   -0.000065   (  0.000005    0.000004    0.000012 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.54(2) 22.64(8)       
      91.2(4)  94.0(3)  96.6(4)  
      V = 2436(13) 
   UB - matrix:
       0.001879    0.000630    0.000754   (  0.000002    0.000002    0.000005 )
       0.001530    0.000306   -0.000814   (  0.000002    0.000002    0.000005 )
      -0.000419    0.002293   -0.000065   (  0.000005    0.000004    0.000012 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 50 obs out of 184 (total:184,skipped:0) (27.17%)
    unit cell:
      10.30(4) 10.54(2) 22.64(8)       
      91.2(4)  94.0(3)  96.6(4)  
      V = 2436(13) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739074!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 49(sub) 60(all), aP(31, 0)   10.27   10.52   15.37  87.66  81.38  62.28 pr:   1452.87, r:    1452.87
UM TTTSOLUTION  2:   2 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:   3 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  4:   4 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:   5 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.27    10.52    15.37    87.66    81.38    62.28 prim:   1452.87, red:    1452.87
UM TTTSOLUTION  1:   6 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:   7 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:   8 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  4:   9 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
UM TTTSOLUTION  5:  10 45(sub) 47(all), mC(14, 2)   10.53   18.03   15.29  89.84  98.77  89.80 pr:   1433.77, r:    2867.55
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTTSOLUTION  1:  11 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  12 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  13 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  14 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  15 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTTSOLUTION  1:  16 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  17 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  18 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  19 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  20 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTTSOLUTION  1:  21 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  22 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  23 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  24 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  25 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  27 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  28 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  29 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  30 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTTSOLUTION  1:  31 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  32 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  33 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  34 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  35 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  37 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  38 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  39 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  40 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTTSOLUTION  1:  41 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  42 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  43 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  44 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  45 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  47 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  48 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  49 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  50 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
UM TTTSOLUTION  1:  51 53(sub) 56(all), mI(41, 2)    6.67    7.89   18.87  89.42  94.05  89.78 pr:    495.06, r:     990.11
UM TTTSOLUTION  2:  52 44(sub) 58(all), aP(44, 0)   10.24   13.85   18.36 103.02  97.57 102.04 pr:   2437.25, r:    2437.25
UM TTTSOLUTION  3:  53 51(sub) 56(all), mC(27, 2)   19.99    7.92   19.72  90.08 111.47  89.93 pr:   1452.68, r:    2905.35
UM TTTSOLUTION  4:  54 49(sub) 54(all), mC(39, 2)   19.50    7.92   13.15  90.11 107.30  89.96 pr:    968.62, r:    1937.24
UM TTTSOLUTION  5:  55 47(sub) 54(all), mC(27, 2)   19.56    7.89   26.28  90.47 106.40  89.57 pr:   1945.71, r:    3891.42
Peak table: 127(sub) 127(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.67     7.89    18.87    89.42    94.05    89.78 prim:    495.06, red:     990.11
Make subset: 0.00001
Make T-vectors: 0.01294
Make unit cell: 0.14246
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 127 (total:127,skipped:0) (50.39%)
   UB - matrix:
       0.000390    0.003390    0.001384   (  0.000002    0.000002    0.000005 )
      -0.003890   -0.000056   -0.000485   (  0.000002    0.000002    0.000005 )
       0.000188   -0.000562    0.002227   (  0.000005    0.000004    0.000012 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.65(6)   7.93(5) 10.53(11)       
      111.5(8)  105.1(9)  89.5(6)   
      V = 496(7) 
UB fit with 64 obs out of 127 (total:127,skipped:0) (50.39%)
   UB - matrix:
       0.000363    0.003376    0.001376   (  0.000024    0.000019    0.000010 )
      -0.003903   -0.000052   -0.000483   (  0.000035    0.000028    0.000015 )
       0.000227   -0.000546    0.002233   (  0.000046    0.000036    0.000019 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.65(6)   7.93(5) 10.53(11)       
      111.5(8)  105.1(9)  89.5(6)   
      V = 496(7) 
UB fit with 63 obs out of 127 (total:127,skipped:0) (49.61%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000018    0.000014    0.000007 )
      -0.003948   -0.000084   -0.000501   (  0.000029    0.000023    0.000012 )
       0.000256   -0.000526    0.002245   (  0.000046    0.000036    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(5) 10.52(11)       
      111.9(8)  105.6(8)  90.1(6)   
      V = 487(6) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 64 obs out of 127 (total:127,skipped:0) (50.39%)
   UB - matrix:
       0.000363    0.003376    0.001376   (  0.000024    0.000019    0.000010 )
      -0.003903   -0.000052   -0.000483   (  0.000035    0.000028    0.000015 )
       0.000227   -0.000546    0.002233   (  0.000046    0.000036    0.000019 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.65(6)   7.93(5) 10.53(11)       
      111.5(8)  105.1(9)  89.5(6)   
      V = 496(7) 
   No constraint
   UB - matrix:
      -0.000315   -0.002700   -0.000690   (  0.000020    0.000015    0.000005 )
      -0.003680   -0.000181    0.000245   (  0.000028    0.000021    0.000007 )
      -0.000875    0.001653   -0.001120   (  0.000036    0.000027    0.000009 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000315   -0.002700   -0.000690   (  0.000020    0.000015    0.000005 )
      -0.003680   -0.000181    0.000245   (  0.000028    0.000021    0.000007 )
      -0.000875    0.001653   -0.001120   (  0.000036    0.000027    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 65 obs out of 127 (total:127,skipped:0) (51.18%)
    unit cell:
       6.62(5)  7.92(4) 18.78(13)       
      89.5(5)  93.3(6)  90.4(5)   
      V = 983(11) 
    unit cell:
       6.57(5)  8.05(4) 18.60(10)       
      90.0     91.2(7)  90.0      
      V = 983(10) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:34 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: 545 peaks in the peak location table
545 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 11:44:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
186 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 1726739074!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07870
Make unit cell: 0.03868
Primitive unit cell refinement
UB fit with 54 obs out of 186 (total:186,skipped:0) (29.03%)
   UB - matrix:
       0.000363    0.003376    0.001376   (  0.000020    0.000015    0.000005 )
      -0.003903   -0.000052   -0.000483   (  0.000028    0.000021    0.000007 )
       0.000227   -0.000546    0.002233   (  0.000036    0.000027    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(4)   7.90(4) 10.54(9)       
      111.6(6)  105.1(7)  90.4(5)  
      V = 488(6) 
   No constraint
   UB - matrix:
      -0.000298   -0.002700   -0.000696   (  0.000016    0.000012    0.000004 )
      -0.003703   -0.000164    0.000247   (  0.000030    0.000023    0.000008 )
      -0.000901    0.001666   -0.001111   (  0.000008    0.000006    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000298   -0.002700   -0.000696   (  0.000016    0.000012    0.000004 )
      -0.003703   -0.000164    0.000247   (  0.000030    0.000023    0.000008 )
      -0.000901    0.001666   -0.001111   (  0.000008    0.000006    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 186 (total:186,skipped:0) (22.58%)
    unit cell:
       6.58(5)  7.90(2) 18.84(5)       
      89.9(2)  93.3(4)  89.6(4)  
      V = 977(9) 
    unit cell:
       6.58(2)  7.94(2) 18.70(5)       
      90.0     92.4(4)  90.0     
      V = 977(5) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739075!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 50(sub) 62(all), aP(31, 0)   10.13   10.29   10.55  62.33  83.70  79.82 pr:    958.53, r:     958.53
UM TTTSOLUTION  2:   2 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:   3 48(sub) 61(all), aP(31, 0)   10.32   10.52   20.63  83.56  79.11  62.18 pr:   1943.74, r:    1943.74
UM TTTSOLUTION  4:   4 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  5:   5 51(sub) 60(all), aP(31, 0)   10.15   10.53   15.33  88.02  81.58  63.62 pr:   1450.64, r:    1450.64
UM TTTSOLUTION  6:   6 40(sub) 59(all), oI(42, 4)    6.45    8.09   18.38  90.58  90.57  89.22 pr:    478.97, r:     957.95
UM TTTSOLUTION  7:   7 44(sub) 50(all), aP(31, 0)   10.19   10.51   30.66  87.64  81.44  62.92 pr:   2889.02, r:    2889.02
Peak table: 130(sub) 130(all)
Best cell:    50 indexed, Niggli aP(31, 0):    10.13    10.29    10.55    62.33    83.70    79.82 prim:    958.53, red:     958.53
UM TTTSOLUTION  1:   8 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:   9 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  10 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  11 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  12 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  13 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  14 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTTSOLUTION  1:  15 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  16 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  17 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  18 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  19 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  20 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  21 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTTSOLUTION  1:  22 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  23 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  24 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  25 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  26 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  27 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  28 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTTSOLUTION  1:  29 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  30 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  31 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  32 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  33 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  34 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  35 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  37 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  38 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  39 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  40 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  41 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  42 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTTSOLUTION  1:  43 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  44 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  45 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  46 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  47 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  48 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  49 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  51 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  52 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  4:  53 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  5:  54 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  6:  55 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
UM TTTSOLUTION  7:  56 45(sub) 40(all), mC(27, 2)   19.45    7.94   38.20  89.85 101.13  89.93 pr:   2894.54, r:    5789.07
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTTSOLUTION  1:  57 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  58 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  59 52(sub) 57(all), aP(44, 0)   10.33   18.25   20.92  92.47  96.00  99.13 pr:   3867.18, r:    3867.18
UM TTTSOLUTION  4:  60 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  5:  61 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  6:  62 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
UM TTTSOLUTION  7:  63 48(sub) 53(all), oI(42, 4)    6.60    7.95   18.31  90.95  90.89  90.35 pr:    480.05, r:     960.10
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  2:  65 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  66 51(sub) 57(all), mP(35, 1)   18.55    7.95   19.71  90.02  91.99  90.53 pr:   2903.64, r:    2903.64
UM TTTSOLUTION  4:  67 52(sub) 57(all), aP(44, 0)   10.33   18.25   20.92  92.47  96.00  99.13 pr:   3867.18, r:    3867.18
UM TTTSOLUTION  5:  68 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  6:  69 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
UM TTTSOLUTION  7:  70 51(sub) 54(all), mC(27, 2)   19.49    7.92   26.29  89.92 107.39  89.98 pr:   1936.90, r:    3873.80
Peak table: 130(sub) 130(all)
Best cell:    44 indexed, Niggli mP(34, 1):    10.30    25.33    10.50    90.92   117.97    90.61 prim:   2418.12, red:    2418.12
UM TTTSOLUTION  1:  71 54(sub) 62(all), mI(41, 2)    6.61    7.92   18.63  90.00  92.55  89.91 pr:    486.87, r:     973.74
UM TTTSOLUTION  2:  72 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  73 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  4:  74 51(sub) 57(all), mP(35, 1)   18.55    7.95   19.71  90.02  91.99  90.53 pr:   2903.64, r:    2903.64
UM TTTSOLUTION  5:  75 52(sub) 57(all), aP(44, 0)   10.33   18.25   20.92  92.47  96.00  99.13 pr:   3867.18, r:    3867.18
UM TTTSOLUTION  6:  76 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  7:  77 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
Peak table: 130(sub) 130(all)
Best cell:    54 indexed, Niggli mI(41, 2):     6.61     7.92    18.63    90.00    92.55    89.91 prim:    486.87, red:     973.74
UM TTTSOLUTION  1:  78 54(sub) 62(all), mI(41, 2)    6.61    7.92   18.63  90.00  92.55  89.91 pr:    486.87, r:     973.74
UM TTTSOLUTION  2:  79 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  80 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  4:  81 51(sub) 57(all), mP(35, 1)   18.55    7.95   19.71  90.02  91.99  90.53 pr:   2903.64, r:    2903.64
UM TTTSOLUTION  5:  82 52(sub) 57(all), aP(44, 0)   10.33   18.25   20.92  92.47  96.00  99.13 pr:   3867.18, r:    3867.18
UM TTTSOLUTION  6:  83 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  7:  84 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
Peak table: 130(sub) 130(all)
Best cell:    54 indexed, Niggli mI(41, 2):     6.61     7.92    18.63    90.00    92.55    89.91 prim:    486.87, red:     973.74
UM TTTSOLUTION  1:  85 54(sub) 62(all), mI(41, 2)    6.61    7.92   18.63  90.00  92.55  89.91 pr:    486.87, r:     973.74
UM TTTSOLUTION  2:  86 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  87 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  4:  88 51(sub) 57(all), mP(35, 1)   18.55    7.95   19.71  90.02  91.99  90.53 pr:   2903.64, r:    2903.64
UM TTTSOLUTION  5:  89 52(sub) 57(all), aP(44, 0)   10.33   18.25   20.92  92.47  96.00  99.13 pr:   3867.18, r:    3867.18
UM TTTSOLUTION  6:  90 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  7:  91 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
Peak table: 130(sub) 130(all)
Best cell:    54 indexed, Niggli mI(41, 2):     6.61     7.92    18.63    90.00    92.55    89.91 prim:    486.87, red:     973.74
UM TTTSOLUTION  1:  92 54(sub) 62(all), mI(41, 2)    6.61    7.92   18.63  90.00  92.55  89.91 pr:    486.87, r:     973.74
UM TTTSOLUTION  2:  93 52(sub) 62(all), aP(44, 0)   10.74   20.53   22.04  92.42  94.64  93.69 pr:   4827.55, r:    4827.55
UM TTTSOLUTION  3:  94 44(sub) 60(all), mP(34, 1)   10.30   25.33   10.50  90.92 117.97  90.61 pr:   2418.12, r:    2418.12
UM TTTSOLUTION  4:  95 51(sub) 57(all), mP(35, 1)   18.55    7.95   19.71  90.02  91.99  90.53 pr:   2903.64, r:    2903.64
UM TTTSOLUTION  5:  96 52(sub) 57(all), aP(44, 0)   10.33   18.25   20.92  92.47  96.00  99.13 pr:   3867.18, r:    3867.18
UM TTTSOLUTION  6:  97 51(sub) 54(all), mC(39, 2)   19.54    7.94   13.10  90.03 106.95  89.66 pr:    971.59, r:    1943.17
UM TTTSOLUTION  7:  98 48(sub) 54(all), mC(27, 2)   19.47    7.92   19.72  89.98 107.52  89.97 pr:   1450.84, r:    2901.68
Peak table: 130(sub) 130(all)
Best cell:    54 indexed, Niggli mI(41, 2):     6.61     7.92    18.63    90.00    92.55    89.91 prim:    486.87, red:     973.74
Make subset: 0.00001
Make T-vectors: 0.00966
Make unit cell: 0.19530
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 63 obs out of 130 (total:130,skipped:0) (48.46%)
   UB - matrix:
      -0.000407    0.002014   -0.001393   (  0.000016    0.000012    0.000004 )
       0.003947    0.000418    0.000501   (  0.000030    0.000023    0.000008 )
      -0.000283   -0.002764   -0.002254   (  0.000008    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
UB fit with 63 obs out of 130 (total:130,skipped:0) (48.46%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000018    0.000007    0.000007 )
       0.003948    0.000417    0.000501   (  0.000029    0.000012    0.000012 )
      -0.000256   -0.002770   -0.002245   (  0.000046    0.000018    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
UB fit with 63 obs out of 130 (total:130,skipped:0) (48.46%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000018    0.000007    0.000007 )
       0.003948    0.000417    0.000501   (  0.000029    0.000012    0.000012 )
      -0.000256   -0.002770   -0.002245   (  0.000046    0.000018    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 63 obs out of 130 (total:130,skipped:0) (48.46%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000018    0.000007    0.000007 )
       0.003948    0.000417    0.000501   (  0.000029    0.000012    0.000012 )
      -0.000256   -0.002770   -0.002245   (  0.000046    0.000018    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(5)   7.91(4) 10.54(5)       
      112.2(5)  105.7(6)  89.9(5)  
      V = 487(5) 
   No constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000021    0.000008 )
      -0.000845    0.001637   -0.001127   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000281   -0.002717   -0.000699   (  0.000017    0.000012    0.000004 )
      -0.003681   -0.000180    0.000246   (  0.000030    0.000021    0.000008 )
      -0.000845    0.001637   -0.001127   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 130 (total:130,skipped:0) (47.69%)
    unit cell:
       6.64(5)  7.90(4) 18.63(13)       
      90.1(5)  92.7(6)  90.2(5)   
      V = 976(11) 
    unit cell:
       6.58(5)  7.98(5) 18.59(11)       
      90.0     91.8(8)  90.0      
      V = 976(11) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:35 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:35 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: 564 peaks in the peak location table
564 peak locations are merged to 137 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 137 unindexed peaks to the CrysAlis peak table (137 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
204 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 1726739075!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07689
Make unit cell: 0.03834
Primitive unit cell refinement
UB fit with 58 obs out of 204 (total:204,skipped:0) (28.43%)
   UB - matrix:
      -0.000401    0.002012   -0.001390   (  0.000017    0.000012    0.000004 )
       0.003948    0.000417    0.000501   (  0.000030    0.000021    0.000008 )
      -0.000256   -0.002770   -0.002245   (  0.000037    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(4)   7.91(3) 10.58(4)       
      112.2(4)  105.6(4)  89.7(4)  
      V = 487(4) 
   No constraint
   UB - matrix:
      -0.000303   -0.002699   -0.000693   (  0.000013    0.000010    0.000004 )
      -0.003722   -0.000149    0.000253   (  0.000018    0.000014    0.000005 )
      -0.000880    0.001658   -0.001115   (  0.000015    0.000012    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000303   -0.002699   -0.000693   (  0.000013    0.000010    0.000004 )
      -0.003722   -0.000149    0.000253   (  0.000018    0.000014    0.000005 )
      -0.000880    0.001658   -0.001115   (  0.000015    0.000012    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 50 obs out of 204 (total:204,skipped:0) (24.51%)
    unit cell:
       6.55(3)  7.92(2) 18.79(6)       
      89.8(3)  92.8(3)  89.6(3)  
      V = 973(6) 
    unit cell:
       6.56(2)  7.94(2) 18.68(5)       
      90.0     92.2(3)  90.0     
      V = 973(5) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739075!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 59(sub) 65(all), mI(41, 2)    6.56    7.90   18.72  89.87  92.69  90.01 pr:    484.58, r:     969.16
UM TTTSOLUTION  2:   2 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  3:   3 46(sub) 65(all), aP(44, 0)   10.78   13.13   15.38 100.90 100.18 110.16 pr:   1935.92, r:    1935.92
UM TTTSOLUTION  4:   4 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  5:   5 52(sub) 61(all), mC(39, 2)   19.51    7.93   13.14  89.90 107.31  89.92 pr:    970.07, r:    1940.13
UM TTTSOLUTION  6:   6 51(sub) 60(all), aP(31, 0)   15.45   19.73   20.95  73.68  73.02  78.73 pr:   5819.04, r:    5819.04
UM TTTSOLUTION  7:   7 54(sub) 58(all), aP(31, 0)   10.34   15.33   19.85  71.91  76.81  81.54 pr:   2903.90, r:    2903.90
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli mI(41, 2):     6.56     7.90    18.72    89.87    92.69    90.01 prim:    484.58, red:     969.16
UM TTTSOLUTION  1:   8 59(sub) 65(all), mI(41, 2)    6.56    7.90   18.72  89.87  92.69  90.01 pr:    484.58, r:     969.16
UM TTTSOLUTION  2:   9 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  3:  10 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  4:  11 51(sub) 62(all), mP(35, 1)   13.13    7.91   18.64  89.93  92.33  90.16 pr:   1935.52, r:    1935.52
UM TTTSOLUTION  5:  12 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
UM TTTSOLUTION  6:  13 52(sub) 61(all), mC(39, 2)   19.51    7.93   13.14  89.90 107.31  89.92 pr:    970.07, r:    1940.13
UM TTTSOLUTION  7:  14 50(sub) 60(all), mI(27, 2)   19.71    7.93   18.59  90.07  92.21  89.95 pr:   1451.32, r:    2902.64
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli mI(41, 2):     6.56     7.90    18.72    89.87    92.69    90.01 prim:    484.58, red:     969.16
UM TTTSOLUTION  1:  15 59(sub) 65(all), mI(41, 2)    6.56    7.90   18.72  89.87  92.69  90.01 pr:    484.58, r:     969.16
UM TTTSOLUTION  2:  16 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  3:  17 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  4:  18 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
UM TTTSOLUTION  5:  19 52(sub) 61(all), mC(39, 2)   19.51    7.93   13.14  89.90 107.31  89.92 pr:    970.07, r:    1940.13
UM TTTSOLUTION  6:  20 56(sub) 61(all), mC(27, 2)   19.51    7.93   19.71  89.95 107.34  89.95 pr:   1454.68, r:    2909.35
UM TTTSOLUTION  7:  21 49(sub) 61(all), mC(14, 2)   13.16   15.87   19.45  90.17 107.84  89.70 pr:   1933.48, r:    3866.96
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli mI(41, 2):     6.56     7.90    18.72    89.87    92.69    90.01 prim:    484.58, red:     969.16
UM TTTSOLUTION  1:  22 59(sub) 65(all), mI(41, 2)    6.56    7.90   18.72  89.87  92.69  90.01 pr:    484.58, r:     969.16
UM TTTSOLUTION  2:  23 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  3:  24 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  4:  25 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
UM TTTSOLUTION  5:  26 52(sub) 61(all), mC(39, 2)   19.51    7.93   13.14  89.90 107.31  89.92 pr:    970.07, r:    1940.13
UM TTTSOLUTION  6:  27 56(sub) 61(all), mC(27, 2)   19.51    7.93   19.71  89.95 107.34  89.95 pr:   1454.68, r:    2909.35
UM TTTSOLUTION  7:  28 49(sub) 61(all), mC(14, 2)   13.16   15.87   19.45  90.17 107.84  89.70 pr:   1933.48, r:    3866.96
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli mI(41, 2):     6.56     7.90    18.72    89.87    92.69    90.01 prim:    484.58, red:     969.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  2:  30 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  3:  31 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  32 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  5:  33 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
UM TTTSOLUTION  6:  34 52(sub) 61(all), mC(39, 2)   19.51    7.93   13.14  89.90 107.31  89.92 pr:    970.07, r:    1940.13
UM TTTSOLUTION  7:  35 56(sub) 61(all), mC(27, 2)   19.51    7.93   19.71  89.95 107.34  89.95 pr:   1454.68, r:    2909.35
Peak table: 137(sub) 137(all)
Best cell:    53 indexed, Niggli aP(31, 0):    13.83    14.34    15.44    62.38    63.66    82.25 prim:   2422.28, red:    2422.28
UM TTTSOLUTION  1:  36 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  2:  37 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  3:  38 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  39 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  5:  40 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
UM TTTSOLUTION  6:  41 52(sub) 61(all), mC(39, 2)   19.51    7.93   13.14  89.90 107.31  89.92 pr:    970.07, r:    1940.13
UM TTTSOLUTION  7:  42 56(sub) 61(all), mC(27, 2)   19.51    7.93   19.71  89.95 107.34  89.95 pr:   1454.68, r:    2909.35
Peak table: 137(sub) 137(all)
Best cell:    53 indexed, Niggli aP(31, 0):    13.83    14.34    15.44    62.38    63.66    82.25 prim:   2422.28, red:    2422.28
UM TTTSOLUTION  1:  43 56(sub) 66(all), mI(41, 2)    6.57    7.93   18.62  89.93  92.27  90.03 pr:    484.63, r:     969.26
UM TTTSOLUTION  2:  44 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  45 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  46 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  47 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  48 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  49 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
Peak table: 137(sub) 137(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.57     7.93    18.62    89.93    92.27    90.03 prim:    484.63, red:     969.26
UM TTTSOLUTION  1:  50 56(sub) 66(all), mI(41, 2)    6.57    7.93   18.62  89.93  92.27  90.03 pr:    484.63, r:     969.26
UM TTTSOLUTION  2:  51 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  52 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  53 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  54 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  55 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  56 55(sub) 62(all), mP(35, 1)   19.49    7.94   19.71  89.97 107.48  90.20 pr:   2910.30, r:    2910.30
Peak table: 137(sub) 137(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.57     7.93    18.62    89.93    92.27    90.03 prim:    484.63, red:     969.26
UM TTTSOLUTION  1:  57 56(sub) 66(all), mI(41, 2)    6.57    7.93   18.62  89.93  92.27  90.03 pr:    484.63, r:     969.26
UM TTTSOLUTION  2:  58 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  59 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  60 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  61 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  62 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  63 51(sub) 63(all), aP(31, 0)   10.52   20.60   24.16  68.72  84.68  83.41 pr:   4842.43, r:    4842.43
Peak table: 137(sub) 137(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.57     7.93    18.62    89.93    92.27    90.03 prim:    484.63, red:     969.26
UM TTTSOLUTION  1:  64 56(sub) 66(all), mI(41, 2)    6.57    7.93   18.62  89.93  92.27  90.03 pr:    484.63, r:     969.26
UM TTTSOLUTION  2:  65 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  66 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  67 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  68 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  69 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  70 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.57     7.93    18.62    89.93    92.27    90.03 prim:    484.63, red:     969.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 56(sub) 66(all), mI(41, 2)    6.57    7.93   18.62  89.93  92.27  90.03 pr:    484.63, r:     969.26
UM TTTSOLUTION  2:  72 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  73 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  74 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  75 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  76 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  77 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.57     7.93    18.62    89.93    92.27    90.03 prim:    484.63, red:     969.26
UM TTTSOLUTION  1:  78 59(sub) 69(all), aP(31, 0)   10.29   10.52   14.38  74.25  76.06  83.51 pr:   1452.69, r:    1452.69
UM TTTSOLUTION  2:  79 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  80 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  81 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  82 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  83 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  84 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli aP(31, 0):    10.29    10.52    14.38    74.25    76.06    83.51 prim:   1452.69, red:    1452.69
UM TTTSOLUTION  1:  85 59(sub) 69(all), aP(31, 0)   10.29   10.52   14.38  74.25  76.06  83.51 pr:   1452.69, r:    1452.69
UM TTTSOLUTION  2:  86 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  87 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  88 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  89 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  90 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  91 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli aP(31, 0):    10.29    10.52    14.38    74.25    76.06    83.51 prim:   1452.69, red:    1452.69
UM TTTSOLUTION  1:  92 59(sub) 69(all), aP(31, 0)   10.29   10.52   14.38  74.25  76.06  83.51 pr:   1452.69, r:    1452.69
UM TTTSOLUTION  2:  93 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3:  94 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4:  95 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5:  96 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6:  97 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7:  98 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli aP(31, 0):    10.29    10.52    14.38    74.25    76.06    83.51 prim:   1452.69, red:    1452.69
UM TTTSOLUTION  1:  99 59(sub) 69(all), aP(31, 0)   10.29   10.52   14.38  74.25  76.06  83.51 pr:   1452.69, r:    1452.69
UM TTTSOLUTION  2: 100 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3: 101 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4: 102 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5: 103 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6: 104 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7: 105 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli aP(31, 0):    10.29    10.52    14.38    74.25    76.06    83.51 prim:   1452.69, red:    1452.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 106 59(sub) 69(all), aP(31, 0)   10.29   10.52   14.38  74.25  76.06  83.51 pr:   1452.69, r:    1452.69
UM TTTSOLUTION  2: 107 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3: 108 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4: 109 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5: 110 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  6: 111 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
UM TTTSOLUTION  7: 112 60(sub) 64(all), aP(31, 0)   10.52   15.53   19.59  70.76  75.02  79.88 pr:   2905.30, r:    2905.30
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli aP(31, 0):    10.29    10.52    14.38    74.25    76.06    83.51 prim:   1452.69, red:    1452.69
UM TTTSOLUTION  1: 113 59(sub) 69(all), aP(31, 0)   10.29   10.52   14.38  74.25  76.06  83.51 pr:   1452.69, r:    1452.69
UM TTTSOLUTION  2: 114 58(sub) 68(all), aP(44, 0)   10.51   14.36   15.34 117.61  92.57 105.57 pr:   1937.38, r:    1937.38
UM TTTSOLUTION  3: 115 54(sub) 66(all), aP(44, 0)   10.31   13.89   24.42  91.52  96.01 102.38 pr:   3392.27, r:    3392.27
UM TTTSOLUTION  4: 116 57(sub) 66(all), aP(44, 0)   13.86   14.36   22.11  94.01  96.53  91.37 pr:   4360.60, r:    4360.60
UM TTTSOLUTION  5: 117 54(sub) 65(all), mI(41, 2)    6.59    7.92   18.62  89.97  92.37  90.04 pr:    485.07, r:     970.14
UM TTTSOLUTION  6: 118 53(sub) 65(all), aP(31, 0)   13.83   14.34   15.44  62.38  63.66  82.25 pr:   2422.28, r:    2422.28
UM TTTSOLUTION  7: 119 57(sub) 65(all), aP(31, 0)   13.85   15.86   19.60  78.30  70.86  73.39 pr:   3869.63, r:    3869.63
Peak table: 137(sub) 137(all)
Best cell:    59 indexed, Niggli aP(31, 0):    10.29    10.52    14.38    74.25    76.06    83.51 prim:   1452.69, red:    1452.69
Make subset: 0.00001
Make T-vectors: 0.02115
Make unit cell: 0.25052
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 69 obs out of 137 (total:137,skipped:0) (50.36%)
   UB - matrix:
       0.001476    0.001927   -0.000538   (  0.000013    0.000010    0.000004 )
      -0.001052    0.000952   -0.001462   (  0.000018    0.000014    0.000005 )
      -0.001745    0.001239    0.001016   (  0.000015    0.000012    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.52(4) 14.39(7)       
      74.2(4)  76.0(4)  83.5(3)  
      V = 1455(11) 
UB fit with 69 obs out of 137 (total:137,skipped:0) (50.36%)
   UB - matrix:
       0.001477    0.001928   -0.000538   (  0.000009    0.000004    0.000003 )
      -0.001048    0.000952   -0.001461   (  0.000011    0.000005    0.000004 )
      -0.001743    0.001240    0.001015   (  0.000023    0.000010    0.000009 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.52(4) 14.39(7)       
      74.2(4)  76.0(4)  83.5(3)  
      V = 1455(11) 
UB fit with 69 obs out of 137 (total:137,skipped:0) (50.36%)
   UB - matrix:
       0.001477    0.001928   -0.000538   (  0.000009    0.000004    0.000003 )
      -0.001048    0.000952   -0.001461   (  0.000011    0.000005    0.000004 )
      -0.001743    0.001240    0.001015   (  0.000023    0.000010    0.000009 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.52(4) 14.39(7)       
      74.2(4)  76.0(4)  83.5(3)  
      V = 1455(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 69 obs out of 137 (total:137,skipped:0) (50.36%)
   UB - matrix:
       0.001477    0.001928   -0.000538   (  0.000009    0.000004    0.000003 )
      -0.001048    0.000952   -0.001461   (  0.000011    0.000005    0.000004 )
      -0.001743    0.001240    0.001015   (  0.000023    0.000010    0.000009 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.52(4) 14.39(7)       
      74.2(4)  76.0(4)  83.5(3)  
      V = 1455(11) 
   UB - matrix:
       0.001477    0.001928   -0.000538   (  0.000009    0.000004    0.000003 )
      -0.001048    0.000952   -0.001461   (  0.000011    0.000005    0.000004 )
      -0.001743    0.001240    0.001015   (  0.000023    0.000010    0.000009 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 137 (total:137,skipped:0) (50.36%)
    unit cell:
      10.30(4) 10.52(4) 14.39(7)       
      74.2(4)  76.0(4)  83.5(3)  
      V = 1455(11) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:36 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: 581 peaks in the peak location table
581 peak locations are merged to 142 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 142 unindexed peaks to the CrysAlis peak table (142 with profile info)


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

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

UM TTT INFO: random number seed 1726739076!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07329
Make unit cell: 0.03046
Primitive unit cell refinement
UB fit with 52 obs out of 202 (total:202,skipped:0) (25.74%)
   UB - matrix:
       0.001474    0.001930   -0.000539   (  0.000011    0.000005    0.000004 )
      -0.001051    0.000951   -0.001461   (  0.000008    0.000004    0.000003 )
      -0.001766    0.001233    0.001010   (  0.000012    0.000006    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.25(3) 10.55(3) 14.43(4)       
      74.0(3)  75.9(2)  83.3(3)  
      V = 1452(8) 
   UB - matrix:
       0.001478    0.001932   -0.000537   (  0.000011    0.000005    0.000004 )
      -0.001047    0.000952   -0.001458   (  0.000008    0.000004    0.000003 )
      -0.001775    0.001231    0.001005   (  0.000011    0.000005    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 202 (total:202,skipped:0) (25.74%)
    unit cell:
      10.22(3) 10.55(3) 14.49(4)       
      73.9(3)  75.8(2)  83.3(2)  
      V = 1453(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739076!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 49(sub) 62(all), mI(41, 2)    6.57    7.90   18.59  90.02  92.27  89.78 pr:    482.19, r:     964.39
UM TTTSOLUTION  2:   2 51(sub) 65(all), mP(33, 1)    6.57    7.92   18.50  89.33  91.73  90.13 pr:    962.21, r:     962.21
Peak table: 142(sub) 142(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.57     7.90    18.59    90.02    92.27    89.78 prim:    482.19, red:     964.39
UM TTTSOLUTION  1:   3 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:   4 61(sub) 72(all), aP(31, 0)   10.29   10.56   14.46  73.83  75.66  83.05 pr:   1460.02, r:    1460.02
UM TTTSOLUTION  3:   5 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  4:   6 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:   7 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  6:   8 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTTSOLUTION  1:   9 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  10 61(sub) 72(all), aP(31, 0)   10.29   10.56   14.46  73.83  75.66  83.05 pr:   1460.02, r:    1460.02
UM TTTSOLUTION  3:  11 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  4:  12 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  13 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  14 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  15 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTTSOLUTION  1:  16 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  17 61(sub) 72(all), aP(31, 0)   10.29   10.56   14.46  73.83  75.66  83.05 pr:   1460.02, r:    1460.02
UM TTTSOLUTION  3:  18 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  4:  19 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  20 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  21 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  22 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTTSOLUTION  1:  23 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  24 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  25 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  26 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  27 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  28 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  29 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  31 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  32 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  33 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  34 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  35 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  36 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTTSOLUTION  1:  37 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  38 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  39 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  40 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  41 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  42 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  43 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  45 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  46 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  47 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  48 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  49 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  50 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTTSOLUTION  1:  51 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  52 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  53 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  54 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  55 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  56 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  57 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  58 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  59 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  60 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  61 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  62 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  63 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  64 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
UM TTTSOLUTION  1:  65 56(sub) 70(all), mI(41, 2)    6.61    7.90   18.76  89.61  93.15  89.95 pr:    488.70, r:     977.40
UM TTTSOLUTION  2:  66 56(sub) 70(all), aP(31, 0)   10.52   14.38   20.56  76.02  83.56  74.31 pr:   2902.59, r:    2902.59
UM TTTSOLUTION  3:  67 55(sub) 67(all), mC(27, 2)   20.22    7.91   19.76  89.81 112.06  89.76 pr:   1463.17, r:    2926.34
UM TTTSOLUTION  4:  68 46(sub) 64(all), mC(39, 2)   19.57    7.86   13.16  90.75 106.44  89.73 pr:    971.29, r:    1942.58
UM TTTSOLUTION  5:  69 58(sub) 64(all), aP(31, 0)   10.28   18.27   19.50  71.30  79.03  81.70 pr:   3394.08, r:    3394.08
UM TTTSOLUTION  6:  70 56(sub) 64(all), aP(44, 0)   10.36   19.84   22.02  97.04  92.90 102.89 pr:   4363.94, r:    4363.94
UM TTTSOLUTION  7:  71 50(sub) 61(all), mI(27, 2)   26.26    7.92   19.48  90.23 107.65  90.16 pr:   1931.59, r:    3863.18
Peak table: 142(sub) 142(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.61     7.90    18.76    89.61    93.15    89.95 prim:    488.70, red:     977.40
Make subset: 0.00001
Make T-vectors: 0.01425
Make unit cell: 0.18137
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 71 obs out of 142 (total:142,skipped:0) (50.00%)
   UB - matrix:
       0.000391    0.003397    0.001386   (  0.000011    0.000005    0.000004 )
      -0.003938   -0.000077   -0.000497   (  0.000008    0.000004    0.000003 )
       0.000237   -0.000543    0.002239   (  0.000011    0.000005    0.000004 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(4)   7.91(4) 10.53(9)       
      112.0(6)  105.7(6)  90.1(4)  
      V = 487(5) 
UB fit with 71 obs out of 142 (total:142,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000014    0.000012    0.000006 )
      -0.003955   -0.000090   -0.000502   (  0.000022    0.000019    0.000010 )
       0.000259   -0.000522    0.002244   (  0.000036    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(4)   7.91(4) 10.53(9)       
      112.0(6)  105.7(6)  90.1(4)  
      V = 487(5) 
UB fit with 71 obs out of 142 (total:142,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000014    0.000012    0.000006 )
      -0.003955   -0.000090   -0.000502   (  0.000022    0.000019    0.000010 )
       0.000259   -0.000522    0.002244   (  0.000036    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(4)   7.91(4) 10.53(9)       
      112.0(6)  105.7(6)  90.1(4)  
      V = 487(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 71 obs out of 142 (total:142,skipped:0) (50.00%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000014    0.000012    0.000006 )
      -0.003955   -0.000090   -0.000502   (  0.000022    0.000019    0.000010 )
       0.000259   -0.000522    0.002244   (  0.000036    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.59(4)   7.91(4) 10.53(9)       
      112.0(6)  105.7(6)  90.1(4)  
      V = 487(5) 
   No constraint
   UB - matrix:
      -0.000287   -0.002714   -0.000697   (  0.000013    0.000011    0.000004 )
      -0.003686   -0.000177    0.000247   (  0.000022    0.000018    0.000006 )
      -0.000853    0.001636   -0.001125   (  0.000029    0.000023    0.000008 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000287   -0.002714   -0.000697   (  0.000013    0.000011    0.000004 )
      -0.003686   -0.000177    0.000247   (  0.000022    0.000018    0.000006 )
      -0.000853    0.001636   -0.001125   (  0.000029    0.000023    0.000008 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 68 obs out of 142 (total:142,skipped:0) (47.89%)
    unit cell:
       6.62(4)  7.91(3) 18.67(11)       
      90.1(4)  92.8(5)  90.2(4)   
      V = 976(9) 
    unit cell:
       6.58(4)  7.98(4) 18.60(9)       
      90.0     92.1(6)  90.0     
      V = 976(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

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

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:36 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: 586 peaks in the peak location table
586 peak locations are merged to 143 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 143 unindexed peaks to the CrysAlis peak table (143 with profile info)


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

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
202 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 1726739076!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08399
Make unit cell: 0.05085
Primitive unit cell refinement
UB fit with 56 obs out of 202 (total:202,skipped:0) (27.72%)
   UB - matrix:
       0.000401    0.003403    0.001390   (  0.000013    0.000011    0.000004 )
      -0.003955   -0.000090   -0.000502   (  0.000022    0.000018    0.000006 )
       0.000259   -0.000522    0.002244   (  0.000029    0.000023    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(3)   7.93(3) 10.53(6)       
      111.8(5)  105.8(5)  90.0(4)  
      V = 487(4) 
   No constraint
   UB - matrix:
      -0.000311   -0.002693   -0.000691   (  0.000012    0.000010    0.000004 )
      -0.003726   -0.000146    0.000255   (  0.000016    0.000014    0.000005 )
      -0.000861    0.001645   -0.001121   (  0.000016    0.000013    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000311   -0.002693   -0.000691   (  0.000012    0.000010    0.000004 )
      -0.003726   -0.000146    0.000255   (  0.000016    0.000014    0.000005 )
      -0.000861    0.001645   -0.001121   (  0.000016    0.000013    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 50 obs out of 202 (total:202,skipped:0) (24.75%)
    unit cell:
       6.55(3)  7.95(3) 18.73(7)       
      89.7(3)  92.6(3)  89.8(3)  
      V = 973(6) 
    unit cell:
       6.54(2)  8.00(2) 18.61(5)       
      90.0     91.4(3)  90.0     
      V = 973(5) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739077!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 55(sub) 67(all), mI(41, 2)    6.57    7.91   18.62  89.93  92.20  89.94 pr:    483.37, r:     966.75
UM TTTSOLUTION  2:   2 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:   3 61(sub) 65(all), aP(31, 0)    6.59   10.52   15.33  72.84  79.06  73.97 pr:    968.38, r:     968.38
Peak table: 143(sub) 143(all)
Best cell:    55 indexed, Niggli mI(41, 2):     6.57     7.91    18.62    89.93    92.20    89.94 prim:    483.37, red:     966.75
UM TTTSOLUTION  1:   4 55(sub) 67(all), mI(41, 2)    6.57    7.91   18.62  89.93  92.20  89.94 pr:    483.37, r:     966.75
UM TTTSOLUTION  2:   5 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:   6 61(sub) 65(all), aP(31, 0)    6.59   10.52   15.33  72.84  79.06  73.97 pr:    968.38, r:     968.38
UM TTTSOLUTION  4:   7 52(sub) 65(all), aP(44, 0)   10.50   13.13   15.51 103.71 100.06 106.32 pr:   1926.77, r:    1926.77
UM TTTSOLUTION  5:   8 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
Peak table: 143(sub) 143(all)
Best cell:    55 indexed, Niggli mI(41, 2):     6.57     7.91    18.62    89.93    92.20    89.94 prim:    483.37, red:     966.75
UM TTTSOLUTION  1:   9 62(sub) 68(all), mI(41, 2)    6.59    7.94   18.60  89.95  92.27  89.77 pr:    486.58, r:     973.16
UM TTTSOLUTION  2:  10 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  11 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  4:  12 52(sub) 65(all), aP(44, 0)   10.50   13.13   15.51 103.71 100.06 106.32 pr:   1926.77, r:    1926.77
UM TTTSOLUTION  5:  13 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
Peak table: 143(sub) 143(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.59     7.94    18.60    89.95    92.27    89.77 prim:    486.58, red:     973.16
UM TTTSOLUTION  1:  14 62(sub) 68(all), mI(41, 2)    6.59    7.94   18.60  89.95  92.27  89.77 pr:    486.58, r:     973.16
UM TTTSOLUTION  2:  15 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  16 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  4:  17 52(sub) 65(all), aP(44, 0)   10.50   13.13   15.51 103.71 100.06 106.32 pr:   1926.77, r:    1926.77
UM TTTSOLUTION  5:  18 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
Peak table: 143(sub) 143(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.59     7.94    18.60    89.95    92.27    89.77 prim:    486.58, red:     973.16
UM TTTSOLUTION  1:  19 62(sub) 68(all), mI(41, 2)    6.59    7.94   18.60  89.95  92.27  89.77 pr:    486.58, r:     973.16
UM TTTSOLUTION  2:  20 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  21 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  4:  22 52(sub) 65(all), aP(44, 0)   10.50   13.13   15.51 103.71 100.06 106.32 pr:   1926.77, r:    1926.77
UM TTTSOLUTION  5:  23 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
Peak table: 143(sub) 143(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.59     7.94    18.60    89.95    92.27    89.77 prim:    486.58, red:     973.16
UM TTTSOLUTION  1:  24 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  25 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  26 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  27 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  28 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  29 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  30 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTTSOLUTION  1:  31 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  32 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  33 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  34 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  35 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  36 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  37 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTTSOLUTION  1:  38 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  39 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  40 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  41 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  42 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  43 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  44 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTTSOLUTION  1:  45 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  46 57(sub) 69(all), aP(31, 0)   10.29   10.51   15.34  87.53  81.39  61.99 pr:   1447.82, r:    1447.82
UM TTTSOLUTION  3:  47 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  48 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  49 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  50 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  51 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  52 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  53 63(sub) 73(all), aP(31, 0)   10.15   10.59   14.55  73.43  75.41  83.39 pr:   1449.69, r:    1449.69
UM TTTSOLUTION  3:  54 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  55 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  56 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  57 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  58 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTTSOLUTION  1:  59 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  60 63(sub) 73(all), aP(31, 0)   10.15   10.59   14.55  73.43  75.41  83.39 pr:   1449.69, r:    1449.69
UM TTTSOLUTION  3:  61 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  62 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  63 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  64 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  65 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  67 63(sub) 73(all), aP(31, 0)   10.15   10.59   14.55  73.43  75.41  83.39 pr:   1449.69, r:    1449.69
UM TTTSOLUTION  3:  68 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  69 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  70 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  71 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  72 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTTSOLUTION  1:  73 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  74 63(sub) 73(all), aP(31, 0)   10.15   10.59   14.55  73.43  75.41  83.39 pr:   1449.69, r:    1449.69
UM TTTSOLUTION  3:  75 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  76 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  77 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  78 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  79 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  81 63(sub) 73(all), aP(31, 0)   10.15   10.59   14.55  73.43  75.41  83.39 pr:   1449.69, r:    1449.69
UM TTTSOLUTION  3:  82 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  83 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  84 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  85 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  86 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
UM TTTSOLUTION  1:  87 56(sub) 71(all), mP(33, 1)    6.59    7.89   18.74  90.10  92.89  90.07 pr:    974.00, r:     974.00
UM TTTSOLUTION  2:  88 63(sub) 73(all), aP(31, 0)   10.15   10.59   14.55  73.43  75.41  83.39 pr:   1449.69, r:    1449.69
UM TTTSOLUTION  3:  89 59(sub) 63(all), aP(31, 0)   10.30   15.31   19.51  75.72  79.03  81.15 pr:   2909.01, r:    2909.01
UM TTTSOLUTION  4:  90 49(sub) 59(all), aP(44, 0)   10.52   15.48   25.30 107.09  91.31 100.03 pr:   3867.21, r:    3867.21
UM TTTSOLUTION  5:  91 58(sub) 58(all), oI(42, 4)    6.50    7.96   18.39  90.63  90.95  89.30 pr:    475.36, r:     950.72
UM TTTSOLUTION  6:  92 56(sub) 56(all), aP(31, 0)   10.28   19.49   25.33  76.61  89.08  79.18 pr:   4845.69, r:    4845.69
UM TTTSOLUTION  7:  93 50(sub) 49(all), aP(44, 0)   17.08   19.75   20.23  92.55 109.82 112.50 pr:   5811.69, r:    5811.69
Peak table: 143(sub) 143(all)
Best cell:    56 indexed, Niggli mP(33, 1):     6.59     7.89    18.74    90.10    92.89    90.07 prim:    974.00, red:     974.00
Make subset: 0.00001
Make T-vectors: 0.01288
Make unit cell: 0.19211
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 71 obs out of 143 (total:143,skipped:0) (49.65%)
   UB - matrix:
       0.000294   -0.002710    0.000695   (  0.000013    0.000010    0.000004 )
       0.003687   -0.000176   -0.000247   (  0.000021    0.000017    0.000006 )
       0.000858    0.001645    0.001124   (  0.000028    0.000022    0.000008 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.62(4)  7.91(3) 18.69(10)       
      90.1(4)  92.9(5)  89.8(4)   
      V = 977(9) 
UB fit with 71 obs out of 143 (total:143,skipped:0) (49.65%)
   UB - matrix:
       0.000294   -0.002710    0.000695   (  0.000013    0.000010    0.000004 )
       0.003687   -0.000176   -0.000247   (  0.000021    0.000017    0.000006 )
       0.000858    0.001645    0.001124   (  0.000028    0.000022    0.000008 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.62(4)  7.91(3) 18.69(10)       
      90.1(4)  92.9(5)  89.8(4)   
      V = 977(9) 
UB fit with 71 obs out of 143 (total:143,skipped:0) (49.65%)
   UB - matrix:
       0.000294   -0.002710    0.000695   (  0.000013    0.000010    0.000004 )
       0.003687   -0.000176   -0.000247   (  0.000021    0.000017    0.000006 )
       0.000858    0.001645    0.001124   (  0.000028    0.000022    0.000008 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.62(4)  7.91(3) 18.69(10)       
      90.1(4)  92.9(5)  89.8(4)   
      V = 977(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 71 obs out of 143 (total:143,skipped:0) (49.65%)
   UB - matrix:
       0.000294   -0.002710    0.000695   (  0.000013    0.000010    0.000004 )
       0.003687   -0.000176   -0.000247   (  0.000021    0.000017    0.000006 )
       0.000858    0.001645    0.001124   (  0.000028    0.000022    0.000008 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.62(4)  7.91(3) 18.69(10)       
      90.1(4)  92.9(5)  89.8(4)   
      V = 977(9) 
   No constraint
   UB - matrix:
      -0.000294   -0.002710   -0.000695   (  0.000013    0.000010    0.000004 )
      -0.003687   -0.000176    0.000247   (  0.000021    0.000017    0.000006 )
      -0.000858    0.001645   -0.001124   (  0.000028    0.000022    0.000008 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000294   -0.002710   -0.000695   (  0.000013    0.000010    0.000004 )
      -0.003687   -0.000176    0.000247   (  0.000021    0.000017    0.000006 )
      -0.000858    0.001645   -0.001124   (  0.000028    0.000022    0.000008 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 71 obs out of 143 (total:143,skipped:0) (49.65%)
    unit cell:
       6.62(4)  7.91(3) 18.69(10)       
      89.9(4)  92.9(5)  90.2(4)   
      V = 977(9) 
    unit cell:
       6.60(3)  7.95(3) 18.63(8)       
      90.0     92.3(5)  90.0     
      V = 977(8) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:37 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:37 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: 592 peaks in the peak location table
592 peak locations are merged to 144 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 144 unindexed peaks to the CrysAlis peak table (144 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:37 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739077!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09189
Make unit cell: 0.05054
Primitive unit cell refinement
UB fit with 52 obs out of 202 (total:202,skipped:0) (25.74%)
   UB - matrix:
       0.000280   -0.002713    0.000701   (  0.000013    0.000012    0.000004 )
       0.003698   -0.000169   -0.000245   (  0.000021    0.000018    0.000006 )
       0.000884    0.001660    0.001114   (  0.000013    0.000011    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(3)  7.88(3) 18.77(6)       
      89.8(3)  93.1(4)  90.4(4)  
      V = 974(7) 
   No constraint
   UB - matrix:
       0.000280   -0.002713    0.000701   (  0.000013    0.000012    0.000004 )
       0.003698   -0.000169   -0.000245   (  0.000021    0.000018    0.000006 )
       0.000884    0.001660    0.001114   (  0.000013    0.000011    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000280   -0.002713    0.000701   (  0.000013    0.000012    0.000004 )
       0.003698   -0.000169   -0.000245   (  0.000021    0.000018    0.000006 )
       0.000884    0.001660    0.001114   (  0.000013    0.000011    0.000004 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 202 (total:202,skipped:0) (25.74%)
    unit cell:
       6.59(3)  7.88(3) 18.77(6)       
      89.8(3)  93.1(4)  90.4(4)  
      V = 974(7) 
    unit cell:
       6.62(2)  7.86(3) 18.76(7)       
      90.0     93.4(4)  90.0     
      V = 974(6) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739077!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 51(sub) 69(all), mI(41, 2)    6.57    7.94   18.62  89.84  92.34  90.12 pr:    485.20, r:     970.39
Peak table: 144(sub) 144(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.57     7.94    18.62    89.84    92.34    90.12 prim:    485.20, red:     970.39
UM TTTSOLUTION  1:   2 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTTSOLUTION  1:   3 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:   4 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:   5 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:   6 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  5:   7 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTTSOLUTION  1:   8 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:   9 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  10 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  11 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  12 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  13 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTTSOLUTION  1:  14 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  15 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  16 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  17 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  18 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  19 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  21 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  22 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  23 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  24 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  25 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTTSOLUTION  1:  26 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  27 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  28 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  29 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  30 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  31 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  33 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  34 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  35 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  36 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  37 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTTSOLUTION  1:  38 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  39 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  40 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  41 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  42 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  43 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  45 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  46 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  47 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  48 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  49 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
UM TTTSOLUTION  1:  50 62(sub) 72(all), mI(41, 2)    6.60    7.92   18.70  89.65  92.92  90.11 pr:    488.17, r:     976.33
UM TTTSOLUTION  2:  51 63(sub) 71(all), mP(33, 1)    6.61    7.84   18.93  90.42  93.57  90.36 pr:    978.79, r:     978.79
UM TTTSOLUTION  3:  52 62(sub) 70(all), aP(31, 0)   10.29   15.36   20.13  71.55  76.07  81.28 pr:   2919.31, r:    2919.31
UM TTTSOLUTION  4:  53 55(sub) 69(all), aP(44, 0)   10.30   10.53   18.33  93.40  97.96  96.59 pr:   1950.75, r:    1950.75
UM TTTSOLUTION  5:  54 58(sub) 67(all), mI(27, 2)   19.73    7.94   18.70  90.11  92.60  89.90 pr:   1463.41, r:    2926.81
UM TTTSOLUTION  6:  55 62(sub) 59(all), mC(39, 2)   38.03   10.51   22.23  90.20  99.99  89.78 pr:   4377.24, r:    8754.47
Peak table: 144(sub) 144(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.60     7.92    18.70    89.65    92.92    90.11 prim:    488.17, red:     976.33
Make subset: 0.00002
Make T-vectors: 0.01790
Make unit cell: 0.16511
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 144 (total:144,skipped:0) (50.00%)
   UB - matrix:
      -0.000387   -0.003393    0.001384   (  0.000013    0.000012    0.000004 )
       0.003946    0.000083   -0.000500   (  0.000021    0.000018    0.000006 )
      -0.000260    0.000523    0.002250   (  0.000013    0.000011    0.000004 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
UB fit with 72 obs out of 144 (total:144,skipped:0) (50.00%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000014    0.000012    0.000006 )
       0.003954    0.000089   -0.000502   (  0.000022    0.000018    0.000010 )
      -0.000263    0.000519    0.002246   (  0.000035    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
UB fit with 72 obs out of 144 (total:144,skipped:0) (50.00%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000014    0.000012    0.000006 )
       0.003954    0.000089   -0.000502   (  0.000022    0.000018    0.000010 )
      -0.000263    0.000519    0.002246   (  0.000035    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 72 obs out of 144 (total:144,skipped:0) (50.00%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000014    0.000012    0.000006 )
       0.003954    0.000089   -0.000502   (  0.000022    0.000018    0.000010 )
      -0.000263    0.000519    0.002246   (  0.000035    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
   No constraint
   UB - matrix:
      -0.000281   -0.002718   -0.000698   (  0.000013    0.000011    0.000004 )
      -0.003685   -0.000177    0.000246   (  0.000020    0.000017    0.000006 )
      -0.000855    0.001637   -0.001125   (  0.000026    0.000022    0.000007 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000281   -0.002718   -0.000698   (  0.000013    0.000011    0.000004 )
      -0.003685   -0.000177    0.000246   (  0.000020    0.000017    0.000006 )
      -0.000855    0.001637   -0.001125   (  0.000026    0.000022    0.000007 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 70 obs out of 144 (total:144,skipped:0) (48.61%)
    unit cell:
       6.62(4)  7.90(3) 18.66(10)       
      90.2(4)  92.8(4)  90.1(4)   
      V = 975(8) 
    unit cell:
       6.60(3)  7.95(4) 18.60(8)       
      90.0     92.4(5)  90.0     
      V = 975(7) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:38 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: 602 peaks in the peak location table
602 peak locations are merged to 146 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 146 unindexed peaks to the CrysAlis peak table (146 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
202 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 1726739078!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 202(sub) 202(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08511
Make unit cell: 0.03999
Primitive unit cell refinement
UB fit with 54 obs out of 202 (total:202,skipped:0) (26.73%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000013    0.000011    0.000004 )
       0.003954    0.000089   -0.000502   (  0.000020    0.000017    0.000006 )
      -0.000263    0.000519    0.002246   (  0.000026    0.000022    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(3)  7.92(3) 10.54(6)       
      68.2(5)  74.4(5)  90.2(4)  
      V = 486(4) 
   No constraint
   UB - matrix:
      -0.000286   -0.002705   -0.000698   (  0.000012    0.000011    0.000004 )
      -0.003711   -0.000154    0.000250   (  0.000016    0.000014    0.000005 )
      -0.000881    0.001655   -0.001115   (  0.000014    0.000013    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000286   -0.002705   -0.000698   (  0.000012    0.000011    0.000004 )
      -0.003711   -0.000154    0.000250   (  0.000016    0.000014    0.000005 )
      -0.000881    0.001655   -0.001115   (  0.000014    0.000013    0.000005 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 50 obs out of 202 (total:202,skipped:0) (24.75%)
    unit cell:
       6.57(3)  7.91(3) 18.76(7)       
      90.1(3)  92.8(3)  89.5(3)  
      V = 973(6) 
    unit cell:
       6.61(2)  7.86(2) 18.75(6)       
      90.0     93.3(4)  90.0     
      V = 973(6) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739078!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 53(sub) 67(all), mI(41, 2)    6.53    7.99   18.50  89.66  91.61  90.49 pr:    482.55, r:     965.09
UM TTTSOLUTION  2:   2 46(sub) 69(all), aP(31, 0)   10.25   10.51   15.38  87.71  81.24  62.61 pr:   1453.44, r:    1453.44
Peak table: 146(sub) 146(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.53     7.99    18.50    89.66    91.61    90.49 prim:    482.55, red:     965.09
UM TTTSOLUTION  1:   3 60(sub) 72(all), mI(41, 2)    6.60    7.91   18.70  89.72  92.93  89.97 pr:    487.53, r:     975.06
UM TTTSOLUTION  2:   4 57(sub) 70(all), mP(33, 1)    6.59    7.91   18.67  90.06  92.68  89.85 pr:    971.78, r:     971.78
UM TTTSOLUTION  3:   5 46(sub) 69(all), aP(31, 0)   10.25   10.51   15.38  87.71  81.24  62.61 pr:   1453.44, r:    1453.44
UM TTTSOLUTION  4:   6 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  5:   7 46(sub) 47(all), aP(44, 0)    6.58   20.34   21.87  91.91  97.20  92.53 pr:   2899.97, r:    2899.97
Peak table: 146(sub) 146(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.60     7.91    18.70    89.72    92.93    89.97 prim:    487.53, red:     975.06
UM TTTSOLUTION  1:   8 60(sub) 72(all), mI(41, 2)    6.60    7.91   18.70  89.72  92.93  89.97 pr:    487.53, r:     975.06
UM TTTSOLUTION  2:   9 57(sub) 70(all), mP(33, 1)    6.59    7.91   18.67  90.06  92.68  89.85 pr:    971.78, r:     971.78
UM TTTSOLUTION  3:  10 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  11 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  12 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  13 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.60     7.91    18.70    89.72    92.93    89.97 prim:    487.53, red:     975.06
UM TTTSOLUTION  1:  14 60(sub) 72(all), mI(41, 2)    6.60    7.91   18.70  89.72  92.93  89.97 pr:    487.53, r:     975.06
UM TTTSOLUTION  2:  15 57(sub) 70(all), mP(33, 1)    6.59    7.91   18.67  90.06  92.68  89.85 pr:    971.78, r:     971.78
UM TTTSOLUTION  3:  16 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  17 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  18 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  19 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.60     7.91    18.70    89.72    92.93    89.97 prim:    487.53, red:     975.06
UM TTTSOLUTION  1:  20 60(sub) 72(all), mI(41, 2)    6.60    7.91   18.70  89.72  92.93  89.97 pr:    487.53, r:     975.06
UM TTTSOLUTION  2:  21 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  3:  22 55(sub) 63(all), mI(39, 2)   13.15    7.82   19.68  89.35 106.11  90.79 pr:    972.23, r:    1944.45
UM TTTSOLUTION  4:  23 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  24 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  25 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.60     7.91    18.70    89.72    92.93    89.97 prim:    487.53, red:     975.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 60(sub) 72(all), mI(41, 2)    6.60    7.91   18.70  89.72  92.93  89.97 pr:    487.53, r:     975.06
UM TTTSOLUTION  2:  27 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  3:  28 55(sub) 63(all), mI(39, 2)   13.15    7.82   19.68  89.35 106.11  90.79 pr:    972.23, r:    1944.45
UM TTTSOLUTION  4:  29 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  30 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  31 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.60     7.91    18.70    89.72    92.93    89.97 prim:    487.53, red:     975.06
UM TTTSOLUTION  1:  32 60(sub) 72(all), mI(41, 2)    6.60    7.91   18.70  89.72  92.93  89.97 pr:    487.53, r:     975.06
UM TTTSOLUTION  2:  33 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  3:  34 55(sub) 63(all), mI(39, 2)   13.15    7.82   19.68  89.35 106.11  90.79 pr:    972.23, r:    1944.45
UM TTTSOLUTION  4:  35 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  36 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  37 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.60     7.91    18.70    89.72    92.93    89.97 prim:    487.53, red:     975.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 55(sub) 66(all), oI(42, 4)    6.50    8.00   18.40  89.95  90.98  90.41 pr:    478.63, r:     957.25
UM TTTSOLUTION  2:  39 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  3:  40 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  4:  41 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  42 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  43 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    55 indexed, Niggli oI(42, 4):     6.50     8.00    18.40    89.95    90.98    90.41 prim:    478.63, red:     957.25
UM TTTSOLUTION  1:  44 55(sub) 66(all), oI(42, 4)    6.50    8.00   18.40  89.95  90.98  90.41 pr:    478.63, r:     957.25
UM TTTSOLUTION  2:  45 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  3:  46 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  4:  47 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  48 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  49 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    55 indexed, Niggli oI(42, 4):     6.50     8.00    18.40    89.95    90.98    90.41 prim:    478.63, red:     957.25
UM TTTSOLUTION  1:  50 61(sub) 69(all), oI(42, 4)    6.47    8.08   18.44  90.28  90.91  89.90 pr:    481.82, r:     963.64
UM TTTSOLUTION  2:  51 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  3:  52 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  53 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  54 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  55 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    61 indexed, Niggli oI(42, 4):     6.47     8.08    18.44    90.28    90.91    89.90 prim:    481.82, red:     963.64
UM TTTSOLUTION  1:  56 61(sub) 69(all), oI(42, 4)    6.47    8.08   18.44  90.28  90.91  89.90 pr:    481.82, r:     963.64
UM TTTSOLUTION  2:  57 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  3:  58 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  59 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  60 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  61 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    61 indexed, Niggli oI(42, 4):     6.47     8.08    18.44    90.28    90.91    89.90 prim:    481.82, red:     963.64
UM TTTSOLUTION  1:  62 61(sub) 69(all), oI(42, 4)    6.47    8.08   18.44  90.28  90.91  89.90 pr:    481.82, r:     963.64
UM TTTSOLUTION  2:  63 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  3:  64 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  65 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  66 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  67 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    61 indexed, Niggli oI(42, 4):     6.47     8.08    18.44    90.28    90.91    89.90 prim:    481.82, red:     963.64
UM TTTSOLUTION  1:  68 61(sub) 69(all), oI(42, 4)    6.47    8.08   18.44  90.28  90.91  89.90 pr:    481.82, r:     963.64
UM TTTSOLUTION  2:  69 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  3:  70 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  71 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  72 49(sub) 61(all), aP(44, 0)    6.58   10.49   29.35  92.19  95.70 105.58 pr:   1938.02, r:    1938.02
UM TTTSOLUTION  6:  73 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    61 indexed, Niggli oI(42, 4):     6.47     8.08    18.44    90.28    90.91    89.90 prim:    481.82, red:     963.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  74 61(sub) 69(all), oI(42, 4)    6.47    8.08   18.44  90.28  90.91  89.90 pr:    481.82, r:     963.64
UM TTTSOLUTION  2:  75 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  3:  76 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  77 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  78 61(sub) 61(all), mC(14, 2)   13.30   15.85   19.37  90.86 108.31  89.59 pr:   1937.83, r:    3875.67
UM TTTSOLUTION  6:  79 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    61 indexed, Niggli oI(42, 4):     6.47     8.08    18.44    90.28    90.91    89.90 prim:    481.82, red:     963.64
UM TTTSOLUTION  1:  80 61(sub) 69(all), oI(42, 4)    6.47    8.08   18.44  90.28  90.91  89.90 pr:    481.82, r:     963.64
UM TTTSOLUTION  2:  81 61(sub) 67(all), oP(32, 3)    6.54    8.00   18.32  90.61  90.95  90.32 pr:    958.35, r:     958.35
UM TTTSOLUTION  3:  82 59(sub) 67(all), mP(35, 1)   19.53    7.90   19.76  89.70 106.92  90.06 pr:   2915.47, r:    2915.47
UM TTTSOLUTION  4:  83 59(sub) 63(all), mI(27, 2)   19.75    7.94   18.47  90.49  92.09  90.09 pr:   1447.45, r:    2894.90
UM TTTSOLUTION  5:  84 61(sub) 61(all), mC(14, 2)   13.30   15.85   19.37  90.86 108.31  89.59 pr:   1937.83, r:    3875.67
UM TTTSOLUTION  6:  85 59(sub) 56(all), mC(39, 2)   26.53    7.95   23.20  90.00  97.30  89.76 pr:   2426.46, r:    4852.92
Peak table: 146(sub) 146(all)
Best cell:    61 indexed, Niggli oI(42, 4):     6.47     8.08    18.44    90.28    90.91    89.90 prim:    481.82, red:     963.64
Make subset: 0.00001
Make T-vectors: 0.01288
Make unit cell: 0.18549
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 146 (total:146,skipped:0) (49.32%)
   UB - matrix:
      -0.000343   -0.003353    0.001361   (  0.000012    0.000011    0.000004 )
       0.004061    0.000182   -0.000552   (  0.000016    0.000014    0.000005 )
      -0.000362    0.000436    0.002292   (  0.000014    0.000013    0.000005 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
UB fit with 72 obs out of 146 (total:146,skipped:0) (49.32%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000014    0.000012    0.000006 )
       0.003954    0.000089   -0.000502   (  0.000022    0.000018    0.000010 )
      -0.000263    0.000519    0.002246   (  0.000035    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
UB fit with 72 obs out of 146 (total:146,skipped:0) (49.32%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000014    0.000012    0.000006 )
       0.003954    0.000089   -0.000502   (  0.000022    0.000018    0.000010 )
      -0.000263    0.000519    0.002246   (  0.000035    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 72 obs out of 146 (total:146,skipped:0) (49.32%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000014    0.000012    0.000006 )
       0.003954    0.000089   -0.000502   (  0.000022    0.000018    0.000010 )
      -0.000263    0.000519    0.002246   (  0.000035    0.000030    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(4)  7.92(4) 10.53(9)       
      68.0(6)  74.3(6)  90.0(4)  
      V = 488(5) 
   No constraint
   UB - matrix:
      -0.000281   -0.002718   -0.000698   (  0.000013    0.000011    0.000004 )
      -0.003685   -0.000177    0.000246   (  0.000020    0.000017    0.000006 )
      -0.000855    0.001637   -0.001125   (  0.000026    0.000022    0.000007 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000281   -0.002718   -0.000698   (  0.000013    0.000011    0.000004 )
      -0.003685   -0.000177    0.000246   (  0.000020    0.000017    0.000006 )
      -0.000855    0.001637   -0.001125   (  0.000026    0.000022    0.000007 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 70 obs out of 146 (total:146,skipped:0) (47.95%)
    unit cell:
       6.62(4)  7.90(3) 18.66(10)       
      90.2(4)  92.8(4)  90.1(4)   
      V = 975(8) 
    unit cell:
       6.60(3)  7.95(4) 18.60(8)       
      90.0     92.4(5)  90.0     
      V = 975(7) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:39 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: 619 peaks in the peak location table
619 peak locations are merged to 151 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 151 unindexed peaks to the CrysAlis peak table (151 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:39 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739079!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08593
Make unit cell: 0.04291
Primitive unit cell refinement
UB fit with 60 obs out of 210 (total:210,skipped:0) (28.57%)
   UB - matrix:
      -0.000395   -0.003399    0.001387   (  0.000013    0.000011    0.000004 )
       0.003954    0.000089   -0.000502   (  0.000020    0.000017    0.000006 )
      -0.000263    0.000519    0.002246   (  0.000026    0.000022    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(4)  7.92(3) 10.53(7)       
      68.3(5)  74.2(5)  90.2(4)  
      V = 484(4) 
   No constraint
   UB - matrix:
      -0.000305   -0.002698   -0.000692   (  0.000013    0.000011    0.000004 )
      -0.003735   -0.000143    0.000258   (  0.000018    0.000016    0.000006 )
      -0.000875    0.001655   -0.001119   (  0.000016    0.000013    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000305   -0.002698   -0.000692   (  0.000013    0.000011    0.000004 )
      -0.003735   -0.000143    0.000258   (  0.000018    0.000016    0.000006 )
      -0.000875    0.001655   -0.001119   (  0.000016    0.000013    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 210 (total:210,skipped:0) (24.76%)
    unit cell:
       6.53(3)  7.92(3) 18.74(7)       
      89.7(3)  92.5(3)  89.6(3)  
      V = 969(7) 
    unit cell:
       6.54(3)  7.97(3) 18.60(8)       
      90.0     91.8(5)  90.0     
      V = 969(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739079!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:   2 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  3:   3 59(sub) 74(all), mP(33, 1)    6.58    7.92   18.63  90.01  92.56  90.08 pr:    969.94, r:     969.94
UM TTTSOLUTION  4:   4 54(sub) 69(all), aP(44, 0)   10.48   15.38   25.53  94.11  97.16 107.09 pr:   3874.74, r:    3874.74
UM TTTSOLUTION  5:   5 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  6:   6 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
UM TTTSOLUTION  7:   7 52(sub) 58(all), aP(31, 0)   10.49   27.70   30.69  81.33  87.37  81.44 pr:   8714.93, r:    8714.93
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTTSOLUTION  1:   8 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:   9 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  3:  10 59(sub) 74(all), mP(33, 1)    6.58    7.92   18.63  90.01  92.56  90.08 pr:    969.94, r:     969.94
UM TTTSOLUTION  4:  11 54(sub) 69(all), aP(44, 0)   10.48   15.38   25.53  94.11  97.16 107.09 pr:   3874.74, r:    3874.74
UM TTTSOLUTION  5:  12 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  6:  13 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
UM TTTSOLUTION  7:  14 51(sub) 59(all), aP(31, 0)   10.49   30.72   33.09  89.21  84.51  87.34 pr:  10600.72, r:   10600.72
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTTSOLUTION  1:  15 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  16 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  17 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  18 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  19 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  20 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  21 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTTSOLUTION  1:  22 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  23 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  24 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  25 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  26 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  27 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  28 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  30 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  31 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  32 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  33 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  34 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  35 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTTSOLUTION  1:  36 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  37 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  38 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  39 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  40 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  41 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  42 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  44 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  45 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  46 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  47 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  48 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  49 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTTSOLUTION  1:  50 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  51 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  52 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  53 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  54 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  55 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  56 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 61(sub) 71(all), mI(41, 2)    6.56    7.92   18.64  89.69  92.49  89.92 pr:    484.03, r:     968.06
UM TTTSOLUTION  2:  58 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  59 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  60 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  61 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  6:  62 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  7:  63 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
Peak table: 151(sub) 151(all)
Best cell:    61 indexed, Niggli mI(41, 2):     6.56     7.92    18.64    89.69    92.49    89.92 prim:    484.03, red:     968.06
UM TTTSOLUTION  1:  64 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  2:  65 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  66 52(sub) 74(all), aP(44, 0)   10.81   13.85   17.11  90.30 101.70 103.96 pr:   2428.95, r:    2428.95
UM TTTSOLUTION  4:  67 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  68 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  6:  69 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
UM TTTSOLUTION  7:  70 57(sub) 64(all), oI(42, 4)    6.48    7.97   18.40  90.34  90.87  89.65 pr:    474.87, r:     949.74
Peak table: 151(sub) 151(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.52     7.97    18.54    89.76    91.70    90.25 prim:    963.67, red:     963.67
UM TTTSOLUTION  1:  71 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  2:  72 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  73 60(sub) 72(all), mP(34, 1)   10.31   25.22   10.50  90.84 117.92  90.85 pr:   2411.63, r:    2411.63
UM TTTSOLUTION  4:  74 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  75 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  6:  76 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
UM TTTSOLUTION  7:  77 57(sub) 64(all), oI(42, 4)    6.48    7.97   18.40  90.34  90.87  89.65 pr:    474.87, r:     949.74
Peak table: 151(sub) 151(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.52     7.97    18.54    89.76    91.70    90.25 prim:    963.67, red:     963.67
UM TTTSOLUTION  1:  78 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  2:  79 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  80 60(sub) 72(all), mP(34, 1)   10.31   25.22   10.50  90.84 117.92  90.85 pr:   2411.63, r:    2411.63
UM TTTSOLUTION  4:  81 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  82 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  6:  83 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
UM TTTSOLUTION  7:  84 57(sub) 64(all), oI(42, 4)    6.48    7.97   18.40  90.34  90.87  89.65 pr:    474.87, r:     949.74
Peak table: 151(sub) 151(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.52     7.97    18.54    89.76    91.70    90.25 prim:    963.67, red:     963.67
UM TTTSOLUTION  1:  85 68(sub) 72(all), mP(33, 1)    6.52    7.97   18.54  89.76  91.70  90.25 pr:    963.67, r:     963.67
UM TTTSOLUTION  2:  86 59(sub) 72(all), mC(10, 2)   26.42   15.78   18.62  89.45  92.52  90.01 pr:   3878.74, r:    7757.48
UM TTTSOLUTION  3:  87 60(sub) 72(all), mP(34, 1)   10.31   25.22   10.50  90.84 117.92  90.85 pr:   2411.63, r:    2411.63
UM TTTSOLUTION  4:  88 59(sub) 72(all), aP(44, 0)   10.50   15.38   19.69  91.62 105.13 107.34 pr:   2909.74, r:    2909.74
UM TTTSOLUTION  5:  89 53(sub) 66(all), mC(27, 2)   19.51    7.92   19.75  90.16 106.73  89.77 pr:   1460.46, r:    2920.93
UM TTTSOLUTION  6:  90 59(sub) 65(all), mC(14, 2)   13.21   15.76   19.47  90.31 106.90  89.62 pr:   1939.30, r:    3878.59
UM TTTSOLUTION  7:  91 57(sub) 64(all), oI(42, 4)    6.48    7.97   18.40  90.34  90.87  89.65 pr:    474.87, r:     949.74
Peak table: 151(sub) 151(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.52     7.97    18.54    89.76    91.70    90.25 prim:    963.67, red:     963.67
Make subset: 0.00001
Make T-vectors: 0.01189
Make unit cell: 0.18831
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 70 obs out of 151 (total:151,skipped:0) (46.36%)
   UB - matrix:
      -0.000320    0.002699    0.000687   (  0.000013    0.000011    0.000004 )
      -0.003750    0.000134   -0.000264   (  0.000018    0.000016    0.000006 )
      -0.000814   -0.001614    0.001137   (  0.000016    0.000013    0.000005 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(4)  7.95(4) 18.53(10)       
      90.2(4)  88.1(5)  89.9(4)   
      V = 966(9) 
UB fit with 70 obs out of 151 (total:151,skipped:0) (46.36%)
   UB - matrix:
      -0.000292    0.002711    0.000695   (  0.000014    0.000012    0.000004 )
      -0.003725    0.000149   -0.000257   (  0.000021    0.000018    0.000006 )
      -0.000820   -0.001615    0.001135   (  0.000026    0.000022    0.000008 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(4)  7.95(4) 18.53(10)       
      90.2(4)  88.1(5)  89.9(4)   
      V = 966(9) 
UB fit with 72 obs out of 151 (total:151,skipped:0) (47.68%)
   UB - matrix:
      -0.000285    0.002718    0.000697   (  0.000014    0.000012    0.000004 )
      -0.003717    0.000158   -0.000254   (  0.000023    0.000020    0.000007 )
      -0.000815   -0.001610    0.001136   (  0.000025    0.000022    0.000007 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.58(4)  7.94(4) 18.51(10)       
      90.3(4)  88.0(5)  89.8(4)   
      V = 966(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 70 obs out of 151 (total:151,skipped:0) (46.36%)
   UB - matrix:
      -0.000292    0.002711    0.000695   (  0.000014    0.000012    0.000004 )
      -0.003725    0.000149   -0.000257   (  0.000021    0.000018    0.000006 )
      -0.000820   -0.001615    0.001135   (  0.000026    0.000022    0.000008 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(4)  7.95(4) 18.53(10)       
      90.2(4)  88.1(5)  89.9(4)   
      V = 966(9) 
   No constraint
   UB - matrix:
      -0.000285   -0.002718   -0.000697   (  0.000014    0.000012    0.000004 )
      -0.003717   -0.000158    0.000254   (  0.000023    0.000020    0.000007 )
      -0.000815    0.001610   -0.001136   (  0.000025    0.000022    0.000007 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000285   -0.002718   -0.000697   (  0.000014    0.000012    0.000004 )
      -0.003717   -0.000158    0.000254   (  0.000023    0.000020    0.000007 )
      -0.000815    0.001610   -0.001136   (  0.000025    0.000022    0.000007 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 72 obs out of 151 (total:151,skipped:0) (47.68%)
    unit cell:
       6.58(4)  7.94(4) 18.51(10)       
      90.3(4)  92.0(5)  90.2(4)   
      V = 966(9) 
    unit cell:
       6.55(3)  7.98(5) 18.49(9)       
      90.0     91.6(6)  90.0     
      V = 966(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:39 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: 636 peaks in the peak location table
636 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 11:44:39 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739079!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08023
Make unit cell: 0.04144
Primitive unit cell refinement
UB fit with 54 obs out of 210 (total:210,skipped:0) (25.71%)
   UB - matrix:
      -0.000292    0.002711    0.000695   (  0.000014    0.000012    0.000004 )
      -0.003725    0.000149   -0.000257   (  0.000023    0.000020    0.000007 )
      -0.000820   -0.001615    0.001135   (  0.000025    0.000022    0.000007 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(5)  8.08(5) 18.43(12)       
      89.6(5)  88.7(6)  89.8(5)   
      V = 967(11) 
   No constraint
   UB - matrix:
      -0.000332   -0.002671   -0.000682   (  0.000017    0.000016    0.000006 )
      -0.003767   -0.000112    0.000270   (  0.000027    0.000025    0.000010 )
      -0.000796    0.001584   -0.001148   (  0.000026    0.000024    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000332   -0.002671   -0.000682   (  0.000017    0.000016    0.000006 )
      -0.003767   -0.000112    0.000270   (  0.000027    0.000025    0.000010 )
      -0.000796    0.001584   -0.001148   (  0.000026    0.000024    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 210 (total:210,skipped:0) (25.71%)
    unit cell:
       6.50(5)  8.08(5) 18.43(12)       
      89.6(5)  91.3(6)  90.2(5)   
      V = 967(11) 
    unit cell:
       6.52(4)  8.01(4) 18.52(9)       
      90.0     91.2(7)  90.0     
      V = 967(9) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739080!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 54(sub) 71(all), oI(42, 4)    6.49    8.08   18.35  90.25  90.79  90.40 pr:    481.28, r:     962.56
Peak table: 154(sub) 154(all)
Best cell:    54 indexed, Niggli oI(42, 4):     6.49     8.08    18.35    90.25    90.79    90.40 prim:    481.28, red:     962.56
UM TTTSOLUTION  1:   2 54(sub) 71(all), oI(42, 4)    6.49    8.08   18.35  90.25  90.79  90.40 pr:    481.28, r:     962.56
UM TTTSOLUTION  2:   3 54(sub) 62(all), aP(31, 0)    6.53   10.54   15.29  73.08  78.75  73.75 pr:    959.80, r:     959.80
Peak table: 154(sub) 154(all)
Best cell:    54 indexed, Niggli oI(42, 4):     6.49     8.08    18.35    90.25    90.79    90.40 prim:    481.28, red:     962.56
UM TTTSOLUTION  1:   4 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  2:   5 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    67 indexed, Niggli oI(42, 4):     6.50     8.05    18.41    89.80    90.90    90.87 prim:    481.80, red:     963.61
UM TTTSOLUTION  1:   6 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  2:   7 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    67 indexed, Niggli oI(42, 4):     6.50     8.05    18.41    89.80    90.90    90.87 prim:    481.80, red:     963.61
UM TTTSOLUTION  1:   8 51(sub) 77(all), aP(31, 0)   10.34   10.52   14.21  74.58  76.28  83.46 pr:   1444.09, r:    1444.09
UM TTTSOLUTION  2:   9 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  10 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    51 indexed, Niggli aP(31, 0):    10.34    10.52    14.21    74.58    76.28    83.46 prim:   1444.09, red:    1444.09
UM TTTSOLUTION  1:  11 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  12 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  13 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTTSOLUTION  1:  14 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  15 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  16 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTTSOLUTION  1:  17 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  18 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  19 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTTSOLUTION  1:  20 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  21 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  22 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  24 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  25 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTTSOLUTION  1:  26 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  27 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  28 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  30 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  31 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTTSOLUTION  1:  32 59(sub) 76(all), aP(31, 0)    6.59   10.49   21.95  85.74  81.92  74.06 pr:   1442.41, r:    1442.41
UM TTTSOLUTION  2:  33 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  34 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.59    10.49    21.95    85.74    81.92    74.06 prim:   1442.41, red:    1442.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 65(sub) 77(all), aP(31, 0)   10.29   10.54   14.43  74.05  75.85  83.33 pr:   1456.14, r:    1456.14
UM TTTSOLUTION  2:  36 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  37 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.29    10.54    14.43    74.05    75.85    83.33 prim:   1456.14, red:    1456.14
UM TTTSOLUTION  1:  38 65(sub) 77(all), aP(31, 0)   10.29   10.54   14.43  74.05  75.85  83.33 pr:   1456.14, r:    1456.14
UM TTTSOLUTION  2:  39 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  40 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.29    10.54    14.43    74.05    75.85    83.33 prim:   1456.14, red:    1456.14
UM TTTSOLUTION  1:  41 65(sub) 77(all), aP(31, 0)   10.29   10.54   14.43  74.05  75.85  83.33 pr:   1456.14, r:    1456.14
UM TTTSOLUTION  2:  42 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  43 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.29    10.54    14.43    74.05    75.85    83.33 prim:   1456.14, red:    1456.14
UM TTTSOLUTION  1:  44 65(sub) 77(all), aP(31, 0)   10.29   10.54   14.43  74.05  75.85  83.33 pr:   1456.14, r:    1456.14
UM TTTSOLUTION  2:  45 67(sub) 66(all), oI(42, 4)    6.50    8.05   18.41  89.80  90.90  90.87 pr:    481.80, r:     963.61
UM TTTSOLUTION  3:  46 56(sub) 61(all), mC(39, 2)   19.42    8.05   12.97  89.21 108.60  89.86 pr:    959.81, r:    1919.63
Peak table: 154(sub) 154(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.29    10.54    14.43    74.05    75.85    83.33 prim:   1456.14, red:    1456.14
Make subset: 0.00002
Make T-vectors: 0.02108
Make unit cell: 0.21606
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 77 obs out of 154 (total:154,skipped:0) (50.00%)
   UB - matrix:
       0.001475    0.001926   -0.000540   (  0.000017    0.000016    0.000006 )
      -0.001049    0.000953   -0.001459   (  0.000027    0.000025    0.000010 )
      -0.001754    0.001237    0.001012   (  0.000026    0.000024    0.000009 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.54(4) 14.43(6)       
      74.0(3)  75.8(3)  83.4(3)  
      V = 1458(10) 
UB fit with 77 obs out of 154 (total:154,skipped:0) (50.00%)
   UB - matrix:
       0.001475    0.001927   -0.000540   (  0.000008    0.000004    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000010    0.000005    0.000004 )
      -0.001752    0.001238    0.001012   (  0.000020    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.54(4) 14.43(6)       
      74.0(3)  75.8(3)  83.4(3)  
      V = 1458(10) 
UB fit with 77 obs out of 154 (total:154,skipped:0) (50.00%)
   UB - matrix:
       0.001475    0.001927   -0.000540   (  0.000008    0.000004    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000010    0.000005    0.000004 )
      -0.001752    0.001238    0.001012   (  0.000020    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.54(4) 14.43(6)       
      74.0(3)  75.8(3)  83.4(3)  
      V = 1458(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 77 obs out of 154 (total:154,skipped:0) (50.00%)
   UB - matrix:
       0.001475    0.001927   -0.000540   (  0.000008    0.000004    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000010    0.000005    0.000004 )
      -0.001752    0.001238    0.001012   (  0.000020    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.30(4) 10.54(4) 14.43(6)       
      74.0(3)  75.8(3)  83.4(3)  
      V = 1458(10) 
   UB - matrix:
       0.001475    0.001927   -0.000540   (  0.000008    0.000004    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000010    0.000005    0.000004 )
      -0.001752    0.001238    0.001012   (  0.000020    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 77 obs out of 154 (total:154,skipped:0) (50.00%)
    unit cell:
      10.30(4) 10.54(4) 14.43(6)       
      74.0(3)  75.8(3)  83.4(3)  
      V = 1458(10) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:40 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: 644 peaks in the peak location table
644 peak locations are merged to 157 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 157 unindexed peaks to the CrysAlis peak table (157 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:40 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739080!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 212(sub) 212(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.09186
Make unit cell: 0.06647
Primitive unit cell refinement
UB fit with 54 obs out of 212 (total:212,skipped:0) (25.47%)
   UB - matrix:
       0.001480    0.001932   -0.000536   (  0.000009    0.000005    0.000004 )
      -0.001054    0.000950   -0.001461   (  0.000007    0.000003    0.000003 )
      -0.001771    0.001232    0.001007   (  0.000011    0.000005    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.21(3) 10.54(3) 14.44(3)       
      74.0(2)  76.0(2)  83.4(2)  
      V = 1447(7) 
   UB - matrix:
       0.001480    0.001932   -0.000536   (  0.000009    0.000005    0.000004 )
      -0.001054    0.000950   -0.001461   (  0.000007    0.000003    0.000003 )
      -0.001771    0.001232    0.001007   (  0.000011    0.000005    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 212 (total:212,skipped:0) (25.47%)
    unit cell:
      10.21(3) 10.54(3) 14.44(3)       
      74.0(2)  76.0(2)  83.4(2)  
      V = 1447(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739080!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 61(sub) 79(all), aP(31, 0)   10.30   10.77   13.82  76.17  77.56  85.73 pr:   1453.18, r:    1453.18
UM TTTSOLUTION  2:   2 69(sub) 73(all), mI(41, 2)    6.54    7.96   18.55  89.50  92.07  90.05 pr:    482.30, r:     964.60
UM TTTSOLUTION  3:   3 60(sub) 70(all), mP(33, 1)    6.56    8.00   18.44  89.87  91.83  90.68 pr:    967.43, r:     967.43
UM TTTSOLUTION  4:   4 63(sub) 69(all), aP(44, 0)    6.55   10.48   29.47  92.40  95.66 105.90 pr:   1931.91, r:    1931.91
Peak table: 157(sub) 157(all)
Best cell:    61 indexed, Niggli aP(31, 0):    10.30    10.77    13.82    76.17    77.56    85.73 prim:   1453.18, red:    1453.18
UM TTTSOLUTION  1:   5 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:   6 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  3:   7 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  4:   8 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  5:   9 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
UM TTTSOLUTION  6:  10 61(sub) 74(all), aP(31, 0)   10.84   15.33   15.38  76.01  83.81  79.46 pr:   2432.11, r:    2432.11
UM TTTSOLUTION  7:  11 69(sub) 73(all), mI(41, 2)    6.54    7.96   18.55  89.50  92.07  90.05 pr:    482.30, r:     964.60
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTTSOLUTION  1:  12 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  13 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  14 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  15 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  16 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  17 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
UM TTTSOLUTION  7:  18 61(sub) 74(all), aP(31, 0)   10.84   15.33   15.38  76.01  83.81  79.46 pr:   2432.11, r:    2432.11
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTTSOLUTION  1:  19 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  20 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  21 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  22 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  23 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  24 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  25 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTTSOLUTION  1:  26 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  27 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  28 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  29 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  30 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  31 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  32 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  34 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  35 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  36 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  37 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  38 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  39 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTTSOLUTION  1:  40 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  41 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  42 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  43 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  44 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  45 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  46 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  48 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  49 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  50 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  51 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  52 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  53 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTTSOLUTION  1:  54 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  55 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  56 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  57 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  58 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  59 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  60 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  62 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  63 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  64 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  65 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  66 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  67 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
UM TTTSOLUTION  1:  68 69(sub) 80(all), aP(31, 0)   10.23   10.55   14.46  73.88  75.52  83.16 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  2:  69 63(sub) 80(all), aP(44, 0)   10.57   14.49   15.24 118.20  92.18 106.21 pr:   1935.38, r:    1935.38
UM TTTSOLUTION  3:  70 65(sub) 79(all), aP(44, 0)   13.77   15.39   33.37  90.02  95.94 115.99 pr:   6314.90, r:    6314.90
UM TTTSOLUTION  4:  71 67(sub) 78(all), aP(44, 0)   13.80   15.36   24.15  93.25 104.89 116.06 pr:   4356.83, r:    4356.83
UM TTTSOLUTION  5:  72 62(sub) 77(all), aP(31, 0)   13.79   15.36   18.27  81.51  77.32  63.94 pr:   3387.55, r:    3387.55
UM TTTSOLUTION  6:  73 68(sub) 76(all), mI(41, 2)    6.54    7.94   18.61  89.83  92.11  89.96 pr:    482.81, r:     965.61
UM TTTSOLUTION  7:  74 65(sub) 76(all), mC(10, 2)   26.31   15.80   18.76  90.03  92.87  90.23 pr:   3892.26, r:    7784.51
Peak table: 157(sub) 157(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.23    10.55    14.46    73.88    75.52    83.16 prim:   1450.48, red:    1450.48
Make subset: 0.00001
Make T-vectors: 0.01097
Make unit cell: 0.15621
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 80 obs out of 157 (total:157,skipped:0) (50.96%)
   UB - matrix:
       0.001478    0.001928   -0.000541   (  0.000009    0.000004    0.000003 )
      -0.001043    0.000954   -0.001458   (  0.000009    0.000004    0.000003 )
      -0.001766    0.001234    0.001008   (  0.000019    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.26(4) 10.55(4) 14.47(5)       
      73.9(3)  75.6(3)  83.3(3)  
      V = 1456(9) 
UB fit with 80 obs out of 157 (total:157,skipped:0) (50.96%)
   UB - matrix:
       0.001477    0.001927   -0.000539   (  0.000007    0.000003    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000009    0.000004    0.000004 )
      -0.001760    0.001235    0.001008   (  0.000018    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(4) 10.55(4) 14.46(5)       
      73.9(3)  75.8(3)  83.3(3)  
      V = 1457(9) 
UB fit with 80 obs out of 157 (total:157,skipped:0) (50.96%)
   UB - matrix:
       0.001477    0.001927   -0.000539   (  0.000007    0.000003    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000009    0.000004    0.000004 )
      -0.001760    0.001235    0.001008   (  0.000018    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(4) 10.55(4) 14.46(5)       
      73.9(3)  75.8(3)  83.3(3)  
      V = 1457(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 80 obs out of 157 (total:157,skipped:0) (50.96%)
   UB - matrix:
       0.001478    0.001928   -0.000541   (  0.000009    0.000004    0.000003 )
      -0.001043    0.000954   -0.001458   (  0.000009    0.000004    0.000003 )
      -0.001766    0.001234    0.001008   (  0.000019    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.26(4) 10.55(4) 14.47(5)       
      73.9(3)  75.6(3)  83.3(3)  
      V = 1456(9) 
   UB - matrix:
       0.001477    0.001927   -0.000539   (  0.000007    0.000003    0.000003 )
      -0.001046    0.000954   -0.001459   (  0.000009    0.000004    0.000004 )
      -0.001760    0.001235    0.001008   (  0.000018    0.000009    0.000007 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 80 obs out of 157 (total:157,skipped:0) (50.96%)
    unit cell:
      10.27(4) 10.55(4) 14.46(5)       
      73.9(3)  75.8(3)  83.3(3)  
      V = 1457(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:41 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: 650 peaks in the peak location table
650 peak locations are merged to 159 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 159 unindexed peaks to the CrysAlis peak table (159 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
216 peak differences on 87 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739081!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08765
Make unit cell: 0.04317
Primitive unit cell refinement
UB fit with 56 obs out of 216 (total:216,skipped:0) (25.93%)
   UB - matrix:
       0.001480    0.001932   -0.000537   (  0.000009    0.000005    0.000003 )
      -0.001053    0.000951   -0.001458   (  0.000008    0.000004    0.000003 )
      -0.001768    0.001234    0.001012   (  0.000012    0.000006    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.23(3) 10.53(3) 14.44(4)       
      74.1(2)  75.8(2)  83.4(2)  
      V = 1448(7) 
   UB - matrix:
       0.001480    0.001932   -0.000537   (  0.000009    0.000005    0.000003 )
      -0.001053    0.000951   -0.001458   (  0.000008    0.000004    0.000003 )
      -0.001768    0.001234    0.001012   (  0.000012    0.000006    0.000005 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 216 (total:216,skipped:0) (25.93%)
    unit cell:
      10.23(3) 10.53(3) 14.44(4)       
      74.1(2)  75.8(2)  83.4(2)  
      V = 1448(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739081!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  2:   2 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  3:   3 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  4:   4 54(sub) 70(all), aP(31, 0)    7.78   10.47   18.94  78.49  78.75  69.68 pr:   1404.76, r:    1404.76
UM TTTSOLUTION  5:   5 71(sub) 69(all), mP(33, 1)    6.56    7.94   18.58  90.51  92.21  89.79 pr:    966.28, r:     966.28
UM TTTSOLUTION  6:   6 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    50 indexed, Niggli aP(31, 0):    13.86    14.67    15.31    61.39    64.01    82.96 prim:   2442.19, red:    2442.19
UM TTTSOLUTION  1:   7 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:   8 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:   9 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  10 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  11 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  12 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTTSOLUTION  1:  13 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  14 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  15 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  16 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  17 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  18 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTTSOLUTION  1:  19 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  20 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  21 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  22 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  23 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  24 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTTSOLUTION  1:  25 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  26 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  27 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  28 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  29 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  30 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  32 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  33 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  34 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  35 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  36 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTTSOLUTION  1:  37 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  38 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  39 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  40 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  41 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  42 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  44 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  45 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  46 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  47 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  48 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTTSOLUTION  1:  49 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  50 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  51 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  52 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  53 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  54 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  56 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  57 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  58 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  59 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  60 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
UM TTTSOLUTION  1:  61 59(sub) 74(all), mC(27, 2)   19.53    7.96   19.65  89.77 107.12  89.70 pr:   1460.60, r:    2921.21
UM TTTSOLUTION  2:  62 50(sub) 77(all), aP(31, 0)   13.86   14.67   15.31  61.39  64.01  82.96 pr:   2442.19, r:    2442.19
UM TTTSOLUTION  3:  63 55(sub) 72(all), aP(44, 0)   10.47   15.55   19.52  92.32 104.48 106.84 pr:   2922.38, r:    2922.38
UM TTTSOLUTION  4:  64 68(sub) 70(all), oI(42, 4)    6.46    8.11   18.38  90.99  90.68  89.80 pr:    481.26, r:     962.52
UM TTTSOLUTION  5:  65 64(sub) 68(all), mI(39, 2)   13.06    7.94   19.50  89.69 107.63  89.95 pr:    962.89, r:    1925.78
UM TTTSOLUTION  6:  66 56(sub) 68(all), aP(44, 0)   10.25   10.49   18.16  92.71  98.19  96.27 pr:   1917.99, r:    1917.99
Peak table: 159(sub) 159(all)
Best cell:    59 indexed, Niggli mC(27, 2):    19.53     7.96    19.65    89.77   107.12    89.70 prim:   1460.60, red:    2921.21
Make subset: 0.00001
Make T-vectors: 0.01108
Make unit cell: 0.14013
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 77 obs out of 159 (total:159,skipped:0) (48.43%)
   UB - matrix:
       0.003378   -0.001255   -0.000121   (  0.000009    0.000005    0.000003 )
      -0.000108   -0.000815    0.001328   (  0.000008    0.000004    0.000003 )
      -0.000509   -0.002159   -0.000093   (  0.000012    0.000006    0.000005 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.91(3) 10.53(6) 19.69(7)       
      74.6(5)  78.2(3)  68.1(5)  
      V = 1457(10) 
UB fit with 77 obs out of 159 (total:159,skipped:0) (48.43%)
   UB - matrix:
       0.003405   -0.001255   -0.000134   (  0.000010    0.000002    0.000004 )
      -0.000096   -0.000817    0.001321   (  0.000009    0.000002    0.000003 )
      -0.000524   -0.002158   -0.000086   (  0.000027    0.000006    0.000010 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.91(3) 10.53(6) 19.69(7)       
      74.6(5)  78.2(3)  68.1(5)  
      V = 1457(10) 
UB fit with 77 obs out of 159 (total:159,skipped:0) (48.43%)
   UB - matrix:
       0.003405   -0.001255   -0.000134   (  0.000010    0.000002    0.000004 )
      -0.000096   -0.000817    0.001321   (  0.000009    0.000002    0.000003 )
      -0.000524   -0.002158   -0.000086   (  0.000027    0.000006    0.000010 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.91(3) 10.53(6) 19.69(7)       
      74.6(5)  78.2(3)  68.1(5)  
      V = 1457(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 77 obs out of 159 (total:159,skipped:0) (48.43%)
   UB - matrix:
       0.003405   -0.001255   -0.000134   (  0.000010    0.000002    0.000004 )
      -0.000096   -0.000817    0.001321   (  0.000009    0.000002    0.000003 )
      -0.000524   -0.002158   -0.000086   (  0.000027    0.000006    0.000010 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.91(3) 10.53(6) 19.69(7)       
      74.6(5)  78.2(3)  68.1(5)  
      V = 1457(10) 
   No constraint
   UB - matrix:
      -0.000697   -0.002716   -0.000138   (  0.000003    0.000009    0.000004 )
       0.000252   -0.000156    0.001321   (  0.000002    0.000007    0.000003 )
      -0.001124    0.001637   -0.000089   (  0.000007    0.000020    0.000010 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000697   -0.002716   -0.000138   (  0.000003    0.000009    0.000004 )
       0.000252   -0.000156    0.001321   (  0.000002    0.000007    0.000003 )
      -0.001124    0.001637   -0.000089   (  0.000007    0.000020    0.000010 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 159 (total:159,skipped:0) (46.54%)
    unit cell:
      19.51(10)   7.91(3) 19.74(6)       
      90.3(3)   107.2(4)  90.1(4)  
      V = 2909(20) 
    unit cell:
      19.45(10)   7.96(4) 19.71(15)       
      90.0      107.5(8)  90.0      
      V = 2909(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:41 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:41 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: 660 peaks in the peak location table
660 peak locations are merged to 163 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 163 unindexed peaks to the CrysAlis peak table (163 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:41 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739081!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10034
Make unit cell: 0.03662
Primitive unit cell refinement
UB fit with 46 obs out of 218 (total:218,skipped:0) (21.10%)
   UB - matrix:
       0.003405   -0.001255   -0.000134   (  0.000003    0.000009    0.000004 )
      -0.000096   -0.000817    0.001321   (  0.000002    0.000007    0.000003 )
      -0.000524   -0.002158   -0.000086   (  0.000007    0.000020    0.000010 )
   M - matrix:
       0.000012   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.902(19) 10.55(2)  19.72(4)       
      74.20(18)  77.97(19) 68.2(2)  
      V = 1458(6) 
   No constraint
   UB - matrix:
      -0.000694   -0.002701   -0.000132   (  0.000003    0.000009    0.000004 )
       0.000256   -0.000152    0.001327   (  0.000003    0.000007    0.000003 )
      -0.001119    0.001649   -0.000083   (  0.000005    0.000013    0.000006 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000694   -0.002701   -0.000132   (  0.000003    0.000009    0.000004 )
       0.000256   -0.000152    0.001327   (  0.000003    0.000007    0.000003 )
      -0.001119    0.001649   -0.000083   (  0.000005    0.000013    0.000006 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 218 (total:218,skipped:0) (23.85%)
    unit cell:
      19.57(7)   7.92(2) 19.65(5)       
      90.3(2)  107.0(3)  89.8(3)  
      V = 2913(16) 
    unit cell:
      19.56(7)   7.98(2) 19.61(11)       
      90.0     107.8(6)  90.0      
      V = 2913(20) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739082!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  2:   2 58(sub) 80(all), aP(31, 0)   10.86   15.27   15.38  76.38  79.55  83.52 pr:   2429.08, r:    2429.08
UM TTTSOLUTION  3:   3 60(sub) 79(all), aP(31, 0)   10.29   10.51   15.34  87.44  81.42  62.07 pr:   1448.50, r:    1448.50
UM TTTSOLUTION  4:   4 70(sub) 78(all), mI(41, 2)    6.58    7.93   18.65  89.91  92.53  90.05 pr:    486.02, r:     972.03
UM TTTSOLUTION  5:   5 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  6:   6 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
UM TTTSOLUTION  7:   7 64(sub) 74(all), mC(39, 2)   19.48    7.94   13.20  90.08 107.20  89.70 pr:    975.91, r:    1951.81
Peak table: 163(sub) 163(all)
Best cell:    69 indexed, Niggli aP(44, 0):    10.52    14.42    15.34   117.92    92.32   105.77 prim:   1940.89, red:    1940.89
UM TTTSOLUTION  1:   8 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  2:   9 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  10 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  11 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  5:  12 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  6:  13 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
UM TTTSOLUTION  7:  14 64(sub) 74(all), mC(39, 2)   19.48    7.94   13.20  90.08 107.20  89.70 pr:    975.91, r:    1951.81
Peak table: 163(sub) 163(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.28    10.53    14.42    74.10    75.86    83.44 prim:   1455.07, red:    1455.07
UM TTTSOLUTION  1:  15 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  16 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  17 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  18 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  19 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  20 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  21 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTTSOLUTION  1:  22 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  23 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  24 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  25 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  26 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  27 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  28 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTTSOLUTION  1:  29 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  30 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  31 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  32 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  33 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  34 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  35 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTTSOLUTION  1:  36 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  37 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  38 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  39 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  40 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  41 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  42 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  44 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  45 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  46 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  47 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  48 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  49 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTTSOLUTION  1:  50 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  51 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  52 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  53 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  54 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  55 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  56 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  58 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  59 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  60 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  61 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  62 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  63 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTTSOLUTION  1:  64 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  65 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  66 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  67 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  68 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  69 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  70 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  72 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  73 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  74 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  75 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  76 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  77 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
UM TTTSOLUTION  1:  78 70(sub) 80(all), mI(41, 2)    6.57    7.93   18.63  89.78  92.34  90.11 pr:    484.68, r:     969.37
UM TTTSOLUTION  2:  79 69(sub) 83(all), aP(44, 0)   10.52   14.42   15.34 117.92  92.32 105.77 pr:   1940.89, r:    1940.89
UM TTTSOLUTION  3:  80 64(sub) 81(all), aP(44, 0)   14.36   15.30   23.72 106.19  92.33 117.75 pr:   4337.34, r:    4337.34
UM TTTSOLUTION  4:  81 69(sub) 83(all), aP(31, 0)   10.28   10.53   14.42  74.10  75.86  83.44 pr:   1455.07, r:    1455.07
UM TTTSOLUTION  5:  82 70(sub) 79(all), aP(31, 0)   13.86   14.48   15.32  61.83  64.33  82.75 pr:   2430.52, r:    2430.52
UM TTTSOLUTION  6:  83 67(sub) 78(all), aP(44, 0)   14.48   15.32   15.40 101.03  92.89 118.17 pr:   2916.40, r:    2916.40
UM TTTSOLUTION  7:  84 67(sub) 77(all), aP(44, 0)   10.54   18.27   20.58  98.03  96.66  93.04 pr:   3886.43, r:    3886.43
Peak table: 163(sub) 163(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.57     7.93    18.63    89.78    92.34    90.11 prim:    484.68, red:     969.37
Make subset: 0.00001
Make T-vectors: 0.01353
Make unit cell: 0.19328
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 83 obs out of 163 (total:163,skipped:0) (50.92%)
   UB - matrix:
      -0.000388   -0.003398    0.001383   (  0.000003    0.000009    0.000004 )
       0.003973    0.000100   -0.000510   (  0.000003    0.000007    0.000003 )
      -0.000289    0.000507    0.002259   (  0.000005    0.000013    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(3)  7.91(3) 10.53(7)       
      68.1(5)  74.3(5)  90.2(4)  
      V = 485(4) 
UB fit with 83 obs out of 163 (total:163,skipped:0) (50.92%)
   UB - matrix:
      -0.000393   -0.003400    0.001385   (  0.000011    0.000010    0.000005 )
       0.003971    0.000100   -0.000509   (  0.000019    0.000017    0.000009 )
      -0.000259    0.000523    0.002245   (  0.000027    0.000025    0.000013 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(3)  7.91(3) 10.53(7)       
      68.1(5)  74.3(5)  90.2(4)  
      V = 485(4) 
UB fit with 83 obs out of 163 (total:163,skipped:0) (50.92%)
   UB - matrix:
      -0.000393   -0.003400    0.001385   (  0.000011    0.000010    0.000005 )
       0.003971    0.000100   -0.000509   (  0.000019    0.000017    0.000009 )
      -0.000259    0.000523    0.002245   (  0.000027    0.000025    0.000013 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(3)  7.91(3) 10.53(7)       
      68.1(5)  74.3(5)  90.2(4)  
      V = 485(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 83 obs out of 163 (total:163,skipped:0) (50.92%)
   UB - matrix:
      -0.000393   -0.003400    0.001385   (  0.000011    0.000010    0.000005 )
       0.003971    0.000100   -0.000509   (  0.000019    0.000017    0.000009 )
      -0.000259    0.000523    0.002245   (  0.000027    0.000025    0.000013 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(3)  7.91(3) 10.53(7)       
      68.1(5)  74.3(5)  90.2(4)  
      V = 485(4) 
   No constraint
   UB - matrix:
      -0.000286   -0.002715   -0.000697   (  0.000009    0.000008    0.000003 )
      -0.003695   -0.000170    0.000248   (  0.000014    0.000013    0.000005 )
      -0.000872    0.001654   -0.001121   (  0.000020    0.000018    0.000006 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000286   -0.002715   -0.000697   (  0.000009    0.000008    0.000003 )
      -0.003695   -0.000170    0.000248   (  0.000014    0.000013    0.000005 )
      -0.000872    0.001654   -0.001121   (  0.000020    0.000018    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 163 (total:163,skipped:0) (50.31%)
    unit cell:
       6.60(2)  7.88(3) 18.72(8)       
      90.0(3)  92.9(3)  89.8(3)  
      V = 973(7) 
    unit cell:
       6.59(2)  7.93(3) 18.62(7)       
      90.0     92.5(4)  90.0     
      V = 973(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:42 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: 671 peaks in the peak location table
671 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 11:44:42 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726739082!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 228(sub) 228(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.11183
Make unit cell: 0.03687
Primitive unit cell refinement
UB fit with 64 obs out of 228 (total:228,skipped:0) (28.07%)
   UB - matrix:
      -0.000393   -0.003400    0.001385   (  0.000009    0.000008    0.000003 )
       0.003971    0.000100   -0.000509   (  0.000014    0.000013    0.000005 )
      -0.000259    0.000523    0.002245   (  0.000020    0.000018    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(3)  7.89(3) 10.54(6)       
      68.4(4)  74.7(4)  90.3(3)  
      V = 486(4) 
   No constraint
   UB - matrix:
      -0.000299   -0.002701   -0.000694   (  0.000010    0.000009    0.000003 )
      -0.003723   -0.000149    0.000254   (  0.000014    0.000012    0.000004 )
      -0.000879    0.001658   -0.001116   (  0.000011    0.000010    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000299   -0.002701   -0.000694   (  0.000010    0.000009    0.000003 )
      -0.003723   -0.000149    0.000254   (  0.000014    0.000012    0.000004 )
      -0.000879    0.001658   -0.001116   (  0.000011    0.000010    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 228 (total:228,skipped:0) (22.81%)
    unit cell:
       6.55(2)  7.91(2) 18.77(5)       
      89.8(2)  92.7(3)  89.6(3)  
      V = 971(5) 
    unit cell:
       6.543(17)  7.964(19) 18.65(5)       
      90.0       91.9(3)    90.0     
      V = 971(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739082!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:   2 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:   3 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:   4 64(sub) 77(all), mP(35, 1)   13.16    7.93   18.63  90.14  92.48  89.96 pr:   1942.47, r:    1942.47
UM TTTSOLUTION  5:   5 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTTSOLUTION  1:   6 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:   7 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:   8 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:   9 64(sub) 77(all), mP(35, 1)   13.16    7.93   18.63  90.14  92.48  89.96 pr:   1942.47, r:    1942.47
UM TTTSOLUTION  5:  10 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTTSOLUTION  1:  11 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  12 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  13 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  14 64(sub) 77(all), mP(35, 1)   13.16    7.93   18.63  90.14  92.48  89.96 pr:   1942.47, r:    1942.47
UM TTTSOLUTION  5:  15 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTTSOLUTION  1:  16 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  17 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  18 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  19 64(sub) 77(all), mP(35, 1)   13.16    7.93   18.63  90.14  92.48  89.96 pr:   1942.47, r:    1942.47
UM TTTSOLUTION  5:  20 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  22 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  23 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  24 64(sub) 77(all), mP(35, 1)   13.16    7.93   18.63  90.14  92.48  89.96 pr:   1942.47, r:    1942.47
UM TTTSOLUTION  5:  25 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTTSOLUTION  1:  26 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  27 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  28 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  29 64(sub) 77(all), mP(35, 1)   13.16    7.93   18.63  90.14  92.48  89.96 pr:   1942.47, r:    1942.47
UM TTTSOLUTION  5:  30 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  32 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  33 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  34 64(sub) 81(all), aP(31, 0)   10.32   15.34   18.70  87.72  88.15  81.30 pr:   2922.75, r:    2922.75
UM TTTSOLUTION  5:  35 66(sub) 79(all), mC(14, 2)   13.18   15.78   19.52  90.18 106.81  89.84 pr:   1943.30, r:    3886.59
UM TTTSOLUTION  6:  36 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTTSOLUTION  1:  37 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  38 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  39 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  40 64(sub) 81(all), aP(31, 0)   10.32   15.34   18.70  87.72  88.15  81.30 pr:   2922.75, r:    2922.75
UM TTTSOLUTION  5:  41 66(sub) 79(all), mC(14, 2)   13.18   15.78   19.52  90.18 106.81  89.84 pr:   1943.30, r:    3886.59
UM TTTSOLUTION  6:  42 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  44 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  45 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  46 64(sub) 81(all), aP(31, 0)   10.32   15.34   18.70  87.72  88.15  81.30 pr:   2922.75, r:    2922.75
UM TTTSOLUTION  5:  47 66(sub) 79(all), mC(14, 2)   13.18   15.78   19.52  90.18 106.81  89.84 pr:   1943.30, r:    3886.59
UM TTTSOLUTION  6:  48 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
UM TTTSOLUTION  1:  49 70(sub) 85(all), mI(41, 2)    6.60    7.90   18.75  89.90  92.97  89.50 pr:    487.92, r:     975.83
UM TTTSOLUTION  2:  50 69(sub) 85(all), aP(31, 0)   10.30   10.80   13.84  75.70  77.49  86.29 pr:   1456.40, r:    1456.40
UM TTTSOLUTION  3:  51 67(sub) 82(all), aP(31, 0)   10.53   14.54   17.11  88.57  76.28  73.30 pr:   2433.64, r:    2433.64
UM TTTSOLUTION  4:  52 64(sub) 81(all), aP(31, 0)   10.32   15.34   18.70  87.72  88.15  81.30 pr:   2922.75, r:    2922.75
UM TTTSOLUTION  5:  53 66(sub) 79(all), mC(14, 2)   13.18   15.78   19.52  90.18 106.81  89.84 pr:   1943.30, r:    3886.59
UM TTTSOLUTION  6:  54 65(sub) 75(all), mC(39, 2)   19.46    7.92   13.17  90.04 106.92  89.75 pr:    971.88, r:    1943.75
Peak table: 168(sub) 168(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.60     7.90    18.75    89.90    92.97    89.50 prim:    487.92, red:     975.83
Make subset: 0.00001
Make T-vectors: 0.01222
Make unit cell: 0.14060
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 86 obs out of 168 (total:168,skipped:0) (51.19%)
   UB - matrix:
       0.000415    0.003403    0.001394   (  0.000010    0.000009    0.000003 )
      -0.003943   -0.000087   -0.000497   (  0.000014    0.000012    0.000004 )
       0.000235   -0.000543    0.002235   (  0.000011    0.000010    0.000004 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.90(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(4)  
      V = 486(4) 
UB fit with 86 obs out of 168 (total:168,skipped:0) (51.19%)
   UB - matrix:
       0.000395    0.003401    0.001386   (  0.000010    0.000009    0.000005 )
      -0.003967   -0.000097   -0.000508   (  0.000018    0.000017    0.000009 )
       0.000250   -0.000530    0.002242   (  0.000026    0.000024    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.90(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(4)  
      V = 486(4) 
UB fit with 86 obs out of 168 (total:168,skipped:0) (51.19%)
   UB - matrix:
       0.000395    0.003401    0.001386   (  0.000010    0.000009    0.000005 )
      -0.003967   -0.000097   -0.000508   (  0.000018    0.000017    0.000009 )
       0.000250   -0.000530    0.002242   (  0.000026    0.000024    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.90(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(4)  
      V = 486(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 86 obs out of 168 (total:168,skipped:0) (51.19%)
   UB - matrix:
       0.000395    0.003401    0.001386   (  0.000010    0.000009    0.000005 )
      -0.003967   -0.000097   -0.000508   (  0.000018    0.000017    0.000009 )
       0.000250   -0.000530    0.002242   (  0.000026    0.000024    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.90(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(4)  
      V = 486(4) 
   No constraint
   UB - matrix:
      -0.000286   -0.002715   -0.000697   (  0.000009    0.000008    0.000003 )
      -0.003694   -0.000171    0.000248   (  0.000014    0.000013    0.000004 )
      -0.000879    0.001658   -0.001119   (  0.000019    0.000018    0.000006 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000286   -0.002715   -0.000697   (  0.000009    0.000008    0.000003 )
      -0.003694   -0.000171    0.000248   (  0.000014    0.000013    0.000004 )
      -0.000879    0.001658   -0.001119   (  0.000019    0.000018    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 85 obs out of 168 (total:168,skipped:0) (50.60%)
    unit cell:
       6.60(2)  7.88(3) 18.74(8)       
      89.9(3)  93.0(3)  89.8(3)  
      V = 973(6) 
    unit cell:
       6.597(19)  7.93(3) 18.63(7)       
      90.0       92.6(4)  90.0     
      V = 973(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:43 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: 686 peaks in the peak location table
686 peak locations are merged to 170 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 170 unindexed peaks to the CrysAlis peak table (170 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
224 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 1726739083!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10305
Make unit cell: 0.04164
Primitive unit cell refinement
UB fit with 62 obs out of 224 (total:224,skipped:0) (27.68%)
   UB - matrix:
       0.000395    0.003401    0.001386   (  0.000009    0.000008    0.000003 )
      -0.003967   -0.000097   -0.000508   (  0.000014    0.000013    0.000004 )
       0.000250   -0.000530    0.002242   (  0.000019    0.000018    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(3)   7.93(3) 10.53(6)       
      111.8(4)  105.7(4)  90.2(3)  
      V = 485(4) 
   No constraint
   UB - matrix:
      -0.000304   -0.002699   -0.000692   (  0.000010    0.000009    0.000003 )
      -0.003727   -0.000147    0.000255   (  0.000014    0.000012    0.000004 )
      -0.000873    0.001655   -0.001118   (  0.000012    0.000011    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000304   -0.002699   -0.000692   (  0.000010    0.000009    0.000003 )
      -0.003727   -0.000147    0.000255   (  0.000014    0.000012    0.000004 )
      -0.000873    0.001655   -0.001118   (  0.000012    0.000011    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 224 (total:224,skipped:0) (24.11%)
    unit cell:
       6.54(2)  7.92(2) 18.76(6)       
      89.7(2)  92.6(3)  89.6(3)  
      V = 971(5) 
    unit cell:
       6.536(19)  7.97(2) 18.64(5)       
      90.0       91.7(3)  90.0     
      V = 971(5) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739083!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 73(sub) 85(all), aP(31, 0)   10.27   10.30   10.55  62.42  83.15  79.57 pr:    972.80, r:     972.80
UM TTTSOLUTION  2:   2 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:   3 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  4:   4 68(sub) 84(all), aP(31, 0)   10.30   10.56   20.50  83.17  79.63  62.49 pr:   1943.04, r:    1943.04
UM TTTSOLUTION  5:   5 66(sub) 83(all), aP(31, 0)   10.30   10.57   15.29  87.92  81.01  62.61 pr:   1458.68, r:    1458.68
UM TTTSOLUTION  6:   6 71(sub) 75(all), mI(41, 2)    6.55    7.90   18.61  89.35  92.25  90.28 pr:    481.56, r:     963.13
Peak table: 170(sub) 170(all)
Best cell:    73 indexed, Niggli aP(31, 0):    10.27    10.30    10.55    62.42    83.15    79.57 prim:    972.80, red:     972.80
UM TTTSOLUTION  1:   7 73(sub) 85(all), aP(31, 0)   10.27   10.30   10.55  62.42  83.15  79.57 pr:    972.80, r:     972.80
UM TTTSOLUTION  2:   8 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:   9 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  4:  10 68(sub) 84(all), aP(31, 0)   10.30   10.56   20.50  83.17  79.63  62.49 pr:   1943.04, r:    1943.04
UM TTTSOLUTION  5:  11 66(sub) 83(all), aP(31, 0)   10.30   10.57   15.29  87.92  81.01  62.61 pr:   1458.68, r:    1458.68
UM TTTSOLUTION  6:  12 71(sub) 75(all), mI(41, 2)    6.55    7.90   18.61  89.35  92.25  90.28 pr:    481.56, r:     963.13
Peak table: 170(sub) 170(all)
Best cell:    73 indexed, Niggli aP(31, 0):    10.27    10.30    10.55    62.42    83.15    79.57 prim:    972.80, red:     972.80
UM TTTSOLUTION  1:  13 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  2:  14 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  15 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  4:  16 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  5:  17 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  6:  18 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
UM TTTSOLUTION  7:  19 65(sub) 81(all), mC(39, 2)   19.50    7.94   13.16  89.98 107.12  89.83 pr:    973.66, r:    1947.32
Peak table: 170(sub) 170(all)
Best cell:    74 indexed, Niggli aP(31, 0):    10.30    10.53    14.47    73.76    75.78    83.40 prim:   1459.27, red:    1459.27
UM TTTSOLUTION  1:  20 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  21 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  22 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  23 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  24 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  25 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  26 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTTSOLUTION  1:  27 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  28 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  29 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  30 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  31 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  32 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  33 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTTSOLUTION  1:  34 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  35 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  36 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  37 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  38 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  39 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  40 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTTSOLUTION  1:  41 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  42 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  43 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  44 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  45 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  46 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  47 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  49 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  50 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  51 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  52 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  53 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  54 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTTSOLUTION  1:  55 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  56 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  57 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  58 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  59 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  60 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  61 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  63 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  64 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  65 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  66 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  67 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  68 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTTSOLUTION  1:  69 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  70 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  71 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  72 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  73 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  74 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  75 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  77 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  78 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  79 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  80 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  81 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  82 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
UM TTTSOLUTION  1:  83 78(sub) 86(all), mI(41, 2)    6.57    7.91   18.69  89.67  92.67  89.97 pr:    485.63, r:     971.25
UM TTTSOLUTION  2:  84 70(sub) 86(all), aP(31, 0)   10.32   13.84   21.59  76.16  86.34  77.63 pr:   2924.18, r:    2924.18
UM TTTSOLUTION  3:  85 74(sub) 85(all), aP(31, 0)   10.30   10.53   14.47  73.76  75.78  83.40 pr:   1459.27, r:    1459.27
UM TTTSOLUTION  4:  86 64(sub) 85(all), aP(31, 0)   10.51   14.45   17.14  88.91  76.03  74.10 pr:   2427.16, r:    2427.16
UM TTTSOLUTION  5:  87 64(sub) 85(all), aP(31, 0)   10.30   13.79   32.08  79.75  87.89  77.29 pr:   4374.90, r:    4374.90
UM TTTSOLUTION  6:  88 55(sub) 84(all), aP(31, 0)   13.83   14.64   17.09  88.21  89.79  84.09 pr:   3439.53, r:    3439.53
UM TTTSOLUTION  7:  89 67(sub) 83(all), mC(14, 2)   13.17   15.75   19.56  90.29 106.53  89.70 pr:   1944.94, r:    3889.88
Peak table: 170(sub) 170(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.57     7.91    18.69    89.67    92.67    89.97 prim:    485.63, red:     971.25
Make subset: 0.00001
Make T-vectors: 0.02128
Make unit cell: 0.24987
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 87 obs out of 170 (total:170,skipped:0) (51.18%)
   UB - matrix:
       0.000387    0.003396    0.001381   (  0.000010    0.000009    0.000003 )
      -0.003965   -0.000095   -0.000507   (  0.000014    0.000012    0.000004 )
       0.000264   -0.000522    0.002251   (  0.000012    0.000011    0.000004 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.91(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(3)  
      V = 486(4) 
UB fit with 87 obs out of 170 (total:170,skipped:0) (51.18%)
   UB - matrix:
       0.000392    0.003399    0.001384   (  0.000010    0.000010    0.000005 )
      -0.003968   -0.000098   -0.000508   (  0.000018    0.000016    0.000009 )
       0.000254   -0.000528    0.002243   (  0.000026    0.000024    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.91(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(3)  
      V = 486(4) 
UB fit with 87 obs out of 170 (total:170,skipped:0) (51.18%)
   UB - matrix:
       0.000392    0.003399    0.001384   (  0.000010    0.000010    0.000005 )
      -0.003968   -0.000098   -0.000508   (  0.000018    0.000016    0.000009 )
       0.000254   -0.000528    0.002243   (  0.000026    0.000024    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.91(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(3)  
      V = 486(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 87 obs out of 170 (total:170,skipped:0) (51.18%)
   UB - matrix:
       0.000392    0.003399    0.001384   (  0.000010    0.000010    0.000005 )
      -0.003968   -0.000098   -0.000508   (  0.000018    0.000016    0.000009 )
       0.000254   -0.000528    0.002243   (  0.000026    0.000024    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3)   7.91(3) 10.53(7)       
      111.8(5)  105.6(5)  90.2(3)  
      V = 486(4) 
   No constraint
   UB - matrix:
      -0.000288   -0.002714   -0.000696   (  0.000009    0.000008    0.000003 )
      -0.003695   -0.000171    0.000249   (  0.000014    0.000013    0.000004 )
      -0.000876    0.001657   -0.001120   (  0.000019    0.000018    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000288   -0.002714   -0.000696   (  0.000009    0.000008    0.000003 )
      -0.003695   -0.000171    0.000249   (  0.000014    0.000013    0.000004 )
      -0.000876    0.001657   -0.001120   (  0.000019    0.000018    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 86 obs out of 170 (total:170,skipped:0) (50.59%)
    unit cell:
       6.60(2)  7.88(3) 18.73(8)       
      89.9(3)  93.0(3)  89.8(3)  
      V = 973(6) 
    unit cell:
       6.596(19)  7.93(3) 18.62(6)       
      90.0       92.5(4)  90.0     
      V = 973(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:43 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: 693 peaks in the peak location table
693 peak locations are merged to 170 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 170 unindexed peaks to the CrysAlis peak table (170 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
220 peak differences on 95 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739083!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 220(sub) 220(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.12077
Make unit cell: 0.06131
Primitive unit cell refinement
UB fit with 62 obs out of 220 (total:220,skipped:0) (28.18%)
   UB - matrix:
       0.000392    0.003399    0.001384   (  0.000009    0.000008    0.000003 )
      -0.003968   -0.000098   -0.000508   (  0.000014    0.000013    0.000004 )
       0.000254   -0.000528    0.002243   (  0.000019    0.000018    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(3)   7.93(3) 10.53(6)       
      111.8(4)  105.7(4)  90.2(3)  
      V = 485(4) 
   No constraint
   UB - matrix:
      -0.000303   -0.002699   -0.000693   (  0.000010    0.000009    0.000003 )
      -0.003726   -0.000147    0.000255   (  0.000013    0.000012    0.000004 )
      -0.000874    0.001656   -0.001118   (  0.000012    0.000011    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000303   -0.002699   -0.000693   (  0.000010    0.000009    0.000003 )
      -0.003726   -0.000147    0.000255   (  0.000013    0.000012    0.000004 )
      -0.000874    0.001656   -0.001118   (  0.000012    0.000011    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 220 (total:220,skipped:0) (24.55%)
    unit cell:
       6.55(2)  7.92(2) 18.76(6)       
      89.8(2)  92.7(3)  89.6(3)  
      V = 971(5) 
    unit cell:
       6.539(18)  7.97(2) 18.64(5)       
      90.0       91.8(3)  90.0     
      V = 971(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739084!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 69(sub) 86(all), mI(41, 2)    6.57    7.87   18.81  89.84  93.09  89.59 pr:    485.99, r:     971.98
UM TTTSOLUTION  2:   2 62(sub) 86(all), aP(31, 0)   10.28   10.85   13.80  75.39  77.05  86.66 pr:   1451.56, r:    1451.56
UM TTTSOLUTION  3:   3 64(sub) 77(all), mI(39, 2)   13.14    7.85   19.62  89.45 106.59  90.45 pr:    970.69, r:    1941.37
Peak table: 170(sub) 170(all)
Best cell:    69 indexed, Niggli mI(41, 2):     6.57     7.87    18.81    89.84    93.09    89.59 prim:    485.99, red:     971.98
UM TTTSOLUTION  1:   4 64(sub) 77(all), mI(39, 2)   13.14    7.85   19.62  89.45 106.59  90.45 pr:    970.69, r:    1941.37
UM TTTSOLUTION  2:   5 59(sub) 80(all), mC(27, 2)   19.52    7.89   19.72  89.59 107.31  89.87 pr:   1448.83, r:    2897.66
UM TTTSOLUTION  3:   6 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
Peak table: 170(sub) 170(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.14     7.85    19.62    89.45   106.59    90.45 prim:    970.69, red:    1941.37
UM TTTSOLUTION  1:   7 64(sub) 77(all), mI(39, 2)   13.14    7.85   19.62  89.45 106.59  90.45 pr:    970.69, r:    1941.37
UM TTTSOLUTION  2:   8 59(sub) 80(all), mC(27, 2)   19.52    7.89   19.72  89.59 107.31  89.87 pr:   1448.83, r:    2897.66
UM TTTSOLUTION  3:   9 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
Peak table: 170(sub) 170(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.14     7.85    19.62    89.45   106.59    90.45 prim:    970.69, red:    1941.37
UM TTTSOLUTION  1:  10 64(sub) 77(all), mI(39, 2)   13.14    7.85   19.62  89.45 106.59  90.45 pr:    970.69, r:    1941.37
UM TTTSOLUTION  2:  11 59(sub) 80(all), mC(27, 2)   19.52    7.89   19.72  89.59 107.31  89.87 pr:   1448.83, r:    2897.66
UM TTTSOLUTION  3:  12 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  4:  13 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
Peak table: 170(sub) 170(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.14     7.85    19.62    89.45   106.59    90.45 prim:    970.69, red:    1941.37
UM TTTSOLUTION  1:  14 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  15 59(sub) 80(all), mC(27, 2)   19.52    7.89   19.72  89.59 107.31  89.87 pr:   1448.83, r:    2897.66
UM TTTSOLUTION  3:  16 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  4:  17 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  5:  18 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  6:  19 59(sub) 67(all), mP(35, 1)   19.44    7.85   19.77  90.53 107.52  90.11 pr:   2877.54, r:    2877.54
UM TTTSOLUTION  7:  20 58(sub) 66(all), oP(32, 3)    6.49    8.00   18.06  90.59  90.10  90.44 pr:    938.03, r:     938.03
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTTSOLUTION  1:  21 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  22 59(sub) 80(all), mC(27, 2)   19.52    7.89   19.72  89.59 107.31  89.87 pr:   1448.83, r:    2897.66
UM TTTSOLUTION  3:  23 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  4:  24 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  5:  25 59(sub) 67(all), mP(35, 1)   19.44    7.85   19.77  90.53 107.52  90.11 pr:   2877.54, r:    2877.54
UM TTTSOLUTION  6:  26 58(sub) 66(all), oP(32, 3)    6.49    8.00   18.06  90.59  90.10  90.44 pr:    938.03, r:     938.03
UM TTTSOLUTION  7:  27 61(sub) 49(all), mC(41, 2)   36.94   15.77    6.57  90.26  91.80  89.83 pr:   1911.63, r:    3823.25
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTTSOLUTION  1:  28 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  29 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  30 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  4:  31 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  5:  32 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
UM TTTSOLUTION  6:  33 59(sub) 67(all), mP(35, 1)   19.44    7.85   19.77  90.53 107.52  90.11 pr:   2877.54, r:    2877.54
UM TTTSOLUTION  7:  34 58(sub) 66(all), oP(32, 3)    6.49    8.00   18.06  90.59  90.10  90.44 pr:    938.03, r:     938.03
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTTSOLUTION  1:  35 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  36 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  37 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  4:  38 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  5:  39 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  6:  40 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
UM TTTSOLUTION  7:  41 59(sub) 67(all), mP(35, 1)   19.44    7.85   19.77  90.53 107.52  90.11 pr:   2877.54, r:    2877.54
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  43 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  44 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  4:  45 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  5:  46 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  6:  47 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  48 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTTSOLUTION  1:  49 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  50 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  51 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  4:  52 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  5:  53 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  6:  54 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  55 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  57 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  58 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  4:  59 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  5:  60 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  6:  61 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  62 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTTSOLUTION  1:  63 66(sub) 85(all), aP(31, 0)   10.52   14.35   17.13  88.70  76.03  74.32 pr:   2412.62, r:    2412.62
UM TTTSOLUTION  2:  64 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  65 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  4:  66 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  5:  67 62(sub) 76(all), mP(35, 1)   13.18    7.88   18.57  89.50  92.19  90.40 pr:   1926.98, r:    1926.98
UM TTTSOLUTION  6:  68 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  69 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    66 indexed, Niggli aP(31, 0):    10.52    14.35    17.13    88.70    76.03    74.32 prim:   2412.62, red:    2412.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  70 74(sub) 82(all), mP(35, 1)   13.16    7.90   18.73  90.17  92.85  90.11 pr:   1944.37, r:    1944.37
UM TTTSOLUTION  2:  71 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  72 69(sub) 81(all), mI(37, 2)   18.75    7.90   32.92  89.80  92.93  89.87 pr:   2434.39, r:    4868.78
UM TTTSOLUTION  4:  73 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  5:  74 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  6:  75 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  76 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    74 indexed, Niggli mP(35, 1):    13.16     7.90    18.73    90.17    92.85    90.11 prim:   1944.37, red:    1944.37
UM TTTSOLUTION  1:  77 74(sub) 82(all), mP(35, 1)   13.16    7.90   18.73  90.17  92.85  90.11 pr:   1944.37, r:    1944.37
UM TTTSOLUTION  2:  78 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  79 69(sub) 81(all), mI(37, 2)   18.75    7.90   32.92  89.80  92.93  89.87 pr:   2434.39, r:    4868.78
UM TTTSOLUTION  4:  80 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  5:  81 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  6:  82 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  83 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    74 indexed, Niggli mP(35, 1):    13.16     7.90    18.73    90.17    92.85    90.11 prim:   1944.37, red:    1944.37
UM TTTSOLUTION  1:  84 74(sub) 82(all), mP(35, 1)   13.16    7.90   18.73  90.17  92.85  90.11 pr:   1944.37, r:    1944.37
UM TTTSOLUTION  2:  85 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  86 69(sub) 81(all), mI(37, 2)   18.75    7.90   32.92  89.80  92.93  89.87 pr:   2434.39, r:    4868.78
UM TTTSOLUTION  4:  87 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  5:  88 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  6:  89 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  90 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    74 indexed, Niggli mP(35, 1):    13.16     7.90    18.73    90.17    92.85    90.11 prim:   1944.37, red:    1944.37
UM TTTSOLUTION  1:  91 74(sub) 82(all), mP(35, 1)   13.16    7.90   18.73  90.17  92.85  90.11 pr:   1944.37, r:    1944.37
UM TTTSOLUTION  2:  92 60(sub) 82(all), aP(44, 0)   10.77   15.27   21.96 109.98  90.55  96.05 pr:   3371.86, r:    3371.86
UM TTTSOLUTION  3:  93 69(sub) 81(all), mI(37, 2)   18.75    7.90   32.92  89.80  92.93  89.87 pr:   2434.39, r:    4868.78
UM TTTSOLUTION  4:  94 66(sub) 78(all), mC(39, 2)   19.62    7.88   13.16  90.32 106.51  89.60 pr:    975.49, r:    1950.99
UM TTTSOLUTION  5:  95 60(sub) 77(all), aP(44, 0)   14.36   17.10   17.70 113.95 102.61  91.41 pr:   3841.93, r:    3841.93
UM TTTSOLUTION  6:  96 66(sub) 75(all), oI(42, 4)    6.51    8.15   18.30  90.64  90.89  89.18 pr:    485.16, r:     970.31
UM TTTSOLUTION  7:  97 66(sub) 74(all), mC(27, 2)   19.47    7.93   19.70  89.94 107.75  89.77 pr:   1447.43, r:    2894.86
Peak table: 170(sub) 170(all)
Best cell:    74 indexed, Niggli mP(35, 1):    13.16     7.90    18.73    90.17    92.85    90.11 prim:   1944.37, red:    1944.37
Make subset: 0.00001
Make T-vectors: 0.02364
Make unit cell: 0.25567
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 82 obs out of 170 (total:170,skipped:0) (48.24%)
   UB - matrix:
       0.002710   -0.000149   -0.000693   (  0.000010    0.000009    0.000003 )
       0.000164   -0.001854    0.000251   (  0.000013    0.000012    0.000004 )
      -0.001651   -0.000437   -0.001121   (  0.000012    0.000011    0.000004 )
   M - matrix:
       0.000010    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.89(3) 13.17(3) 18.74(8)       
      92.9(3)  90.1(3)  90.3(2)  
      V = 1944(11) 
UB fit with 82 obs out of 170 (total:170,skipped:0) (48.24%)
   UB - matrix:
       0.002711   -0.000146   -0.000695   (  0.000008    0.000004    0.000003 )
       0.000162   -0.001852    0.000250   (  0.000006    0.000003    0.000002 )
      -0.001657   -0.000438   -0.001120   (  0.000018    0.000010    0.000006 )
   M - matrix:
       0.000010    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.89(3) 13.17(3) 18.74(8)       
      92.9(3)  90.1(3)  90.3(2)  
      V = 1944(11) 
UB fit with 82 obs out of 170 (total:170,skipped:0) (48.24%)
   UB - matrix:
       0.002711   -0.000146   -0.000695   (  0.000008    0.000004    0.000003 )
       0.000162   -0.001852    0.000250   (  0.000006    0.000003    0.000002 )
      -0.001657   -0.000438   -0.001120   (  0.000018    0.000010    0.000006 )
   M - matrix:
       0.000010    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.89(3) 13.17(3) 18.74(8)       
      92.9(3)  90.1(3)  90.3(2)  
      V = 1944(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 82 obs out of 170 (total:170,skipped:0) (48.24%)
   UB - matrix:
       0.002711   -0.000146   -0.000695   (  0.000008    0.000004    0.000003 )
       0.000162   -0.001852    0.000250   (  0.000006    0.000003    0.000002 )
      -0.001657   -0.000438   -0.001120   (  0.000018    0.000010    0.000006 )
   M - matrix:
       0.000010    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.89(3) 13.17(3) 18.74(8)       
      92.9(3)  90.1(3)  90.3(2)  
      V = 1944(11) 
   No constraint
   UB - matrix:
       0.000146   -0.002711    0.000695   (  0.000004    0.000008    0.000003 )
       0.001852   -0.000162   -0.000250   (  0.000003    0.000006    0.000002 )
       0.000438    0.001657    0.001120   (  0.000010    0.000018    0.000006 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000146   -0.002711    0.000695   (  0.000004    0.000008    0.000003 )
       0.001852   -0.000162   -0.000250   (  0.000003    0.000006    0.000002 )
       0.000438    0.001657    0.001120   (  0.000010    0.000018    0.000006 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 170 (total:170,skipped:0) (48.24%)
    unit cell:
      13.17(3)  7.89(3) 18.74(8)       
      90.1(3)  92.9(3)  90.3(2)  
      V = 1944(11) 
    unit cell:
      13.19(4)  7.93(3) 18.62(6)       
      90.0     92.5(4)  90.0     
      V = 1944(11) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:44 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: 708 peaks in the peak location table
708 peak locations are merged to 173 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 173 unindexed peaks to the CrysAlis peak table (173 with profile info)


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

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

UM TTT INFO: random number seed 1726739084!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10744
Make unit cell: 0.04227
Primitive unit cell refinement
UB fit with 52 obs out of 222 (total:222,skipped:0) (23.42%)
   UB - matrix:
       0.002711   -0.000146   -0.000695   (  0.000004    0.000008    0.000003 )
       0.000162   -0.001852    0.000250   (  0.000003    0.000006    0.000002 )
      -0.001657   -0.000438   -0.001120   (  0.000010    0.000018    0.000006 )
   M - matrix:
       0.000010    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.91(2)  13.10(2) 18.76(5)        
      92.64(19) 90.3(2)  90.28(17) 
      V = 1941(8) 
   No constraint
   UB - matrix:
       0.000151   -0.002703    0.000693   (  0.000004    0.000007    0.000003 )
       0.001862   -0.000154   -0.000255   (  0.000003    0.000006    0.000002 )
       0.000437    0.001657    0.001118   (  0.000006    0.000011    0.000004 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000151   -0.002703    0.000693   (  0.000004    0.000007    0.000003 )
       0.001862   -0.000154   -0.000255   (  0.000003    0.000006    0.000002 )
       0.000437    0.001657    0.001118   (  0.000006    0.000011    0.000004 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 222 (total:222,skipped:0) (23.42%)
    unit cell:
      13.10(2)  7.91(2)  18.76(5)        
      90.3(2)  92.64(19) 90.28(17) 
      V = 1941(8) 
    unit cell:
      13.07(3)  7.970(19) 18.64(5)       
      90.0     91.8(3)    90.0     
      V = 1941(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739085!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:   2 67(sub) 87(all), aP(31, 0)   10.29   13.78   21.79  75.55  86.67  77.13 pr:   2916.04, r:    2916.04
UM TTTSOLUTION  3:   3 63(sub) 84(all), aP(31, 0)   10.23   10.55   15.40  88.06  81.28  62.85 pr:   1460.65, r:    1460.65
UM TTTSOLUTION  4:   4 73(sub) 84(all), aP(44, 0)   10.25   10.56   18.32  93.34  97.64  96.93 pr:   1946.05, r:    1946.05
UM TTTSOLUTION  5:   5 71(sub) 82(all), mP(33, 1)    6.60    7.86   18.84  90.04  93.26  90.34 pr:    976.65, r:     976.65
UM TTTSOLUTION  6:   6 62(sub) 82(all), aP(44, 0)   10.20   13.90   18.41 102.49  97.14 101.96 pr:   2453.47, r:    2453.47
UM TTTSOLUTION  7:   7 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTTSOLUTION  1:   8 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:   9 67(sub) 87(all), aP(31, 0)   10.29   13.78   21.79  75.55  86.67  77.13 pr:   2916.04, r:    2916.04
UM TTTSOLUTION  3:  10 72(sub) 87(all), aP(31, 0)    6.57   10.52   22.04  85.53  82.12  74.20 pr:   1450.48, r:    1450.48
UM TTTSOLUTION  4:  11 73(sub) 84(all), aP(44, 0)   10.25   10.56   18.32  93.34  97.64  96.93 pr:   1946.05, r:    1946.05
UM TTTSOLUTION  5:  12 71(sub) 82(all), mP(33, 1)    6.60    7.86   18.84  90.04  93.26  90.34 pr:    976.65, r:     976.65
UM TTTSOLUTION  6:  13 62(sub) 82(all), aP(44, 0)   10.20   13.90   18.41 102.49  97.14 101.96 pr:   2453.47, r:    2453.47
UM TTTSOLUTION  7:  14 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTTSOLUTION  1:  15 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  16 73(sub) 84(all), aP(44, 0)   10.25   10.56   18.32  93.34  97.64  96.93 pr:   1946.05, r:    1946.05
UM TTTSOLUTION  3:  17 62(sub) 82(all), aP(44, 0)   10.20   13.90   18.41 102.49  97.14 101.96 pr:   2453.47, r:    2453.47
UM TTTSOLUTION  4:  18 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  5:  19 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  20 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
UM TTTSOLUTION  7:  21 65(sub) 77(all), aP(44, 0)   15.24   19.81   21.15 105.69 107.63  90.56 pr:   5829.71, r:    5829.71
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTTSOLUTION  1:  22 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  23 62(sub) 82(all), aP(44, 0)   10.20   13.90   18.41 102.49  97.14 101.96 pr:   2453.47, r:    2453.47
UM TTTSOLUTION  3:  24 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  25 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  5:  26 66(sub) 79(all), mP(35, 1)   13.13    7.85   18.96  90.09  93.12  90.70 pr:   1951.71, r:    1951.71
UM TTTSOLUTION  6:  27 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
UM TTTSOLUTION  7:  28 65(sub) 77(all), aP(44, 0)   15.24   19.81   21.15 105.69 107.63  90.56 pr:   5829.71, r:    5829.71
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  30 69(sub) 85(all), aP(44, 0)   10.24   14.46   17.82 102.86  99.95 104.15 pr:   2423.02, r:    2423.02
UM TTTSOLUTION  3:  31 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  32 72(sub) 81(all), mI(27, 2)   20.18    7.92   26.33  89.89 111.71  90.24 pr:   1955.68, r:    3911.36
UM TTTSOLUTION  5:  33 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  34 66(sub) 79(all), mP(35, 1)   19.75    7.89   20.31  90.22 111.94  89.63 pr:   2933.94, r:    2933.94
UM TTTSOLUTION  7:  35 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTTSOLUTION  1:  36 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  37 69(sub) 85(all), aP(44, 0)   10.24   14.46   17.82 102.86  99.95 104.15 pr:   2423.02, r:    2423.02
UM TTTSOLUTION  3:  38 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  39 72(sub) 81(all), mI(27, 2)   20.18    7.92   26.33  89.89 111.71  90.24 pr:   1955.68, r:    3911.36
UM TTTSOLUTION  5:  40 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  41 66(sub) 79(all), mP(35, 1)   19.75    7.89   20.31  90.22 111.94  89.63 pr:   2933.94, r:    2933.94
UM TTTSOLUTION  7:  42 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  44 69(sub) 85(all), aP(44, 0)   10.24   14.46   17.82 102.86  99.95 104.15 pr:   2423.02, r:    2423.02
UM TTTSOLUTION  3:  45 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  46 72(sub) 81(all), mI(27, 2)   20.18    7.92   26.33  89.89 111.71  90.24 pr:   1955.68, r:    3911.36
UM TTTSOLUTION  5:  47 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  48 66(sub) 79(all), mP(35, 1)   19.75    7.89   20.31  90.22 111.94  89.63 pr:   2933.94, r:    2933.94
UM TTTSOLUTION  7:  49 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTTSOLUTION  1:  50 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  51 69(sub) 85(all), aP(44, 0)   10.24   14.46   17.82 102.86  99.95 104.15 pr:   2423.02, r:    2423.02
UM TTTSOLUTION  3:  52 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  53 72(sub) 81(all), mI(27, 2)   20.18    7.92   26.33  89.89 111.71  90.24 pr:   1955.68, r:    3911.36
UM TTTSOLUTION  5:  54 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  55 66(sub) 79(all), mP(35, 1)   19.75    7.89   20.31  90.22 111.94  89.63 pr:   2933.94, r:    2933.94
UM TTTSOLUTION  7:  56 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  58 69(sub) 85(all), aP(44, 0)   10.24   14.46   17.82 102.86  99.95 104.15 pr:   2423.02, r:    2423.02
UM TTTSOLUTION  3:  59 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  60 72(sub) 81(all), mI(27, 2)   20.18    7.92   26.33  89.89 111.71  90.24 pr:   1955.68, r:    3911.36
UM TTTSOLUTION  5:  61 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  62 66(sub) 79(all), mP(35, 1)   19.75    7.89   20.31  90.22 111.94  89.63 pr:   2933.94, r:    2933.94
UM TTTSOLUTION  7:  63 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
UM TTTSOLUTION  1:  64 77(sub) 85(all), mI(41, 2)    6.60    7.88   18.65  89.54  93.03  90.15 pr:    484.15, r:     968.31
UM TTTSOLUTION  2:  65 69(sub) 85(all), aP(44, 0)   10.24   14.46   17.82 102.86  99.95 104.15 pr:   2423.02, r:    2423.02
UM TTTSOLUTION  3:  66 66(sub) 81(all), mC(27, 2)   20.23    7.90   19.74  90.27 111.87  89.96 pr:   1463.77, r:    2927.53
UM TTTSOLUTION  4:  67 72(sub) 81(all), mI(27, 2)   20.18    7.92   26.33  89.89 111.71  90.24 pr:   1955.68, r:    3911.36
UM TTTSOLUTION  5:  68 68(sub) 80(all), aP(31, 0)   10.24   18.33   19.56  71.05  79.56  82.22 pr:   3403.94, r:    3403.94
UM TTTSOLUTION  6:  69 66(sub) 79(all), mP(35, 1)   19.75    7.89   20.31  90.22 111.94  89.63 pr:   2933.94, r:    2933.94
UM TTTSOLUTION  7:  70 72(sub) 78(all), mI(39, 2)   13.17    7.89   19.66  90.22 106.40  89.61 pr:    978.76, r:    1957.52
Peak table: 173(sub) 173(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.60     7.88    18.65    89.54    93.03    90.15 prim:    484.15, red:     968.31
Make subset: 0.00001
Make T-vectors: 0.02148
Make unit cell: 0.20275
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 89 obs out of 173 (total:173,skipped:0) (51.45%)
   UB - matrix:
       0.000416   -0.002031   -0.001400   (  0.000004    0.000007    0.000003 )
      -0.003942   -0.000414    0.000492   (  0.000003    0.000006    0.000002 )
       0.000252    0.002758   -0.002250   (  0.000006    0.000011    0.000004 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3)  7.89(3) 10.57(4)       
      67.9(3)  74.6(4)  89.7(3)  
      V = 488(3) 
UB fit with 89 obs out of 173 (total:173,skipped:0) (51.45%)
   UB - matrix:
       0.000400   -0.002016   -0.001388   (  0.000010    0.000005    0.000005 )
      -0.003944   -0.000414    0.000497   (  0.000019    0.000010    0.000009 )
       0.000232    0.002775   -0.002233   (  0.000026    0.000014    0.000013 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3)  7.89(3) 10.57(4)       
      67.9(3)  74.6(4)  89.7(3)  
      V = 488(3) 
UB fit with 89 obs out of 173 (total:173,skipped:0) (51.45%)
   UB - matrix:
       0.000400   -0.002016   -0.001388   (  0.000010    0.000005    0.000005 )
      -0.003944   -0.000414    0.000497   (  0.000019    0.000010    0.000009 )
       0.000232    0.002775   -0.002233   (  0.000026    0.000014    0.000013 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3)  7.89(3) 10.57(4)       
      67.9(3)  74.6(4)  89.7(3)  
      V = 488(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 89 obs out of 173 (total:173,skipped:0) (51.45%)
   UB - matrix:
       0.000400   -0.002016   -0.001388   (  0.000010    0.000005    0.000005 )
      -0.003944   -0.000414    0.000497   (  0.000019    0.000010    0.000009 )
       0.000232    0.002775   -0.002233   (  0.000026    0.000014    0.000013 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3)  7.89(3) 10.57(4)       
      67.9(3)  74.6(4)  89.7(3)  
      V = 488(3) 
   No constraint
   UB - matrix:
      -0.000293   -0.002714   -0.000694   (  0.000010    0.000010    0.000003 )
      -0.003694   -0.000172    0.000248   (  0.000013    0.000013    0.000004 )
      -0.000879    0.001658   -0.001119   (  0.000019    0.000017    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000293   -0.002714   -0.000694   (  0.000010    0.000010    0.000003 )
      -0.003694   -0.000172    0.000248   (  0.000013    0.000013    0.000004 )
      -0.000879    0.001658   -0.001119   (  0.000019    0.000017    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 87 obs out of 173 (total:173,skipped:0) (50.29%)
    unit cell:
       6.60(2)  7.88(3) 18.76(8)       
      89.8(3)  93.0(3)  89.9(3)  
      V = 974(6) 
    unit cell:
       6.598(19)  7.93(3) 18.63(6)       
      90.0       92.5(4)  90.0     
      V = 974(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:44:45 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: 722 peaks in the peak location table
722 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 11:44:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
242 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 1726739085!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.12434
Make unit cell: 0.04749
Primitive unit cell refinement
UB fit with 64 obs out of 242 (total:242,skipped:0) (26.45%)
   UB - matrix:
       0.000400   -0.002016   -0.001388   (  0.000010    0.000010    0.000003 )
      -0.003944   -0.000414    0.000497   (  0.000013    0.000013    0.000004 )
       0.000232    0.002775   -0.002233   (  0.000019    0.000017    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3)  7.93(3) 10.57(4)       
      67.7(3)  74.2(3)  89.8(3)  
      V = 486(3) 
   No constraint
   UB - matrix:
      -0.000298   -0.002698   -0.000694   (  0.000009    0.000008    0.000003 )
      -0.003723   -0.000145    0.000254   (  0.000013    0.000012    0.000004 )
      -0.000881    0.001651   -0.001117   (  0.000011    0.000010    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000298   -0.002698   -0.000694   (  0.000009    0.000008    0.000003 )
      -0.003723   -0.000145    0.000254   (  0.000013    0.000012    0.000004 )
      -0.000881    0.001651   -0.001117   (  0.000011    0.000010    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 242 (total:242,skipped:0) (21.49%)
    unit cell:
       6.55(2)  7.93(2) 18.77(5)       
      89.9(2)  92.7(2)  89.5(2)  
      V = 973(5) 
    unit cell:
       6.552(17)  7.966(18) 18.66(4)       
      90.0       92.0(3)    90.0     
      V = 973(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739085!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:   2 72(sub) 90(all), mP(33, 1)    6.58    7.88   18.76  90.05  92.78  90.27 pr:    970.70, r:     970.70
UM TTTSOLUTION  3:   3 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  4:   4 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  5:   5 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTTSOLUTION  1:   6 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:   7 72(sub) 90(all), mP(33, 1)    6.58    7.88   18.76  90.05  92.78  90.27 pr:    970.70, r:     970.70
UM TTTSOLUTION  3:   8 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  4:   9 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  5:  10 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTTSOLUTION  1:  11 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  12 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  13 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  14 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  15 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTTSOLUTION  1:  16 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  17 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  18 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  19 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  20 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  22 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  23 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  24 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  25 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTTSOLUTION  1:  26 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  27 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  28 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  29 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  30 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  32 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  33 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  34 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  35 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTTSOLUTION  1:  36 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  37 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  38 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  39 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  40 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  42 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  43 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  44 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  45 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
UM TTTSOLUTION  1:  46 77(sub) 95(all), aP(31, 0)   10.26   10.82   13.87  75.87  77.60  86.82 pr:   1457.65, r:    1457.65
UM TTTSOLUTION  2:  47 74(sub) 88(all), mI(41, 2)    6.60    7.88   18.68  89.74  92.62  90.23 pr:    485.01, r:     970.01
UM TTTSOLUTION  3:  48 68(sub) 87(all), aP(44, 0)   10.55   15.38   19.68  91.67 105.41 107.45 pr:   2915.38, r:    2915.38
UM TTTSOLUTION  4:  49 68(sub) 86(all), mC(14, 2)   13.16   15.75   19.58  90.29 106.53  89.35 pr:   1945.43, r:    3890.86
UM TTTSOLUTION  5:  50 67(sub) 83(all), mC(39, 2)   19.53    7.91   13.15  90.15 106.86  89.70 pr:    972.12, r:    1944.23
Peak table: 182(sub) 182(all)
Best cell:    77 indexed, Niggli aP(31, 0):    10.26    10.82    13.87    75.87    77.60    86.82 prim:   1457.65, red:    1457.65
Make subset: 0.00001
Make T-vectors: 0.01390
Make unit cell: 0.12606
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 95 obs out of 182 (total:182,skipped:0) (52.20%)
   UB - matrix:
      -0.001943   -0.000079    0.001465   (  0.000009    0.000008    0.000003 )
       0.001208   -0.001625    0.001122   (  0.000013    0.000012    0.000004 )
       0.001021    0.001753    0.000486   (  0.000011    0.000010    0.000003 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(3) 10.80(5) 13.87(5)       
      75.9(3)  77.6(3)  86.7(3)  
      V = 1458(9) 
UB fit with 95 obs out of 182 (total:182,skipped:0) (52.20%)
   UB - matrix:
      -0.001941   -0.000080    0.001464   (  0.000009    0.000004    0.000002 )
       0.001210   -0.001627    0.001121   (  0.000011    0.000005    0.000003 )
       0.001014    0.001757    0.000488   (  0.000017    0.000008    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(3) 10.80(5) 13.87(5)       
      75.9(3)  77.6(3)  86.7(3)  
      V = 1458(9) 
UB fit with 95 obs out of 182 (total:182,skipped:0) (52.20%)
   UB - matrix:
      -0.001941   -0.000080    0.001464   (  0.000009    0.000004    0.000002 )
       0.001210   -0.001627    0.001121   (  0.000011    0.000005    0.000003 )
       0.001014    0.001757    0.000488   (  0.000017    0.000008    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(3) 10.80(5) 13.87(5)       
      75.9(3)  77.6(3)  86.7(3)  
      V = 1458(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 95 obs out of 182 (total:182,skipped:0) (52.20%)
   UB - matrix:
      -0.001941   -0.000080    0.001464   (  0.000009    0.000004    0.000002 )
       0.001210   -0.001627    0.001121   (  0.000011    0.000005    0.000003 )
       0.001014    0.001757    0.000488   (  0.000017    0.000008    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(3) 10.80(5) 13.87(5)       
      75.9(3)  77.6(3)  86.7(3)  
      V = 1458(9) 
   UB - matrix:
      -0.001941   -0.000080    0.001464   (  0.000009    0.000004    0.000002 )
       0.001210   -0.001627    0.001121   (  0.000011    0.000005    0.000003 )
       0.001014    0.001757    0.000488   (  0.000017    0.000008    0.000004 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 95 obs out of 182 (total:182,skipped:0) (52.20%)
    unit cell:
      10.27(3) 10.80(5) 13.87(5)       
      75.9(3)  77.6(3)  86.7(3)  
      V = 1458(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:44:46 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:44:46 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
242 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 1726739086!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 242(sub) 242(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.11752
Make unit cell: 0.03921
Primitive unit cell refinement
UB fit with 62 obs out of 242 (total:242,skipped:0) (25.62%)
   UB - matrix:
      -0.001919   -0.000086    0.001460   (  0.000008    0.000004    0.000002 )
       0.001240   -0.001643    0.001118   (  0.000008    0.000004    0.000002 )
       0.000998    0.001768    0.000491   (  0.000015    0.000007    0.000003 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.29(3) 10.73(4) 13.88(4)       
      75.7(3)  78.2(2)  86.1(3)  
      V = 1452(8) 
   UB - matrix:
      -0.001919   -0.000086    0.001460   (  0.000008    0.000004    0.000002 )
       0.001240   -0.001643    0.001118   (  0.000008    0.000004    0.000002 )
       0.000998    0.001768    0.000491   (  0.000015    0.000007    0.000003 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 242 (total:242,skipped:0) (25.62%)
    unit cell:
      10.29(3) 10.73(4) 13.88(4)       
      75.7(3)  78.2(2)  86.1(3)  
      V = 1452(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739086!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 67(sub) 89(all), mI(41, 2)    6.57    7.88   18.72  89.78  92.69  89.77 pr:    484.68, r:     969.35
UM TTTSOLUTION  2:   2 74(sub) 89(all), aP(31, 0)   10.25   10.29   10.54  62.39  83.26  79.59 pr:    969.23, r:     969.23
Peak table: 182(sub) 182(all)
Best cell:    67 indexed, Niggli mI(41, 2):     6.57     7.88    18.72    89.78    92.69    89.77 prim:    484.68, red:     969.35
UM TTTSOLUTION  1:   3 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:   4 74(sub) 89(all), aP(31, 0)   10.25   10.29   10.54  62.39  83.26  79.59 pr:    969.23, r:     969.23
UM TTTSOLUTION  3:   5 64(sub) 85(all), aP(31, 0)   10.58   13.16   15.30  79.87  72.46  74.68 pr:   1948.95, r:    1948.95
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTTSOLUTION  1:   6 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:   7 74(sub) 89(all), aP(31, 0)   10.25   10.29   10.54  62.39  83.26  79.59 pr:    969.23, r:     969.23
UM TTTSOLUTION  3:   8 64(sub) 85(all), aP(31, 0)   10.58   13.16   15.30  79.87  72.46  74.68 pr:   1948.95, r:    1948.95
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTTSOLUTION  1:   9 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  10 74(sub) 89(all), aP(31, 0)   10.25   10.29   10.54  62.39  83.26  79.59 pr:    969.23, r:     969.23
UM TTTSOLUTION  3:  11 64(sub) 85(all), aP(31, 0)   10.58   13.16   15.30  79.87  72.46  74.68 pr:   1948.95, r:    1948.95
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTTSOLUTION  1:  12 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  13 68(sub) 90(all), aP(31, 0)    6.56   10.51   22.09  85.90  82.40  73.79 pr:   1449.44, r:    1449.44
UM TTTSOLUTION  3:  14 64(sub) 85(all), aP(31, 0)   10.58   13.16   15.30  79.87  72.46  74.68 pr:   1948.95, r:    1948.95
UM TTTSOLUTION  4:  15 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  17 68(sub) 90(all), aP(31, 0)    6.56   10.51   22.09  85.90  82.40  73.79 pr:   1449.44, r:    1449.44
UM TTTSOLUTION  3:  18 64(sub) 85(all), aP(31, 0)   10.58   13.16   15.30  79.87  72.46  74.68 pr:   1948.95, r:    1948.95
UM TTTSOLUTION  4:  19 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTTSOLUTION  1:  20 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  21 68(sub) 90(all), aP(31, 0)    6.56   10.51   22.09  85.90  82.40  73.79 pr:   1449.44, r:    1449.44
UM TTTSOLUTION  3:  22 71(sub) 87(all), aP(44, 0)   10.51   14.36   15.33 117.70  92.54 105.65 pr:   1933.95, r:    1933.95
UM TTTSOLUTION  4:  23 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  25 68(sub) 90(all), aP(31, 0)    6.56   10.51   22.09  85.90  82.40  73.79 pr:   1449.44, r:    1449.44
UM TTTSOLUTION  3:  26 71(sub) 87(all), aP(44, 0)   10.51   14.36   15.33 117.70  92.54 105.65 pr:   1933.95, r:    1933.95
UM TTTSOLUTION  4:  27 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTTSOLUTION  1:  28 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  29 68(sub) 90(all), aP(31, 0)    6.56   10.51   22.09  85.90  82.40  73.79 pr:   1449.44, r:    1449.44
UM TTTSOLUTION  3:  30 71(sub) 87(all), aP(44, 0)   10.51   14.36   15.33 117.70  92.54 105.65 pr:   1933.95, r:    1933.95
UM TTTSOLUTION  4:  31 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  33 67(sub) 89(all), aP(44, 0)   10.75   15.32   17.83  96.40  91.62  96.19 pr:   2899.33, r:    2899.33
UM TTTSOLUTION  3:  34 76(sub) 91(all), aP(31, 0)   10.16   10.59   14.58  73.38  75.33  83.27 pr:   1452.61, r:    1452.61
UM TTTSOLUTION  4:  35 74(sub) 88(all), aP(44, 0)   10.21   14.49   17.85 102.66  99.90 104.33 pr:   2421.79, r:    2421.79
UM TTTSOLUTION  5:  36 71(sub) 87(all), aP(44, 0)   10.51   14.36   15.33 117.70  92.54 105.65 pr:   1933.95, r:    1933.95
UM TTTSOLUTION  6:  37 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
UM TTTSOLUTION  1:  38 75(sub) 88(all), mI(41, 2)    6.59    7.83   18.72  89.52  92.81  90.05 pr:    482.36, r:     964.71
UM TTTSOLUTION  2:  39 67(sub) 89(all), aP(44, 0)   10.75   15.32   17.83  96.40  91.62  96.19 pr:   2899.33, r:    2899.33
UM TTTSOLUTION  3:  40 76(sub) 91(all), aP(31, 0)   10.16   10.59   14.58  73.38  75.33  83.27 pr:   1452.61, r:    1452.61
UM TTTSOLUTION  4:  41 74(sub) 88(all), aP(44, 0)   10.21   14.49   17.85 102.66  99.90 104.33 pr:   2421.79, r:    2421.79
UM TTTSOLUTION  5:  42 71(sub) 87(all), aP(44, 0)   10.51   14.36   15.33 117.70  92.54 105.65 pr:   1933.95, r:    1933.95
UM TTTSOLUTION  6:  43 71(sub) 83(all), mC(39, 2)   19.52    7.92   13.16  90.14 107.11  89.96 pr:    972.24, r:    1944.48
Peak table: 182(sub) 182(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.59     7.83    18.72    89.52    92.81    90.05 prim:    482.36, red:     964.71
Make subset: 0.00002
Make T-vectors: 0.01821
Make unit cell: 0.17791
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 91 obs out of 182 (total:182,skipped:0) (50.00%)
   UB - matrix:
      -0.000398   -0.003419    0.001385   (  0.000008    0.000004    0.000002 )
       0.003954    0.000073   -0.000502   (  0.000008    0.000004    0.000002 )
      -0.000253    0.000551    0.002245   (  0.000015    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(2)  7.92(3) 10.53(6)       
      68.1(4)  74.3(4)  90.1(3)  
      V = 486(4) 
UB fit with 91 obs out of 182 (total:182,skipped:0) (50.00%)
   UB - matrix:
      -0.000391   -0.003399    0.001384   (  0.000008    0.000008    0.000004 )
       0.003967    0.000098   -0.000508   (  0.000015    0.000015    0.000008 )
      -0.000262    0.000520    0.002247   (  0.000022    0.000022    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(2)  7.92(3) 10.53(6)       
      68.1(4)  74.3(4)  90.1(3)  
      V = 486(4) 
UB fit with 91 obs out of 182 (total:182,skipped:0) (50.00%)
   UB - matrix:
      -0.000391   -0.003399    0.001384   (  0.000008    0.000008    0.000004 )
       0.003967    0.000098   -0.000508   (  0.000015    0.000015    0.000008 )
      -0.000262    0.000520    0.002247   (  0.000022    0.000022    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(2)  7.92(3) 10.53(6)       
      68.1(4)  74.3(4)  90.1(3)  
      V = 486(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 91 obs out of 182 (total:182,skipped:0) (50.00%)
   UB - matrix:
      -0.000391   -0.003399    0.001384   (  0.000008    0.000008    0.000004 )
       0.003967    0.000098   -0.000508   (  0.000015    0.000015    0.000008 )
      -0.000262    0.000520    0.002247   (  0.000022    0.000022    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(2)  7.92(3) 10.53(6)       
      68.1(4)  74.3(4)  90.1(3)  
      V = 486(4) 
   No constraint
   UB - matrix:
      -0.000292   -0.002712   -0.000695   (  0.000007    0.000008    0.000003 )
      -0.003701   -0.000166    0.000250   (  0.000012    0.000012    0.000004 )
      -0.000862    0.001642   -0.001123   (  0.000016    0.000017    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000292   -0.002712   -0.000695   (  0.000007    0.000008    0.000003 )
      -0.003701   -0.000166    0.000250   (  0.000012    0.000012    0.000004 )
      -0.000862    0.001642   -0.001123   (  0.000016    0.000017    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 182 (total:182,skipped:0) (48.90%)
    unit cell:
       6.59(2)  7.91(2) 18.69(7)       
      90.0(3)  92.8(3)  90.0(3)  
      V = 974(6) 
    unit cell:
       6.576(12)  7.97(3) 18.58(5)       
      90.0       92.2(3)  90.0     
      V = 974(5) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:44:46 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:44:46 2024)
*******************************************************************************************************

Bravais lattice type: P
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
722 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)

   No constraint
   UB - matrix:
      -0.000292   -0.002712   -0.000695   (  0.000007    0.000008    0.000003 )
      -0.003701   -0.000166    0.000250   (  0.000012    0.000012    0.000004 )
      -0.000862    0.001642   -0.001123   (  0.000016    0.000017    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000292   -0.002712   -0.000695   (  0.000007    0.000008    0.000003 )
      -0.003701   -0.000166    0.000250   (  0.000012    0.000012    0.000004 )
      -0.000862    0.001642   -0.001123   (  0.000016    0.000017    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 182 (total:182,skipped:0) (48.90%)
    unit cell:
       6.59(2)  7.91(2) 18.69(7)       
      90.0(3)  92.8(3)  90.0(3)  
      V = 974(6) 
    unit cell:
       6.576(12)  7.97(3) 18.58(5)       
      90.0       92.2(3)  90.0     
      V = 974(5) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	48.901 %(89/182)

       6.59(2)  7.91(2) 18.69(7)       
      90.0(3)  92.8(3)  90.0(3)  
      V = 974(6) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 11:44:46 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:44:47 2024)
ID: 16048; threads 62; handles 1561; mem 753932.00 (6124880.00)kB; time: 2d 23h 48m 52s

MEMORY INFO: Memory PF:12534.0, Ph:7589.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:736.3,peak PF: 966.5, WS: 347.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12536.0, Ph:7591.0, V:5983.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:738.1,peak PF: 966.5, WS: 349.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:44:47 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Data reduction with automatic settings
   UB - matrix:
      -0.000292   -0.002712   -0.000695   (  0.000007    0.000008    0.000003 )
      -0.003701   -0.000166    0.000250   (  0.000012    0.000012    0.000004 )
      -0.000862    0.001642   -0.001123   (  0.000016    0.000017    0.000005 )
      6.59418 (    0.02063 )     7.90626 (    0.02474 )    18.69451 (    0.07369 )
     89.98762 (    0.29341 )    92.76323 (    0.28622 )    89.96033 (    0.25708 )
  V =       973.51
Selected cell (from UM rr/UM ttt/UM f):
41     6.5942     7.9063    18.6945    89.9876    92.7632    89.9603         mI
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.59418 7.90626 18.69451 89.98762 92.76323 89.96033
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_ppcriterion1.dat)
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DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_profilecorr*.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_lattice.dat)
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DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_afactor.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_resolutionstats.dat)
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DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4p)
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DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:44:47 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000292   -0.002712   -0.000695   (  0.000007    0.000008    0.000003 )
      -0.003701   -0.000166    0.000250   (  0.000012    0.000012    0.000004 )
      -0.000862    0.001642   -0.001123   (  0.000016    0.000017    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(2)  7.91(2) 18.69(7)       
      90.0(3)  92.8(3)  90.0(3)  
      V = 974(6) 
    unit cell:
       6.576(12)  7.97(3) 18.58(5)       
      90.0       92.2(3)  90.0     
      V = 974(5) 
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_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_120.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_120.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_120.rpb
PROFFITPEAK info: 768 peaks in the peak location table
UB fit with 87 obs out of 193 (total:193,skipped:0) (45.08%)
   UB - matrix:
      -0.000295   -0.002714   -0.000694   (  0.000009    0.000009    0.000003 )
      -0.003698   -0.000171    0.000248   (  0.000011    0.000011    0.000004 )
      -0.000864    0.001644   -0.001123   (  0.000017    0.000017    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(2)  7.90(3) 18.71(8)       
      89.9(3)  92.9(3)  90.1(3)  
      V = 974(6) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 193
#indexed refl 88, indexation with best UB: 45.5959%

Lattice: 6.5969 7.9022 18.7052 89.980 92.834 90.066 973.908
Rotation: -147.959 -13.061 94.553

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 87 obs out of 193 (total:193,skipped:0) (45.08%)
   UB - matrix:
      -0.000295   -0.002714   -0.000694   (  0.000009    0.000009    0.000003 )
      -0.003698   -0.000171    0.000248   (  0.000011    0.000011    0.000004 )
      -0.000864    0.001644   -0.001123   (  0.000017    0.000017    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(2)  7.90(3) 18.71(8)       
      89.9(3)  92.9(3)  90.1(3)  
      V = 974(6) 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
UB fit with 87 obs out of 193 (total:193,skipped:0) (45.08%)
   UB - matrix:
      -0.000295   -0.002714   -0.000694   (  0.000009    0.000009    0.000003 )
      -0.003698   -0.000171    0.000248   (  0.000011    0.000011    0.000004 )
      -0.000864    0.001644   -0.001123   (  0.000017    0.000017    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(2)  7.90(3) 18.71(8)       
      89.9(3)  92.9(3)  90.1(3)  
      V = 974(6) 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
193 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
Run 1 Omega scan: (-62.000 - -19.750,169 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: 2295 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 87 obs out of 193 (total:193,skipped:0) (45.08%)
    unit cell:
       6.60(2)  7.90(3) 18.71(8)       
      89.9(3)  92.9(3)  90.1(3)  
      V = 974(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 87 obs out of 193 (total:193,skipped:0) (45.08%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=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_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_120.rpb
20 of 94 peaks identified as outliers and rejected
74 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
74 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
74 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 3.37  |         7    |    0.038 ( 0.005)   |    0.038 ( 0.005)   |    1.658 ( 0.603)   |
  3.34- 2.95  |         7    |    0.034 ( 0.003)   |    0.036 ( 0.005)   |    1.400 ( 0.857)   |
  2.69- 2.52  |         7    |    0.035 ( 0.003)   |    0.035 ( 0.003)   |    1.142 ( 0.375)   |
  2.43- 2.28  |         7    |    0.037 ( 0.013)   |    0.028 ( 0.008)   |    1.146 ( 0.643)   |
  2.05- 1.94  |         7    |    0.038 ( 0.009)   |    0.034 ( 0.003)   |    1.414 ( 0.706)   |
  1.94- 1.89  |         7    |    0.040 ( 0.013)   |    0.039 ( 0.005)   |    1.123 ( 0.514)   |
  1.89- 1.68  |         7    |    0.042 ( 0.007)   |    0.043 ( 0.012)   |    0.802 ( 0.542)   |
  1.68- 1.43  |         7    |    0.035 ( 0.003)   |    0.036 ( 0.005)   |    1.121 ( 0.817)   |
  1.43- 1.30  |         7    |    0.036 ( 0.004)   |    0.039 ( 0.008)   |    0.962 ( 0.393)   |
  1.24- 0.84  |        11    |    0.036 ( 0.006)   |    0.044 ( 0.016)   |    1.017 ( 0.718)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 0.84  |        74    |    0.037 ( 0.008)   |    0.038 ( 0.010)   |    1.170 ( 0.682)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
UB fit with 56 obs out of 74 (total:74,skipped:0) (75.68%)
   UB - matrix:
      -0.000294   -0.002720   -0.000688   (  0.000006    0.000006    0.000003 )
      -0.003711   -0.000149    0.000248   (  0.000005    0.000006    0.000003 )
      -0.000870    0.001654   -0.001125   (  0.000013    0.000014    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.574(11)  7.88(2) 18.73(7)        
      89.7(3)    92.9(2)  89.61(18) 
      V = 969(5) 
OTKP changes: 56 1 1 1 
OTKP changes: 56 1 1 1 
OTKP changes: 59 1 1 1 
   No constraint
   UB - matrix:
      -0.000287   -0.002653   -0.000670   (  0.000006    0.000006    0.000003 )
      -0.003617   -0.000146    0.000239   (  0.000004    0.000005    0.000002 )
      -0.000857    0.001615   -0.001088   (  0.000005    0.000005    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000287   -0.002653   -0.000670   (  0.000006    0.000006    0.000003 )
      -0.003617   -0.000146    0.000239   (  0.000004    0.000005    0.000002 )
      -0.000857    0.001615   -0.001088   (  0.000005    0.000005    0.000002 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 74 (total:74,skipped:0) (79.73%)
    unit cell:
       6.743(8)  8.074(15) 19.33(3)        
      89.81(15) 93.08(12)  89.54(12) 
      V = 1051(3) 
    unit cell:
       6.754(4)  8.114(9) 19.20(3)       
      90.0      92.62(12) 90.0     
      V = 1051(2) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - -19.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.635)
HKL list info: 2470 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 59 obs out of 74 (total:74,skipped:0) (79.73%)
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_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_120.rpb
25 of 140 peaks identified as outliers and rejected
115 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
115 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
115 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.21- 3.08  |        12    |    0.035 ( 0.002)   |    0.035 ( 0.002)   |    1.705 ( 0.718)   |
  3.06- 2.52  |        12    |    0.034 ( 0.003)   |    0.033 ( 0.003)   |    1.174 ( 0.244)   |
  2.51- 2.09  |        12    |    0.040 ( 0.013)   |    0.037 ( 0.013)   |    1.643 ( 0.822)   |
  2.09- 1.98  |        12    |    0.034 ( 0.003)   |    0.036 ( 0.006)   |    1.078 ( 0.336)   |
  1.97- 1.83  |        12    |    0.039 ( 0.007)   |    0.038 ( 0.008)   |    1.811 ( 0.867)   |
  1.79- 1.49  |        12    |    0.035 ( 0.005)   |    0.038 ( 0.009)   |    1.064 ( 0.736)   |
  1.46- 1.32  |        12    |    0.036 ( 0.009)   |    0.034 ( 0.005)   |    0.874 ( 0.202)   |
  1.31- 1.19  |        12    |    0.040 ( 0.014)   |    0.030 ( 0.008)   |    1.182 ( 0.577)   |
  1.19- 1.13  |        12    |    0.037 ( 0.007)   |    0.036 ( 0.006)   |    1.087 ( 0.643)   |
  1.11- 0.86  |         7    |    0.038 ( 0.004)   |    0.039 ( 0.006)   |    0.904 ( 0.302)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.21- 0.86  |       115    |    0.037 ( 0.008)   |    0.035 ( 0.008)   |    1.267 ( 0.684)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.5  |        12    |    0.035 ( 0.002)   |    0.035 ( 0.002)   |    1.705 ( 0.718)   |
  0.5- 0.6  |        12    |    0.033 ( 0.003)   |    0.033 ( 0.003)   |    1.236 ( 0.318)   |
  0.6- 0.7  |        12    |    0.039 ( 0.011)   |    0.037 ( 0.013)   |    1.501 ( 0.847)   |
  0.7- 0.7  |        12    |    0.036 ( 0.007)   |    0.036 ( 0.006)   |    1.180 ( 0.382)   |
  0.7- 0.8  |        12    |    0.039 ( 0.007)   |    0.038 ( 0.008)   |    1.788 ( 0.883)   |
  0.8- 1.0  |        12    |    0.035 ( 0.005)   |    0.038 ( 0.009)   |    1.064 ( 0.736)   |
  1.0- 1.1  |        12    |    0.036 ( 0.009)   |    0.034 ( 0.005)   |    0.874 ( 0.202)   |
  1.1- 1.2  |        12    |    0.037 ( 0.007)   |    0.029 ( 0.007)   |    1.215 ( 0.593)   |
  1.2- 1.3  |        12    |    0.040 ( 0.014)   |    0.037 ( 0.006)   |    1.055 ( 0.622)   |
  1.3- 1.7  |         7    |    0.038 ( 0.004)   |    0.039 ( 0.006)   |    0.904 ( 0.302)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.7  |       115    |    0.037 ( 0.008)   |    0.035 ( 0.008)   |    1.267 ( 0.684)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0871 b=0.92
 e2 dimension: a=0.0270 b=0.98
 e3 dimension: a=-0.4988 b=1.43

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       223 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      7839 lp-corr:        38
Maximum peak integral for reflections I/sig<=  10000 - raw:      7839 lp-corr:        38
PROFFITPEAK - Finished at Thu Sep 19 11:44:52 2024
PROFFITMAIN - Started at Thu Sep 19 11:44:52 2024
OTKP changes: 95 1 1 1 
   No constraint
   UB - matrix:
      -0.000300   -0.002719   -0.000686   (  0.000005    0.000005    0.000002 )
      -0.003711   -0.000155    0.000249   (  0.000005    0.000005    0.000002 )
      -0.000876    0.001649   -0.001119   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000300   -0.002719   -0.000686   (  0.000005    0.000005    0.000002 )
      -0.003711   -0.000155    0.000249   (  0.000005    0.000005    0.000002 )
      -0.000876    0.001649   -0.001119   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 101 obs out of 115 (total:115,skipped:0) (87.83%)
    unit cell:
       6.572(8)  7.883(11) 18.82(2)        
      89.76(11) 92.92(10)  89.77(11) 
      V = 974(2) 
    unit cell:
       6.586(6)  7.903(12) 18.73(2)       
      90.0      93.00(12)  90.0     
      V = 974(2) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-62.000 - -19.750,169 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: 2472 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 101 obs out of 115 (total:115,skipped:0) (87.83%)
    unit cell:
       6.572(8)  7.883(11) 18.82(2)        
      89.76(11) 92.92(10)  89.77(11) 
      V = 974(2) 
    unit cell:
       6.586(6)  7.903(12) 18.73(2)       
      90.0      93.00(12)  90.0     
      V = 974(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 101 obs out of 115 (total:115,skipped:0) (87.83%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
      -0.000300   -0.002719   -0.000686   (  0.000005    0.000005    0.000002 )
      -0.003711   -0.000155    0.000249   (  0.000005    0.000005    0.000002 )
      -0.000876    0.001649   -0.001119   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000300   -0.002719   -0.000686   (  0.000005    0.000005    0.000002 )
      -0.003711   -0.000155    0.000249   (  0.000005    0.000005    0.000002 )
      -0.000876    0.001649   -0.001119   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 101 obs out of 115 (total:115,skipped:0) (87.83%)
    unit cell:
       6.572(8)  7.883(11) 18.82(2)        
      89.76(11) 92.92(10)  89.77(11) 
      V = 974(2) 
    unit cell:
       6.586(6)  7.903(12) 18.73(2)       
      90.0      93.00(12)  90.0     
      V = 974(2) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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_7296\tmp\exp_7296_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_120.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 31 reflections under beam stop or inside a detector rejection region
 58 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003824   -0.000014    0.000068   (  0.000005    0.000006    0.000002 )
       0.000000    0.003184   -0.000006   (  0.000004    0.000005    0.000002 )
       0.000000   -0.000000    0.001334   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003824   -0.000014    0.000068   (  0.000005    0.000006    0.000002 )
       0.000000    0.003184   -0.000006   (  0.000004    0.000005    0.000002 )
       0.000000   -0.000000    0.001334   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 101 obs out of 115 (total:115,skipped:0) (87.83%)
    unit cell:
       6.572(9)  7.883(12) 18.815(19)       
      89.76(10) 92.92(10)  89.77(12)  
      V = 974(2) 
    unit cell:
       6.586(6)  7.903(12) 18.73(2)       
      90.0      93.00(12)  90.0     
      V = 974(2) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Discarded reflections of currently worked up meta piece:
 31 reflections under beam stop or inside a detector rejection region
 58 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.rrpprof
1749 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:44:54 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-62.000 - -19.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
5 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-81.0000 max=12298.0000
PROFFIT INFO: signal sum lp corr: min=-0.8702 max=48.8571
PROFFIT INFO: background sum: min=0.0000 max=2759.0000
PROFFIT INFO: background sum sig2: min=65.0000 max=3093.0000
PROFFIT INFO: num of signal pixels: min=65 max=423
PROFFIT INFO: Inet: min=-407.3530 max=48857.0859
PROFFIT INFO: sig(Inet): min=11.5120 max=596.9930
PROFFIT INFO: Inet/sig(Inet): min=-2.69 max=98.19
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      579    1069    1335    1454    1525    1626    1693    1725    1736    1742    1742
Percent     33.2    61.4    76.6    83.5    87.5    93.3    97.2    99.0    99.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1749    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         1749    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     48857-       996           174          4608.91          15.94     100.00
       991-       463           174           669.74           3.43      59.77
       459-       255           174           336.35           1.85       4.02
       254-       155           174           202.91           1.20       0.57
       155-        83           174           118.39           0.77       0.57
        82-        29           174            55.96           0.39       0.57
        29-       -21           174             8.75           0.05       0.00
       -22-       -60           174           -37.20          -0.31       0.00
       -61-      -128           174           -93.54          -0.62       0.00
      -129-      -407           176          -191.01          -1.24       0.00
------------------------------------------------------------------------------------
     48857-      -407          1742           567.06           2.14      16.53
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.25-      1.74           174          2994.88          10.12       41.95
      1.72-      1.38           174           688.41           2.73       29.31
      1.38-      1.21           174           427.17           2.05       27.59
      1.20-      1.10           174           706.13           2.68       27.59
      1.10-      1.01           174           228.82           1.01       13.22
      1.01-      0.96           174           173.33           0.78        9.20
      0.96-      0.91           174            97.37           0.45        4.02
      0.91-      0.87           174           127.80           0.60        6.32
      0.87-      0.83           174           105.73           0.45        4.60
      0.83-      0.80           176           125.98           0.56        1.70
------------------------------------------------------------------------------------
      5.25-      0.80          1742           567.06           2.14       16.53
 
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_7296\plots_red\exp_7296_auto_absscale.dat
Started at Thu Sep 19 11:44:54 2024
Sorting 1742 observations
62 unique observations with >     7.00 F2/sig(F2)
1742 observations in 1 runs
Run #  start #  end #  total #
    1       2     166     165
Total number of frames 165
Maximum number of 62 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1742 observations in 1 runs
Run #  start #  end #  total #
    1       0      55      56
Total number of frames 56
132 observations >     7.00 F2/sig(F2)
132 observations in 1 runs
Run #  start #  end #  total #
    1       3      54      52
Total number of frames 52
Frame #9 of 52 skipped from refinement
Frame #11 of 52 skipped from refinement
Frame #12 of 52 skipped from refinement
Frame #23 of 52 skipped from refinement
Frame #24 of 52 skipped from refinement
Frame #27 of 52 skipped from refinement
Frame #32 of 52 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 132 removed 12 = 120, unique = 58)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
120 observations in 1 runs
Run #  start #  end #  total #
    1       3      54      52
Total number of frames 52
Frame #9 of 52 skipped from refinement
Frame #11 of 52 skipped from refinement
Frame #12 of 52 skipped from refinement
Frame #23 of 52 skipped from refinement
Frame #24 of 52 skipped from refinement
Frame #27 of 52 skipped from refinement
Frame #32 of 52 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
58 unique data precomputed (should be 58)
58 unique data with 120 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 120 removed 0 = 120, unique = 58)
58 unique data precomputed (should be 58)
58 unique data with 120 observations
RMS deviation of equivalent data = 0.06593
Rint = 0.05876
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05876,  wR=   0.06641
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05491,  wR=   0.06227,  Acormin=0.927,  Acormax=1.055, Acor_av=0.987
 F test:    Probability=0.577, F=     1.053
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05425,  wR=   0.06174,  Acormin=0.922,  Acormax=1.061, Acor_av=0.988
 F test:    Probability=0.530, F=     1.022
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05046,  wR=   0.05553,  Acormin=0.893,  Acormax=1.077, Acor_av=0.989
 F test:    Probability=0.566, F=     1.050
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.04847,  wR=   0.05433,  Acormin=0.896,  Acormax=1.087, Acor_av=0.990
 F test:    Probability=0.586, F=     1.067
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04775,  wR=   0.05310,  Acormin=0.894,  Acormax=1.079, Acor_av=0.990
 F test:    Probability=0.000, F=     0.928

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:    0.20933
There are 45 active scales (one needs to be fixed)
Refinement control: frame scale #29 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 49 pars with 1225 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.06593
Using Levenberg-Marquardt:    0.00010
New wR=   0.05372
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05876 with corrections    0.04970
Rint for all data:        0.20933 with corrections    0.20339
0 observations identified as outliers and rejected
Cycle 2
wR=   0.05372
Using Levenberg-Marquardt:    0.00001
New wR=   0.05360
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05876 with corrections    0.04977
Rint for all data:        0.20933 with corrections    0.20320
0 observations identified as outliers and rejected
Cycle 3
wR=   0.05360
Using Levenberg-Marquardt:    0.00000
New wR=   0.05336
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05876 with corrections    0.04970
Rint for all data:        0.20933 with corrections    0.20306
0 observations identified as outliers and rejected
Cycle 4
wR=   0.05336
Using Levenberg-Marquardt:    0.00000
New wR=   0.05322
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05876 with corrections    0.04966
Rint for all data:        0.20933 with corrections    0.20299
0 observations identified as outliers and rejected
Cycle 5
wR=   0.05322
Using Levenberg-Marquardt:    0.00000
New wR=   0.05315
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05876 with corrections    0.04964
Rint for all data:        0.20933 with corrections    0.20295
0 observations identified as outliers and rejected
Final wR=   0.05315
Final frame scales: Min=  0.8238 Max=  1.0489
Final absorption correction factors: Amin=  0.8531 Amax=  1.2439
PROFFIT INFO: Inet (after scale3 abspack): min=-391.5921 max=46263.0039
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5470 max=567.2948

******************************************************************************
*                 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_7296\exp_7296_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/167
1742 reflections read from tmp file
88 reflections are rejected (5 as outliers, 83 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    745      8     35

Initial Chi^2=   1.11321
Cycle 1, Chi^2=   0.98041
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.12288*<F2>)^2
Cycle 2, Chi^2=   0.99824
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.13380*<F2>)^2
Cycle 3, Chi^2=   0.99911
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.14148*<F2>)^2
Cycle 4, Chi^2=   0.99948
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.14644*<F2>)^2
Cycle 5, Chi^2=   0.99968
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.14962*<F2>)^2
Cycle 6, Chi^2=   0.99980
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.15167*<F2>)^2
Cycle 7, Chi^2=   0.99988
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.15298*<F2>)^2
Cycle 8, Chi^2=   0.99992
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.15383*<F2>)^2
Cycle 9, Chi^2=   0.99995
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.15437*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.15437*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     46263-      1009           174          4677.92           5.92     100.00
      1007-       460           174           667.96           3.02      44.25
       460-       255           174           336.30           1.77       1.15
       254-       157           174           202.83           1.16       0.00
       157-        83           174           118.84           0.75       0.57
        83-        29           174            55.58           0.37       0.57
        28-       -21           174             8.72          -0.11       2.30
       -21-       -59           174           -36.85          -0.70       0.00
       -60-      -127           174           -93.42          -0.56       0.00
      -127-      -392           176          -191.61          -1.01       0.00
------------------------------------------------------------------------------------
     46263-      -392          1742           573.75           1.06      14.87
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.25-      1.74           174          3023.65           2.41       40.80
      1.72-      1.38           174           698.71           1.57       27.59
      1.38-      1.21           174           435.27           1.30       24.14
      1.20-      1.10           174           719.87           2.04       24.14
      1.10-      1.01           174           231.58           0.85        9.77
      1.01-      0.96           174           174.71           0.65        7.47
      0.96-      0.91           174            98.14           0.33        2.87
      0.91-      0.87           174           128.29           0.49        5.17
      0.87-      0.83           174           104.82           0.39        4.02
      0.83-      0.80           176           127.56           0.57        2.84
------------------------------------------------------------------------------------
      5.25-      0.80          1742           573.75           1.06       14.87
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.25-      1.74           174          3023.65           2.41       40.80
      5.25-      1.38           348          1861.18           1.99       34.20
      5.25-      1.21           522          1385.88           1.76       30.84
      5.25-      1.10           696          1219.37           1.83       29.17
      5.25-      1.01           870          1021.82           1.64       25.29
      5.25-      0.96          1044           880.63           1.47       22.32
      5.25-      0.91          1218           768.85           1.31       19.54
      5.25-      0.87          1392           688.78           1.21       17.74
      5.25-      0.83          1566           623.89           1.11       16.22
      5.25-      0.80          1742           573.75           1.06       14.87
------------------------------------------------------------------------------------
      5.25-      0.80          1742           573.75           1.06       14.87
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:46263.004,used system gain:1.0)!

Without outlier rejection...
Rint      0.215; Rsigma      0.369:  data 1742  -> merged 871
With outlier rejection (microED)...
Rint      0.184; Rsigma      0.369:  data 1740  -> merged 871
Rejected total: 2, method 'ADD' 0, method 'SUB' 2

Completeness
direct cell (a, b, c) = (6.586, 7.903, 18.727), (alpha, beta, gamma) = (90.000, 92.997, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800167, 5.252151


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

   range              data     theory  redun    '%'       total
  18.82 -    1.79       81      215     1.99    37.67      161
   1.78 -    1.39       87      215     1.97    40.47      171
   1.39 -    1.22       87      215     2.03    40.47      177
   1.22 -    1.09       96      215     1.99    44.65      191
   1.09 -    1.01       79      215     2.01    36.74      159
   1.01 -    0.95       98      215     1.98    45.58      194
   0.95 -    0.90       85      215     2.05    39.53      174
   0.90 -    0.86       88      215     1.98    40.93      174
   0.86 -    0.83       96      215     2.01    44.65      193
   0.83 -    0.80       74      219     1.97    33.79      146
 ---------------------------------------------------------------
  18.82 -    0.80      871     2154     2.00    40.44     1740
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:44:54 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


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


Original cell in Angstroms and degrees: 

   6.571802   7.883442  18.815203  89.7574  92.9196  89.7697 

    1740 Reflections read from file exp_7296_auto.hkl

     233 Reflections used for space-group determination (up to diffraction limit of 1.57A); mean (I/sigma) =    8.30


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


N (total) =           0    112    114    114    114    170    156    149    233


N (int>3sigma) =      0     43     50     47      0     70     62     60     91


Mean intensity =    0.0   29.6   25.6   26.6    0.0   27.2   18.3   24.0   24.2


Mean int/sigma =    0.0    8.5    9.7    9.3   -0.0    9.2    8.0    8.7    8.3

Lattice type: I chosen          Volume:       973.50

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.572    7.883   10.548  111.63  105.34   90.23 

Niggli form:     a.a =    43.189      b.b =    62.149      c.c =   111.270
                 b.c =   -30.656      a.c =   -18.341      a.b =    -0.208 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.467    MONOCLINIC I-lattice R(int) = 0.076 [   115] Vol =    973.5
Cell:    6.572   7.883  18.815   89.76   92.92   89.77    Volume:       973.50
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.065 [    57] Vol =    486.8
Cell:    6.572   7.883  10.548  111.63  105.34   90.23    Volume:       486.75
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    112    114    114    114    170    156    149    233


N (int>3sigma) =      0     43     50     47      0     70     62     60     91


Mean intensity =    0.0   29.6   25.6   26.6    0.0   27.2   18.3   24.0   24.2


Mean int/sigma =    0.0    8.5    9.7    9.3   -0.0    9.2    8.0    8.7    8.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.798 [expected .968 centrosym and .736 non-centrosym]

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


 N         6     8     4
 N I>3s    4     2     3
 <I>    93.6   2.0 211.0
 <I/s>  51.4   1.7  44.5


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.137        3        6.572 7.883 18.815  89.76 92.92 89.77
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.137        3        20.243 7.883 6.572  89.77 111.84 89.85
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.137        3        18.815 7.883 20.243  89.85 161.08 90.24
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.064       55        6.572 7.883 18.815  89.76 92.92 89.77
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.064       55        20.243 7.883 6.572  89.77 111.84 89.85
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.065       59        18.815 7.883 20.243  89.85 161.08 90.24

 Ia		 m		 Monoclinic

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

TITL exp_7296_auto in Ia 
REM Ia (#9 in standard setting)
CELL 0.02510   6.571802   7.883442  18.815203  89.7574  92.9196  89.7697
ZERR   14.00   0.009184   0.011505   0.019430   0.0995   0.1023   0.1221
LATT -2
SYMM  x+1/2,-y, z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5864 7.9033 18.7271 90.0000 92.9965 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 1721,
number of exluded refl during loading tmp file: 21 and computing M\ISYM: 0
number of batches: 163
Resolution range: ( 5.256 - 0.801)
number of symmetry operations: 4
number of primitive operations: 2
space group: 9 I1a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PGm
symmetry 1  X,  Y,  Z

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

symmetry 3  X+1/2,  Y+1/2,  Z+1/2

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_crystal.ini

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

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

Statistics vs intensity - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     46039-      888      181      179        88       2.0        4549.48       5.74    0.057    0.055    0.079
       888-      404      177      177        87       2.0         613.90       2.75    0.291    0.282    0.420
       404-      207      184      184        87       2.1         292.29       1.47    0.443    0.409    0.625
       207-      125      173      173        87       2.0         161.75       0.92    0.623    0.614    0.999
       125-       75      175      175        87       2.0          97.37       0.58    0.808    0.779    1.493
        75-       31      187      187        87       2.1          51.37       0.33    0.897    0.815    2.512
        31-       -2      161      161        87       1.9          14.36       0.15    0.985    0.962    8.265
        -2-      -34      162      162        87       1.9         -19.05      -0.62    0.953    0.911    0.000
       -34-      -84      172      172        87       2.0         -57.67      -0.35    0.843    0.837    0.000
       -84-     -241      170      170        87       2.0        -125.07      -0.72    0.545    0.536    0.000
-----------------------------------------------------------------------------------------------------------------
     46039-     -241     1742     1740       871       2.0         574.41       1.06    0.184    0.177    0.283
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.25- 1.78      161      161       81                2.0        3262.00      2.57     0.052    0.051    0.073    0.998
  1.78- 1.39      171      171       87                2.0         663.18      1.46     0.170    0.165    0.251    0.972
  1.39- 1.22      177      177       87                2.0         425.56      1.40     0.228    0.221    0.362    0.936
  1.22- 1.09      193      191       96                2.0         705.75      1.92     0.202    0.195    0.320    0.938
  1.09- 1.01      159      159       79                2.0         248.39      0.91     0.350    0.338    0.594    0.917
  1.01- 0.95      194      194       98                2.0         173.90      0.67     0.437    0.416    0.973    0.699
  0.95- 0.90      174      174       85                2.0          96.90      0.32     0.604    0.570    1.513    0.454
  0.90- 0.86      174      174       88                2.0         115.02      0.43     0.469    0.452    1.075    0.606
  0.86- 0.83      193      193       96                2.0         115.99      0.48     0.516    0.481    1.235    0.610
  0.83- 0.80      146      146       74                2.0         125.16      0.50     0.606    0.588    1.367    0.290
--------------------------------------------------------------------------------------------------------------------------
  5.25- 0.80     1742     1740      871                2.0         574.41      1.06     0.184    0.177    0.283    0.992
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.25- 1.78      161      215       81    37.7        2.0        3262.00      3.70     0.052    0.051    0.073    0.998
  1.78- 1.39      171      215       87    40.5        2.0         663.18      2.23     0.170    0.165    0.251    0.972
  1.39- 1.22      177      215       87    40.5        2.0         425.56      2.13     0.228    0.221    0.362    0.936
  1.22- 1.09      191      215       96    44.7        2.0         705.75      2.90     0.202    0.195    0.320    0.938
  1.09- 1.01      159      215       79    36.7        2.0         248.39      1.29     0.350    0.338    0.594    0.917
  1.01- 0.95      194      215       98    45.6        2.0         173.90      1.09     0.437    0.416    0.973    0.699
  0.95- 0.90      174      215       85    39.5        2.0          96.90      0.70     0.604    0.570    1.513    0.454
  0.90- 0.86      174      215       88    40.9        2.0         115.02      0.72     0.469    0.452    1.075    0.606
  0.86- 0.83      193      215       96    44.7        2.0         115.99      0.75     0.516    0.481    1.235    0.610
  0.83- 0.80      146      218       74    33.9        2.0         125.16      0.79     0.606    0.588    1.367    0.290
--------------------------------------------------------------------------------------------------------------------------
  5.25- 0.80     1740     2153      871    40.5        2.0         574.41      1.63     0.184    0.177    0.283    0.992
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_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:
      -0.000300   -0.002715   -0.000687   (  0.000003    0.000004    0.000001 )
      -0.003710   -0.000152    0.000248   (  0.000002    0.000003    0.000001 )
      -0.000875    0.001650   -0.001119   (  0.000003    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000300   -0.002715   -0.000687   (  0.000003    0.000004    0.000001 )
      -0.003710   -0.000152    0.000248   (  0.000002    0.000003    0.000001 )
      -0.000875    0.001650   -0.001119   (  0.000003    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.573(6)  7.892(6) 18.806(18)       
      89.76(8)  92.96(7)  89.70(7)   
      V = 974(1) 
    unit cell:
       6.585(5)  7.907(11) 18.74(2)       
      90.0      93.05(11)  90.0     
      V = 974(2) 
Point group changed...
Laue class: 2/m (b-unique) - Friedel mate is different
Point group: m (b-unique)
Lattice type: I-lattice (extinction condition applied)

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

Run 1 Omega scan: (-62.000 - -19.750,169 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=-81.0000 max=12298.0000
PROFFIT INFO: signal sum lp corr: min=-0.8702 max=48.8571
PROFFIT INFO: background sum: min=0.0000 max=2759.0000
PROFFIT INFO: background sum sig2: min=65.0000 max=3093.0000
PROFFIT INFO: num of signal pixels: min=65 max=423
PROFFIT INFO: Inet: min=-296.8836 max=48857.0859
PROFFIT INFO: sig(Inet): min=11.5120 max=596.9930
PROFFIT INFO: Inet/sig(Inet): min=-2.29 max=98.19
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      732    1420    1834    2048    2190    2392    2524    2588    2610    2622    2622
Percent     27.9    54.2    69.9    78.1    83.5    91.2    96.3    98.7    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1749    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         1749    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     48857-      2414            88          7620.82          24.23     100.00
      2359-       975            88          1466.44           7.23     100.00
       971-       608            88           784.79           3.89      85.23
       605-       406            88           508.53           2.83      30.68
       405-       264            88           327.75           1.88       5.68
       263-       161            88           213.56           1.26       0.00
       161-        84            88           125.43           0.90       2.27
        83-        22            88            48.70           0.37       1.14
        21-       -53            88           -16.55          -0.20       0.00
       -53-      -297            88          -132.95          -0.84       0.00
------------------------------------------------------------------------------------
     48857-      -297           880          1094.65           4.16      32.50
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.06-      1.71            88          6091.11          20.55       86.36
      1.70-      1.38            88          1115.57           4.69       52.27
      1.38-      1.21            88           725.57           3.69       52.27
      1.21-      1.10            88          1438.00           5.35       56.82
      1.10-      1.01            88           416.30           1.84       26.14
      1.01-      0.96            88           340.35           1.61       18.18
      0.95-      0.91            88           201.46           0.99       11.36
      0.91-      0.86            88           238.45           1.14        9.09
      0.86-      0.83            88           192.47           0.86        9.09
      0.83-      0.80            88           187.23           0.84        3.41
------------------------------------------------------------------------------------
      5.06-      0.80           880          1094.65           4.16       32.50
 
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_7296\plots_red\exp_7296_auto_absscale.dat
Started at Thu Sep 19 11:44:55 2024
Sorting 880 observations
62 unique observations with >     7.00 F2/sig(F2)
880 observations in 1 runs
Run #  start #  end #  total #
    1       2     166     165
Total number of frames 165
Maximum number of 62 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
880 observations in 1 runs
Run #  start #  end #  total #
    1       0      55      56
Total number of frames 56
130 observations >     7.00 F2/sig(F2)
130 observations in 1 runs
Run #  start #  end #  total #
    1       3      54      52
Total number of frames 52
Frame #9 of 52 skipped from refinement
Frame #11 of 52 skipped from refinement
Frame #12 of 52 skipped from refinement
Frame #23 of 52 skipped from refinement
Frame #24 of 52 skipped from refinement
Frame #27 of 52 skipped from refinement
Frame #32 of 52 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 130 removed 12 = 118, unique = 57)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:0; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
118 observations in 1 runs
Run #  start #  end #  total #
    1       3      54      52
Total number of frames 52
Frame #9 of 52 skipped from refinement
Frame #11 of 52 skipped from refinement
Frame #12 of 52 skipped from refinement
Frame #23 of 52 skipped from refinement
Frame #24 of 52 skipped from refinement
Frame #27 of 52 skipped from refinement
Frame #32 of 52 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
57 unique data precomputed (should be 57)
57 unique data with 118 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 118 removed 0 = 118, unique = 57)
57 unique data precomputed (should be 57)
57 unique data with 118 observations
RMS deviation of equivalent data = 0.06598
Rint = 0.05892
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05892,  wR=   0.06646
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05503,  wR=   0.06230,  Acormin=0.925,  Acormax=1.055, Acor_av=0.987
 F test:    Probability=0.576, F=     1.052
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05446,  wR=   0.06178,  Acormin=0.921,  Acormax=1.061, Acor_av=0.987
 F test:    Probability=0.522, F=     1.017
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05051,  wR=   0.05551,  Acormin=0.892,  Acormax=1.075, Acor_av=0.989
 F test:    Probability=0.563, F=     1.048
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.04867,  wR=   0.05435,  Acormin=0.896,  Acormax=1.086, Acor_av=0.989
 F test:    Probability=0.572, F=     1.057
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04788,  wR=   0.05318,  Acormin=0.892,  Acormax=1.084, Acor_av=0.990
 F test:    Probability=0.000, F=     0.918

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:    0.15488
There are 45 active scales (one needs to be fixed)
Refinement control: frame scale #29 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 49 pars with 1225 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.06598
Using Levenberg-Marquardt:    0.00010
New wR=   0.05348
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05892 with corrections    0.04958
Rint for all data:        0.15488 with corrections    0.14858
0 observations identified as outliers and rejected
Cycle 2
wR=   0.05348
Using Levenberg-Marquardt:    0.00001
New wR=   0.05329
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05892 with corrections    0.04965
Rint for all data:        0.15488 with corrections    0.14849
0 observations identified as outliers and rejected
Cycle 3
wR=   0.05329
Using Levenberg-Marquardt:    0.00000
New wR=   0.05300
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05892 with corrections    0.04955
Rint for all data:        0.15488 with corrections    0.14839
0 observations identified as outliers and rejected
Cycle 4
wR=   0.05300
Using Levenberg-Marquardt:    0.00000
New wR=   0.05285
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05892 with corrections    0.04949
Rint for all data:        0.15488 with corrections    0.14836
0 observations identified as outliers and rejected
Cycle 5
wR=   0.05285
Using Levenberg-Marquardt:    0.00000
New wR=   0.05277
There are 7 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05892 with corrections    0.04947
Rint for all data:        0.15488 with corrections    0.14835
0 observations identified as outliers and rejected
Final wR=   0.05277
Final frame scales: Min=  0.8075 Max=  1.0516
Final absorption correction factors: Amin=  0.8417 Amax=  1.2329
PROFFIT INFO: Inet (after scale3 abspack): min=-321.7993 max=46180.4102
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=12.0860 max=566.1212

******************************************************************************
*                 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_7296\exp_7296_auto.tmp
Laue: 2, Friedel: 0
Min/max for: run:1/1 frame:3/167
880 reflections read from tmp file
806 reflections are rejected (4 as outliers, 802 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     37

Initial Chi^2=   0.98852
Cycle 1, Chi^2=   0.99244
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.06607*<F2>)^2
Cycle 2, Chi^2=   0.99980
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.06953*<F2>)^2
Cycle 3, Chi^2=   0.99999
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.06970*<F2>)^2
Final Chi^2=   0.99999
Final error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.06970*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     46180-      2410            88          7734.32          11.14     100.00
      2377-       996            88          1490.90           6.10     100.00
       976-       607            88           781.50           3.65      76.14
       601-       417            88           510.58           2.69      22.73
       416-       261            88           326.25           1.81       3.41
       260-       163            88           213.05           1.21       0.00
       162-        87            88           125.09           0.88       2.27
        84-        21            88            48.47           0.65       3.41
        20-       -50            88           -16.01          -2.00       0.00
       -51-      -322            88          -132.02          -0.70       0.00
------------------------------------------------------------------------------------
     46180-      -322           880          1108.21           2.54      30.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.06-      1.71            88          6163.25           8.56       85.23
      1.70-      1.38            88          1123.91           3.82       51.14
      1.38-      1.21            88           735.72           2.86       47.73
      1.21-      1.10            88          1473.13           4.01       52.27
      1.10-      1.01            88           421.76           1.68       23.86
      1.01-      0.96            88           342.10           1.39       15.91
      0.95-      0.91            88           204.18           0.80        7.95
      0.91-      0.86            88           238.60           0.64        9.09
      0.86-      0.83            88           190.57           0.69        9.09
      0.83-      0.80            88           188.92           0.98        5.68
------------------------------------------------------------------------------------
      5.06-      0.80           880          1108.21           2.54       30.80
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.06-      1.71            88          6163.25           8.56       85.23
      5.06-      1.38           176          3643.58           6.19       68.18
      5.06-      1.21           264          2674.29           5.08       61.36
      5.06-      1.10           352          2374.00           4.81       59.09
      5.06-      1.01           440          1983.55           4.19       52.05
      5.06-      0.96           528          1709.98           3.72       46.02
      5.06-      0.91           616          1494.86           3.30       40.58
      5.06-      0.86           704          1337.83           2.97       36.65
      5.06-      0.83           792          1210.36           2.72       33.59
      5.06-      0.80           880          1108.21           2.54       30.80
------------------------------------------------------------------------------------
      5.06-      0.80           880          1108.21           2.54       30.80
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:46180.410,used system gain:1.0)!

Without outlier rejection...
Rint      0.334; Rsigma      0.207:  data 880  -> merged 841
With outlier rejection (microED)...
Rint      0.332; Rsigma      0.207:  data 880  -> merged 841
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.585, 7.907, 18.737), (alpha, beta, gamma) = (90.000, 93.048, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800128, 5.055952


completeness table (Point group: Im (b-unique))

   range              data     theory  redun    '%'       total
  18.82 -    1.78       81      215     1.04    37.67       84
   1.76 -    1.39       84      215     1.04    39.07       87
   1.39 -    1.21       89      215     1.07    41.40       95
   1.21 -    1.09       90      215     1.06    41.86       95
   1.09 -    1.01       74      215     1.03    34.42       76
   1.01 -    0.95       95      215     1.06    44.19      101
   0.95 -    0.90       84      215     1.05    39.07       88
   0.90 -    0.86       72      215     1.03    33.49       74
   0.86 -    0.83       95      215     1.06    44.19      101
   0.83 -    0.80       78      218     1.04    35.78       81
 ---------------------------------------------------------------
  18.82 -    0.80      842     2153     1.05    39.11      882

Completeness
direct cell (a, b, c) = (6.585, 7.907, 18.737), (alpha, beta, gamma) = (90.000, 93.048, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800128, 5.055952


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

   range              data     theory  redun    '%'       total
  18.82 -    1.79       42      107     1.98    39.25       83
   1.78 -    1.39       43      107     2.02    40.19       87
   1.39 -    1.22       44      107     2.09    41.12       92
   1.22 -    1.10       48      107     1.98    44.86       95
   1.09 -    1.02       38      107     1.97    35.51       75
   1.02 -    0.95       51      107     2.00    47.66      102
   0.95 -    0.91       42      107     2.02    39.25       85
   0.90 -    0.87       39      107     1.92    36.45       75
   0.87 -    0.83       52      107     2.02    48.60      105
   0.83 -    0.80       41      116     2.02    35.34       83
 ---------------------------------------------------------------
  18.82 -    0.80      440     1079     2.00    40.78      882
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:44:54 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


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


Original cell in Angstroms and degrees: 

   6.571802   7.883442  18.815203  89.7574  92.9196  89.7697 

    1740 Reflections read from file exp_7296_auto.hkl

     233 Reflections used for space-group determination (up to diffraction limit of 1.57A); mean (I/sigma) =    8.30


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


N (total) =           0    112    114    114    114    170    156    149    233


N (int>3sigma) =      0     43     50     47      0     70     62     60     91


Mean intensity =    0.0   29.6   25.6   26.6    0.0   27.2   18.3   24.0   24.2


Mean int/sigma =    0.0    8.5    9.7    9.3   -0.0    9.2    8.0    8.7    8.3

Lattice type: I chosen          Volume:       973.50

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.572    7.883   10.548  111.63  105.34   90.23 

Niggli form:     a.a =    43.189      b.b =    62.149      c.c =   111.270
                 b.c =   -30.656      a.c =   -18.341      a.b =    -0.208 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.467    MONOCLINIC I-lattice R(int) = 0.076 [   115] Vol =    973.5
Cell:    6.572   7.883  18.815   89.76   92.92   89.77    Volume:       973.50
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.065 [    57] Vol =    486.8
Cell:    6.572   7.883  10.548  111.63  105.34   90.23    Volume:       486.75
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    112    114    114    114    170    156    149    233


N (int>3sigma) =      0     43     50     47      0     70     62     60     91


Mean intensity =    0.0   29.6   25.6   26.6    0.0   27.2   18.3   24.0   24.2


Mean int/sigma =    0.0    8.5    9.7    9.3   -0.0    9.2    8.0    8.7    8.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.798 [expected .968 centrosym and .736 non-centrosym]

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


 N         6     8     4
 N I>3s    4     2     3
 <I>    93.6   2.0 211.0
 <I/s>  51.4   1.7  44.5


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.137        3        6.572 7.883 18.815  89.76 92.92 89.77
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.137        3        20.243 7.883 6.572  89.77 111.84 89.85
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.137        3        18.815 7.883 20.243  89.85 161.08 90.24
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.064       55        6.572 7.883 18.815  89.76 92.92 89.77
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.064       55        20.243 7.883 6.572  89.77 111.84 89.85
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.065       59        18.815 7.883 20.243  89.85 161.08 90.24

 Ia		 m		 Monoclinic

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

TITL exp_7296_auto in Ia 
REM Ia (#9 in standard setting)
CELL 0.02510   6.571802   7.883442  18.815203  89.7574  92.9196  89.7697
ZERR   14.00   0.009184   0.011505   0.019430   0.0995   0.1023   0.1221
LATT -2
SYMM  x+1/2,-y, z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5852 7.9071 18.7366 90.0000 93.0480 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 869,
number of exluded refl during loading tmp file: 11 and computing M\ISYM: 0
number of batches: 163
Resolution range: ( 5.055 - 0.801)
number of symmetry operations: 4
number of primitive operations: 2
space group: 9 I1a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PGm
symmetry 1  X,  Y,  Z

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

symmetry 3  X+1/2,  Y+1/2,  Z+1/2

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_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: Im (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     46180-     2436       91       91        85       1.1        7503.17      10.59    0.387    0.387    0.547
      2436-      996       85       85        84       1.0        1492.11       6.07    0.116    0.116    0.164
       996-      601       91       91        84       1.1         783.18       3.69    0.151    0.151    0.214
       601-      382       92       92        84       1.1         502.49       2.69    0.147    0.147    0.208
       382-      251       87       87        84       1.0         313.58       1.68    0.412    0.412    0.582
       251-      163       90       90        84       1.1         207.07       1.19    0.672    0.672    1.032
       163-       83       87       87        84       1.0         124.95       0.87    0.481    0.481    0.705
        83-       21       86       86        84       1.0          47.52       0.66    0.927    0.927    1.814
        21-      -50       86       86        84       1.0         -16.55      -1.74    1.000    1.000    0.000
       -50-     -322       85       85        84       1.0        -133.40      -0.70    0.456    0.456    0.000
-----------------------------------------------------------------------------------------------------------------
     46180-     -322      880      880       841       1.0        1108.21       2.54    0.332    0.332    0.477
 

Statistics vs resolution - point group symmetry: Im (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.06- 1.76       82       82       80                1.0        6415.27      8.73     0.091    0.091    0.129    0.982
  1.76- 1.39       88       88       85                1.0        1255.73      4.01     0.183    0.183    0.258    0.934
  1.39- 1.21       94       94       88                1.1         738.91      2.90     0.197    0.197    0.297    0.944
  1.21- 1.09       95       95       90                1.1        1369.35      3.74     0.445    0.445    0.629    0.444
  1.09- 1.01       77       77       75                1.0         339.91      1.65     0.094    0.094    0.133    0.982
  1.01- 0.95      100      100       94                1.1         442.15      1.58     0.190    0.190    0.278    0.917
  0.95- 0.90       88       88       84                1.0         192.87      0.78     0.296    0.296    0.509    0.820
  0.90- 0.86       74       74       72                1.0         239.50      0.51     0.351    0.351    0.496    0.801
  0.86- 0.83      102      102       96                1.1         184.09      0.84     0.457    0.457    0.647    0.599
  0.83- 0.80       80       80       77                1.0         190.83      0.81     0.311    0.311    0.447    0.809
--------------------------------------------------------------------------------------------------------------------------
  5.06- 0.80      880      880      841                1.0        1108.21      2.54     0.332    0.332    0.477    0.523
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Im (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.06- 1.76       82      215       80    37.2        1.0        6415.27      8.93     0.091    0.091    0.129    0.982
  1.76- 1.39       88      215       85    39.5        1.0        1255.73      4.10     0.183    0.183    0.258    0.934
  1.39- 1.21       94      215       88    40.9        1.1         738.91      3.00     0.197    0.197    0.297    0.944
  1.21- 1.09       95      215       90    41.9        1.1        1369.35      4.79     0.445    0.445    0.629    0.444
  1.09- 1.01       77      215       75    34.9        1.0         339.91      1.68     0.094    0.094    0.133    0.982
  1.01- 0.95      100      215       94    43.7        1.1         442.15      1.70     0.190    0.190    0.278    0.917
  0.95- 0.90       88      215       84    39.1        1.0         192.87      0.85     0.296    0.296    0.509    0.820
  0.90- 0.86       74      215       72    33.5        1.0         239.50      0.56     0.351    0.351    0.496    0.801
  0.86- 0.83      102      215       96    44.7        1.1         184.09      0.91     0.457    0.457    0.647    0.599
  0.83- 0.80       80      215       77    35.8        1.0         190.83      0.88     0.311    0.311    0.447    0.809
--------------------------------------------------------------------------------------------------------------------------
  5.06- 0.80      880     2150      841    39.1        1.0        1108.21      2.74     0.332    0.332    0.477    0.523
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.06- 1.78       81      107       41    38.3        2.0        6494.62     12.95     0.044    0.043    0.061    0.997
  1.78- 1.39       87      107       43    40.2        2.0        1224.06      5.52     0.138    0.134    0.191    0.970
  1.39- 1.22       94      107       45    42.1        2.1         783.27      4.87     0.162    0.156    0.230    0.943
  1.22- 1.09       93      107       47    43.9        2.0        1395.58      6.41     0.302    0.235    0.356    0.771
  1.09- 1.02       75      107       38    35.5        2.0         337.14      2.30     0.316    0.310    0.481    0.776
  1.02- 0.95      102      107       51    47.7        2.0         428.08      2.35     0.276    0.264    0.432    0.921
  0.95- 0.90       85      107       42    39.3        2.0         195.46      1.43     0.496    0.472    0.886    0.517
  0.90- 0.87       75      107       39    36.4        1.9         262.69      1.56     0.354    0.341    0.545    0.633
  0.87- 0.83      105      107       52    48.6        2.0         174.04      1.07     0.434    0.405    0.790    0.761
  0.83- 0.80       83      114       41    36.0        2.0         189.33      1.24     0.542    0.522    0.953    0.352
--------------------------------------------------------------------------------------------------------------------------
  5.06- 0.80      880     1077      439    40.8        2.0        1108.21      3.92     0.150    0.137    0.200    0.989
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7296/exp_7296_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 880 reflections on 169 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1945 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1466 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 11:44:56 2024)
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
AC6 unit cell: 6.57180 7.88344 18.81520 89.75740 92.91960 89.76967
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_7296\struct\olex2_exp_7296_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\exp_7296_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 11:45:15 2024)
ID: 16048; threads 62; handles 1563; mem 747904.00 (6121744.00)kB; time: 2d 23h 49m 20s

MEMORY INFO: Memory PF:12552.0, Ph:7612.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:730.4,peak PF: 966.5, WS: 344.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 

Process information (Thu Sep 19 11:45:16 2024)
ID: 16048; threads 62; handles 1564; mem 771712.00 (6120284.00)kB; time: 2d 23h 49m 20s

MEMORY INFO: Memory PF:12580.0, Ph:7636.0, V:5976.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:755.9,peak PF: 966.5, WS: 369.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 174.0 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 11:45:16 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.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_7296\exp_7296.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:45:16 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: 1320 peaks in the peak location table
1320 peak locations are merged to 336 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 336 unindexed peaks to the CrysAlis peak table (336 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:45:18 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...
247 peak differences on 189 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739118!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  2:   2 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
UM TTTSOLUTION  3:   3 16(sub) 15(all), mC(30, 2)    3.18   47.84    2.17  89.83 103.33  89.16 pr:    160.48, r:     320.96
UM TTTSOLUTION  4:   4 16(sub) 15(all), aP(31, 0)    3.58   15.24   20.46  83.30  87.87  89.94 pr:   1109.31, r:    1109.31
UM TTTSOLUTION  5:   5 16(sub) 14(all), mC(30, 2)    3.05  121.06    2.79  90.09  91.19  89.17 pr:    516.38, r:    1032.76
UM TTTSOLUTION  6:   6 16(sub) 14(all), mI(27, 2)   95.30    2.83  113.04  90.01 101.71  90.40 pr:  14933.68, r:   29867.36
UM TTTSOLUTION  7:   7 16(sub) 13(all), mI(43, 2)    2.17   54.53    3.30  89.59  91.75  89.53 pr:    194.67, r:     389.33
Peak table: 247(sub) 247(all)
Best cell:    23 indexed, Niggli aP(31, 0):    50.52    56.43    58.49    84.52    70.63    88.97 prim: 156587.89, red:  156587.89
UM TTTSOLUTION  1:   8 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  2:   9 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
UM TTTSOLUTION  3:  10 16(sub) 15(all), mC(30, 2)    3.18   47.84    2.17  89.83 103.33  89.16 pr:    160.48, r:     320.96
UM TTTSOLUTION  4:  11 16(sub) 15(all), aP(31, 0)    3.58   15.24   20.46  83.30  87.87  89.94 pr:   1109.31, r:    1109.31
UM TTTSOLUTION  5:  12 16(sub) 14(all), mC(30, 2)    3.05  121.06    2.79  90.09  91.19  89.17 pr:    516.38, r:    1032.76
UM TTTSOLUTION  6:  13 16(sub) 14(all), mI(27, 2)   95.30    2.83  113.04  90.01 101.71  90.40 pr:  14933.68, r:   29867.36
UM TTTSOLUTION  7:  14 16(sub) 13(all), mI(43, 2)    2.17   54.53    3.30  89.59  91.75  89.53 pr:    194.67, r:     389.33
Peak table: 247(sub) 247(all)
Best cell:    23 indexed, Niggli aP(31, 0):    50.52    56.43    58.49    84.52    70.63    88.97 prim: 156587.89, red:  156587.89
UM TTTSOLUTION  1:  15 16(sub) 20(all), aP(31, 0)    2.77    3.21    5.67  80.11  84.87  87.65 pr:     49.51, r:      49.51
UM TTTSOLUTION  2:  16 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  3:  17 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
UM TTTSOLUTION  4:  18 16(sub) 15(all), mC(30, 2)    3.18   47.84    2.17  89.83 103.33  89.16 pr:    160.48, r:     320.96
UM TTTSOLUTION  5:  19 16(sub) 15(all), aP(31, 0)    3.58   15.24   20.46  83.30  87.87  89.94 pr:   1109.31, r:    1109.31
UM TTTSOLUTION  6:  20 16(sub) 14(all), mC(30, 2)    3.05  121.06    2.79  90.09  91.19  89.17 pr:    516.38, r:    1032.76
UM TTTSOLUTION  7:  21 16(sub) 14(all), mI(27, 2)   95.30    2.83  113.04  90.01 101.71  90.40 pr:  14933.68, r:   29867.36
Peak table: 247(sub) 247(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.77     3.21     5.67    80.11    84.87    87.65 prim:     49.51, red:      49.51
UM TTTSOLUTION  1:  22 16(sub) 20(all), aP(31, 0)    2.77    3.21    5.67  80.11  84.87  87.65 pr:     49.51, r:      49.51
UM TTTSOLUTION  2:  23 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  3:  24 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
UM TTTSOLUTION  4:  25 16(sub) 15(all), mC(30, 2)    3.18   47.84    2.17  89.83 103.33  89.16 pr:    160.48, r:     320.96
UM TTTSOLUTION  5:  26 16(sub) 15(all), aP(31, 0)    3.58   15.24   20.46  83.30  87.87  89.94 pr:   1109.31, r:    1109.31
UM TTTSOLUTION  6:  27 16(sub) 14(all), mC(30, 2)    3.05  121.06    2.79  90.09  91.19  89.17 pr:    516.38, r:    1032.76
UM TTTSOLUTION  7:  28 16(sub) 14(all), mI(27, 2)   95.30    2.83  113.04  90.01 101.71  90.40 pr:  14933.68, r:   29867.36
Peak table: 247(sub) 247(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.77     3.21     5.67    80.11    84.87    87.65 prim:     49.51, red:      49.51
UM TTTSOLUTION  1:  29 24(sub) 24(all), aP(44, 0)    7.65    8.36   10.26 108.98 108.46  90.43 pr:    584.13, r:     584.13
UM TTTSOLUTION  2:  30 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  3:  31 24(sub) 20(all), aP(31, 0)    3.44    4.24    4.62  80.88  85.80  80.93 pr:     65.56, r:      65.56
UM TTTSOLUTION  4:  32 20(sub) 17(all), mP(34, 1)    3.83   47.77    9.09  90.36  98.73  90.12 pr:   1643.91, r:    1643.91
UM TTTSOLUTION  5:  33 17(sub) 17(all), aP(44, 0)    3.92    8.91   47.88  90.31  91.32  97.99 pr:   1655.19, r:    1655.19
UM TTTSOLUTION  6:  34 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
Peak table: 247(sub) 247(all)
Best cell:    24 indexed, Niggli aP(44, 0):     7.65     8.36    10.26   108.98   108.46    90.43 prim:    584.13, red:     584.13
UM TTTSOLUTION  1:  35 24(sub) 24(all), aP(44, 0)    7.65    8.36   10.26 108.98 108.46  90.43 pr:    584.13, r:     584.13
UM TTTSOLUTION  2:  36 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  3:  37 24(sub) 20(all), aP(31, 0)    3.44    4.24    4.62  80.88  85.80  80.93 pr:     65.56, r:      65.56
UM TTTSOLUTION  4:  38 20(sub) 17(all), mP(34, 1)    3.83   47.77    9.09  90.36  98.73  90.12 pr:   1643.91, r:    1643.91
UM TTTSOLUTION  5:  39 17(sub) 17(all), aP(44, 0)    3.92    8.91   47.88  90.31  91.32  97.99 pr:   1655.19, r:    1655.19
UM TTTSOLUTION  6:  40 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
Peak table: 247(sub) 247(all)
Best cell:    24 indexed, Niggli aP(44, 0):     7.65     8.36    10.26   108.98   108.46    90.43 prim:    584.13, red:     584.13
UM TTTSOLUTION  1:  41 24(sub) 24(all), aP(44, 0)    7.65    8.36   10.26 108.98 108.46  90.43 pr:    584.13, r:     584.13
UM TTTSOLUTION  2:  42 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  3:  43 24(sub) 20(all), aP(31, 0)    3.44    4.24    4.62  80.88  85.80  80.93 pr:     65.56, r:      65.56
UM TTTSOLUTION  4:  44 20(sub) 17(all), mP(34, 1)    3.83   47.77    9.09  90.36  98.73  90.12 pr:   1643.91, r:    1643.91
UM TTTSOLUTION  5:  45 17(sub) 17(all), aP(44, 0)    3.92    8.91   47.88  90.31  91.32  97.99 pr:   1655.19, r:    1655.19
UM TTTSOLUTION  6:  46 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
Peak table: 247(sub) 247(all)
Best cell:    24 indexed, Niggli aP(44, 0):     7.65     8.36    10.26   108.98   108.46    90.43 prim:    584.13, red:     584.13
UM TTTSOLUTION  1:  47 24(sub) 24(all), aP(44, 0)    7.65    8.36   10.26 108.98 108.46  90.43 pr:    584.13, r:     584.13
UM TTTSOLUTION  2:  48 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  3:  49 24(sub) 20(all), aP(31, 0)    3.44    4.24    4.62  80.88  85.80  80.93 pr:     65.56, r:      65.56
UM TTTSOLUTION  4:  50 20(sub) 17(all), mP(34, 1)    3.83   47.77    9.09  90.36  98.73  90.12 pr:   1643.91, r:    1643.91
UM TTTSOLUTION  5:  51 17(sub) 17(all), aP(44, 0)    3.92    8.91   47.88  90.31  91.32  97.99 pr:   1655.19, r:    1655.19
UM TTTSOLUTION  6:  52 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
Peak table: 247(sub) 247(all)
Best cell:    24 indexed, Niggli aP(44, 0):     7.65     8.36    10.26   108.98   108.46    90.43 prim:    584.13, red:     584.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  53 25(sub) 29(all), aP(31, 0)    3.85    6.34    8.91  87.45  81.25  78.54 pr:    210.61, r:     210.61
UM TTTSOLUTION  2:  54 24(sub) 24(all), aP(44, 0)    7.65    8.36   10.26 108.98 108.46  90.43 pr:    584.13, r:     584.13
UM TTTSOLUTION  3:  55 23(sub) 21(all), aP(31, 0)   50.52   56.43   58.49  84.52  70.63  88.97 pr: 156587.89, r:  156587.89
UM TTTSOLUTION  4:  56 24(sub) 20(all), aP(31, 0)    3.44    4.24    4.62  80.88  85.80  80.93 pr:     65.56, r:      65.56
UM TTTSOLUTION  5:  57 18(sub) 18(all), mC(28, 2)    3.89   98.57    8.95  90.21  99.46  89.94 pr:   1689.67, r:    3379.35
UM TTTSOLUTION  6:  58 18(sub) 16(all), mC(30, 2)    3.91   54.24    2.33  90.49 107.22  89.79 pr:    235.36, r:     470.71
Peak table: 247(sub) 247(all)
Best cell:    25 indexed, Niggli aP(31, 0):     3.85     6.34     8.91    87.45    81.25    78.54 prim:    210.61, red:     210.61
UM TTTSOLUTION  1:  59 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTTSOLUTION  1:  60 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTTSOLUTION  1:  61 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTTSOLUTION  1:  62 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTTSOLUTION  1:  64 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  65 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
UM TTTSOLUTION  1:  66 47(sub) 39(all), oI(42, 4)    6.50    8.10   18.41  90.79  90.93  90.05 pr:    484.66, r:     969.31
Peak table: 247(sub) 247(all)
Best cell:    47 indexed, Niggli oI(42, 4):     6.50     8.10    18.41    90.79    90.93    90.05 prim:    484.66, red:     969.31
Make subset: 0.00003
Make T-vectors: 0.06004
Make unit cell: 0.18363
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 247 (total:247,skipped:0) (22.67%)
   UB - matrix:
      -0.000367    0.002007   -0.001368   (  0.000005    0.000005    0.000002 )
       0.004042    0.000359    0.000538   (  0.000005    0.000005    0.000002 )
      -0.000379   -0.002680   -0.002296   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.549(19)   7.93(2) 10.57(3)       
      112.2(3)    105.7(3)  90.0(2)  
      V = 486(3) 
UB fit with 56 obs out of 247 (total:247,skipped:0) (22.67%)
   UB - matrix:
      -0.000378    0.002015   -0.001376   (  0.000009    0.000008    0.000005 )
       0.003980    0.000404    0.000506   (  0.000011    0.000010    0.000006 )
      -0.000268   -0.002758   -0.002245   (  0.000015    0.000014    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.549(19)   7.93(2) 10.57(3)       
      112.2(3)    105.7(3)  90.0(2)  
      V = 486(3) 
UB fit with 63 obs out of 247 (total:247,skipped:0) (25.51%)
   UB - matrix:
      -0.000371    0.002008   -0.001371   (  0.000006    0.000006    0.000004 )
       0.003968    0.000410    0.000500   (  0.000007    0.000007    0.000005 )
      -0.000263   -0.002762   -0.002244   (  0.000010    0.000010    0.000007 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.564(13)   7.950(19) 10.59(3)        
      112.4(2)    105.40(19)  90.17(18) 
      V = 489(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 247 (total:247,skipped:0) (22.67%)
   UB - matrix:
      -0.000378    0.002015   -0.001376   (  0.000009    0.000008    0.000005 )
       0.003980    0.000404    0.000506   (  0.000011    0.000010    0.000006 )
      -0.000268   -0.002758   -0.002245   (  0.000015    0.000014    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.549(19)   7.93(2) 10.57(3)       
      112.2(3)    105.7(3)  90.0(2)  
      V = 486(3) 
   No constraint
   UB - matrix:
      -0.000305   -0.002706   -0.000691   (  0.000014    0.000017    0.000006 )
      -0.003776   -0.000085    0.000267   (  0.000014    0.000017    0.000006 )
      -0.000785    0.001559   -0.001139   (  0.000020    0.000024    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000305   -0.002706   -0.000691   (  0.000014    0.000017    0.000006 )
      -0.003776   -0.000085    0.000267   (  0.000014    0.000017    0.000006 )
      -0.000785    0.001559   -0.001139   (  0.000020    0.000024    0.000008 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 39 obs out of 247 (total:247,skipped:0) (15.79%)
    unit cell:
       6.49(2)  8.04(5) 18.47(12)       
      91.0(5)  91.1(4)  89.6(4)   
      V = 963(9) 
    unit cell:
       6.453(14)  8.11(6) 18.40(5)       
      90.0       90.0     90.0     
      V = 963(8) 
   No constraint
   UB - matrix:
      -0.000303   -0.002711   -0.000688   (  0.000006    0.000007    0.000002 )
      -0.003719   -0.000146    0.000254   (  0.000007    0.000008    0.000002 )
      -0.000810    0.001590   -0.001134   (  0.000010    0.000012    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000303   -0.002711   -0.000688   (  0.000006    0.000007    0.000002 )
      -0.003719   -0.000146    0.000254   (  0.000007    0.000008    0.000002 )
      -0.000810    0.001590   -0.001134   (  0.000010    0.000012    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 336 (total:336,skipped:0) (36.90%)
    unit cell:
       6.578(12)  7.977(19) 18.60(5)        
      90.3(2)    92.01(18)  90.37(17) 
      V = 975(4) 
    unit cell:
       6.497(14)  8.19(4) 18.34(3)       
      90.0       90.0     90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
      -0.000309   -0.002707   -0.000686   (  0.000004    0.000006    0.000002 )
      -0.003715   -0.000153    0.000252   (  0.000005    0.000007    0.000002 )
      -0.000823    0.001602   -0.001130   (  0.000006    0.000010    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000309   -0.002707   -0.000686   (  0.000004    0.000006    0.000002 )
      -0.003715   -0.000153    0.000252   (  0.000005    0.000007    0.000002 )
      -0.000823    0.001602   -0.001130   (  0.000006    0.000010    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 128 obs out of 336 (total:336,skipped:0) (38.10%)
    unit cell:
       6.580(8)  7.971(15) 18.67(4)        
      90.09(17) 92.30(14)  90.40(14) 
      V = 978(3) 
    unit cell:
       6.539(14)  8.13(5) 18.41(5)       
      90.0       90.0     90.0     
      V = 978(7) 
   No constraint
   UB - matrix:
      -0.000307   -0.002709   -0.000686   (  0.000003    0.000005    0.000002 )
      -0.003714   -0.000154    0.000252   (  0.000004    0.000007    0.000002 )
      -0.000830    0.001612   -0.001129   (  0.000006    0.000009    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000307   -0.002709   -0.000686   (  0.000003    0.000005    0.000002 )
      -0.003714   -0.000154    0.000252   (  0.000004    0.000007    0.000002 )
      -0.000830    0.001612   -0.001129   (  0.000006    0.000009    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 132 obs out of 336 (total:336,skipped:0) (39.29%)
    unit cell:
       6.580(8)  7.952(15) 18.68(4)        
      89.99(16) 92.37(13)  90.32(13) 
      V = 977(3) 
    unit cell:
       6.532(14)  8.12(5) 18.41(5)       
      90.0       90.0     90.0     
      V = 977(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:45:19 2024)
*******************************************************************************************************


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

AUTO INFO: Dirax started...
247 peak differences on 189 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739119!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:   2 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
UM TTTSOLUTION  3:   3 21(sub) 18(all), aP(31, 0)    3.00    5.44   14.91  88.86  89.99  88.80 pr:    243.43, r:     243.43
UM TTTSOLUTION  4:   4 20(sub) 16(all), aP(31, 0)   30.62   46.31   67.09  87.36  77.94  73.31 pr:  89118.54, r:   89118.54
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTTSOLUTION  1:   5 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:   6 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
UM TTTSOLUTION  3:   7 21(sub) 18(all), aP(31, 0)    3.00    5.44   14.91  88.86  89.99  88.80 pr:    243.43, r:     243.43
UM TTTSOLUTION  4:   8 17(sub) 17(all), aP(44, 0)   19.43   26.10   32.12  98.01 106.35  92.04 pr:  15425.08, r:   15425.08
UM TTTSOLUTION  5:   9 20(sub) 16(all), aP(31, 0)   30.62   46.31   67.09  87.36  77.94  73.31 pr:  89118.54, r:   89118.54
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTTSOLUTION  1:  10 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  11 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  12 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  4:  13 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
UM TTTSOLUTION  5:  14 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
UM TTTSOLUTION  6:  15 19(sub) 20(all), aP(31, 0)   10.79   41.77   43.45  66.79  87.93  83.98 pr:  17901.34, r:   17901.34
UM TTTSOLUTION  7:  16 21(sub) 19(all), aP(31, 0)   10.62   25.54   40.19  81.77  85.56  83.29 pr:  10697.67, r:   10697.67
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTTSOLUTION  1:  17 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  18 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  19 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  4:  20 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
UM TTTSOLUTION  5:  21 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
UM TTTSOLUTION  6:  22 19(sub) 20(all), aP(31, 0)   10.79   41.77   43.45  66.79  87.93  83.98 pr:  17901.34, r:   17901.34
UM TTTSOLUTION  7:  23 21(sub) 19(all), aP(31, 0)   10.62   25.54   40.19  81.77  85.56  83.29 pr:  10697.67, r:   10697.67
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  25 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  26 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  4:  27 20(sub) 21(all), aP(31, 0)   16.84   18.12   26.90  75.14  74.82  80.42 pr:   7615.81, r:    7615.81
UM TTTSOLUTION  5:  28 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
UM TTTSOLUTION  6:  29 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
UM TTTSOLUTION  7:  30 19(sub) 20(all), aP(31, 0)   10.79   41.77   43.45  66.79  87.93  83.98 pr:  17901.34, r:   17901.34
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTTSOLUTION  1:  31 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  32 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  33 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  4:  34 20(sub) 21(all), aP(31, 0)   16.84   18.12   26.90  75.14  74.82  80.42 pr:   7615.81, r:    7615.81
UM TTTSOLUTION  5:  35 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
UM TTTSOLUTION  6:  36 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
UM TTTSOLUTION  7:  37 19(sub) 20(all), aP(31, 0)   10.79   41.77   43.45  66.79  87.93  83.98 pr:  17901.34, r:   17901.34
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  39 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  40 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  4:  41 19(sub) 21(all), aP(44, 0)    2.09    3.08   14.03  91.77  92.77 109.10 pr:     85.03, r:      85.03
UM TTTSOLUTION  5:  42 20(sub) 21(all), aP(31, 0)   16.84   18.12   26.90  75.14  74.82  80.42 pr:   7615.81, r:    7615.81
UM TTTSOLUTION  6:  43 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
UM TTTSOLUTION  7:  44 20(sub) 20(all), mC(27, 2)   37.70    2.94   33.80  89.72 115.80  89.96 pr:   1684.74, r:    3369.48
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTTSOLUTION  1:  45 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  46 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  47 30(sub) 24(all), aP(31, 0)   30.61   43.64   62.35  88.13  85.52  71.77 pr:  78881.39, r:   78881.39
UM TTTSOLUTION  4:  48 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  5:  49 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  51 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  52 30(sub) 24(all), aP(31, 0)   30.61   43.64   62.35  88.13  85.52  71.77 pr:  78881.39, r:   78881.39
UM TTTSOLUTION  4:  53 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  5:  54 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
UM TTTSOLUTION  1:  55 21(sub) 24(all), aP(44, 0)    3.28    5.45   15.94  91.13  92.13  97.06 pr:    282.66, r:     282.66
UM TTTSOLUTION  2:  56 21(sub) 24(all), aP(44, 0)   23.31   30.32   36.16 102.08 102.76 111.88 pr:  21897.50, r:   21897.50
UM TTTSOLUTION  3:  57 30(sub) 24(all), aP(31, 0)   30.61   43.64   62.35  88.13  85.52  71.77 pr:  78881.39, r:   78881.39
UM TTTSOLUTION  4:  58 26(sub) 22(all), aP(44, 0)   23.53   30.58   53.48  99.48  96.15 111.33 pr:  34766.28, r:   34766.28
UM TTTSOLUTION  5:  59 22(sub) 22(all), aP(44, 0)   47.87   61.50   67.74  93.52  99.70 111.64 pr: 181059.07, r:  181059.07
UM TTTSOLUTION  6:  60 22(sub) 21(all), aP(31, 0)   30.21   31.12   52.98  87.69  89.98  80.26 pr:  49062.29, r:   49062.29
Peak table: 247(sub) 247(all)
Best cell:    21 indexed, Niggli aP(44, 0):     3.28     5.45    15.94    91.13    92.13    97.06 prim:    282.66, red:     282.66
Make subset: 0.00003
Make T-vectors: 0.03650
Make unit cell: 0.17972
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 247 (total:247,skipped:0) (9.72%)
   UB - matrix:
       0.006615    0.002842   -0.000037   (  0.000003    0.000005    0.000002 )
      -0.003961    0.003559   -0.000304   (  0.000004    0.000007    0.000002 )
      -0.000305    0.000883    0.001546   (  0.000006    0.000009    0.000003 )
   M - matrix:
       0.000055    0.000003    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(3)  5.47(5) 15.94(3)       
      91.4(3)  93.1(3)  95.5(7)  
      V = 294(4) 
UB fit with 24 obs out of 247 (total:247,skipped:0) (9.72%)
   UB - matrix:
       0.006287    0.002810   -0.000014   (  0.000090    0.000021    0.000007 )
      -0.003964    0.003548   -0.000307   (  0.000089    0.000020    0.000007 )
      -0.000294    0.000868    0.001548   (  0.000034    0.000008    0.000003 )
   M - matrix:
       0.000055    0.000003    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(3)  5.47(5) 15.94(3)       
      91.4(3)  93.1(3)  95.5(7)  
      V = 294(4) 
UB fit with 24 obs out of 247 (total:247,skipped:0) (9.72%)
   UB - matrix:
       0.006346    0.002822   -0.000017   (  0.000077    0.000019    0.000006 )
      -0.004028    0.003535   -0.000300   (  0.000058    0.000014    0.000004 )
      -0.000335    0.000860    0.001551   (  0.000031    0.000008    0.000002 )
   M - matrix:
       0.000057    0.000003    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.36(2)  5.48(3) 15.91(3)       
      91.5(3)  92.6(3)  95.5(5)  
      V = 291(3) 
Primitive unit cell refinement
UB fit with 24 obs out of 247 (total:247,skipped:0) (9.72%)
   UB - matrix:
       0.006287    0.002810   -0.000014   (  0.000090    0.000021    0.000007 )
      -0.003964    0.003548   -0.000307   (  0.000089    0.000020    0.000007 )
      -0.000294    0.000868    0.001548   (  0.000034    0.000008    0.000003 )
   M - matrix:
       0.000055    0.000003    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(3)  5.47(5) 15.94(3)       
      91.4(3)  93.1(3)  95.5(7)  
      V = 294(4) 
   UB - matrix:
       0.006346    0.002822   -0.000017   (  0.000077    0.000019    0.000006 )
      -0.004028    0.003535   -0.000300   (  0.000058    0.000014    0.000004 )
      -0.000335    0.000860    0.001551   (  0.000031    0.000008    0.000002 )
   M - matrix:
       0.000057    0.000003    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 25 obs out of 247 (total:247,skipped:0) (10.12%)
    unit cell:
       3.36(2)  5.48(3) 15.91(3)       
      91.5(3)  92.6(3)  95.5(5)  
      V = 291(3) 
   UB - matrix:
       0.006336    0.002818   -0.000037   (  0.000150    0.000026    0.000010 )
      -0.004130    0.003582   -0.000300   (  0.000106    0.000019    0.000007 )
      -0.000263    0.000888    0.001546   (  0.000082    0.000014    0.000005 )
   M - matrix:
       0.000057    0.000003    0.000001   (  0.000002    0.000001    0.000000 )
       0.000003    0.000022    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 45 obs out of 336 (total:336,skipped:0) (13.39%)
    unit cell:
       3.33(4)  5.43(6) 15.96(6)       
      91.3(5)  92.8(6)  94.6(10) 
      V = 287(5) 
   UB - matrix:
       0.006314    0.002799   -0.000031   (  0.000131    0.000029    0.000010 )
      -0.004308    0.003577   -0.000305   (  0.000111    0.000025    0.000008 )
      -0.000262    0.000908    0.001542   (  0.000071    0.000016    0.000005 )
   M - matrix:
       0.000058    0.000002    0.000001   (  0.000002    0.000001    0.000000 )
       0.000002    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 336 (total:336,skipped:0) (14.58%)
    unit cell:
       3.29(4)  5.43(6) 16.00(6)       
      91.6(5)  93.3(6)  93.2(9)  
      V = 285(5) 
   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000130    0.000030    0.000008 )
      -0.004438    0.003577   -0.000303   (  0.000109    0.000025    0.000007 )
      -0.000249    0.000908    0.001537   (  0.000060    0.000014    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 336 (total:336,skipped:0) (14.58%)
    unit cell:
       3.29(4)  5.45(6) 16.07(4)       
      91.8(4)  93.8(5)  91.6(9)  
      V = 287(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 14.6%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 19.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 10.1%
FINDCENTERHKLSHIFT INFO: indexation on full set 14.9%; starting indexation 14.6%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000130    0.000030    0.000008 )
      -0.004438    0.003577   -0.000303   (  0.000109    0.000025    0.000007 )
      -0.000249    0.000908    0.001537   (  0.000060    0.000014    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 336 (total:336,skipped:0) (14.58%)
    unit cell:
       3.29(4)  5.45(6) 16.07(4)       
      91.8(4)  93.8(5)  91.6(9)  
      V = 287(5) 
   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000130    0.000030    0.000008 )
      -0.004438    0.003577   -0.000303   (  0.000109    0.000025    0.000007 )
      -0.000249    0.000908    0.001537   (  0.000060    0.000014    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 336 (total:336,skipped:0) (14.58%)
    unit cell:
       3.29(4)  5.45(6) 16.07(4)       
      91.8(4)  93.8(5)  91.6(9)  
      V = 287(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:45:20 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:45:20 2024)
*******************************************************************************************************

Bravais lattice type: P
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
1320 peak locations are merged to 336 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 336 unindexed peaks to the CrysAlis peak table (336 with profile info)

   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000130    0.000030    0.000008 )
      -0.004438    0.003577   -0.000303   (  0.000109    0.000025    0.000007 )
      -0.000249    0.000908    0.001537   (  0.000060    0.000014    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 336 (total:336,skipped:0) (14.58%)
    unit cell:
       3.29(4)  5.45(6) 16.07(4)       
      91.8(4)  93.8(5)  91.6(9)  
      V = 287(5) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 44 anorthic/triclinic P

	14.583 %(49/336)

       3.29(4)  5.45(6) 16.07(4)       
      91.8(4)  93.8(5)  91.6(9)  
      V = 287(5) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 11:45:20 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:45:21 2024)
ID: 16048; threads 62; handles 1563; mem 751336.00 (6121748.00)kB; time: 2d 23h 49m 26s

MEMORY INFO: Memory PF:12565.0, Ph:7677.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:733.7,peak PF: 966.5, WS: 346.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12567.0, Ph:7682.0, V:5980.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:735.5,peak PF: 966.5, WS: 347.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:45:21 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Data reduction with automatic settings
   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000130    0.000030    0.000008 )
      -0.004438    0.003577   -0.000303   (  0.000109    0.000025    0.000007 )
      -0.000249    0.000908    0.001537   (  0.000060    0.000014    0.000004 )
      3.28989 (    0.04098 )     5.45291 (    0.05949 )    16.07016 (    0.04496 )
     91.84360 (    0.45114 )    93.83406 (    0.48530 )    91.61316 (    0.94537 )
  V =       287.36
Selected cell (from UM rr/UM ttt/UM f):
44     3.2899     5.4529    16.0702    91.8436    93.8341    91.6132         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 3.28989 5.45291 16.07016 91.84360 93.83406 91.61316
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_crystal.ini)
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Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:45:22 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000130    0.000030    0.000008 )
      -0.004438    0.003577   -0.000303   (  0.000109    0.000025    0.000007 )
      -0.000249    0.000908    0.001537   (  0.000060    0.000014    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.29(4)  5.45(6) 16.07(4)       
      91.8(4)  93.8(5)  91.6(9)  
      V = 287(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_256.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.rpb
PROFFITPEAK info: 1462 peaks in the peak location table
UB fit with 54 obs out of 365 (total:365,skipped:0) (14.79%)
   UB - matrix:
       0.006261    0.002772   -0.000020   (  0.000127    0.000030    0.000008 )
      -0.004419    0.003586   -0.000303   (  0.000115    0.000028    0.000007 )
      -0.000258    0.000910    0.001536   (  0.000069    0.000017    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(4)  5.44(6) 16.07(5)       
      91.9(5)  93.8(5)  91.9(9)  
      V = 286(5) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
UB fit with 54 obs out of 365 (total:365,skipped:0) (14.79%)
   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000140    0.000022    0.000006 )
      -0.004438    0.003577   -0.000303   (  0.000116    0.000018    0.000005 )
      -0.000249    0.000908    0.001537   (  0.000120    0.000019    0.000005 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(4)  5.44(6) 16.07(5)       
      91.9(5)  93.8(5)  91.9(9)  
      V = 286(5) 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
   UB - matrix:
       0.006263    0.002773   -0.000018   (  0.000118    0.000028    0.000007 )
      -0.004436    0.003588   -0.000299   (  0.000128    0.000031    0.000008 )
      -0.000252    0.000912    0.001535   (  0.000070    0.000017    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 365 (total:365,skipped:0) (15.34%)
    unit cell:
       3.28(4)  5.43(6) 16.10(5)       
      92.1(5)  93.9(5)  91.8(10) 
      V = 286(5) 
UB fit with 56 obs out of 365 (total:365,skipped:0) (15.34%)
   UB - matrix:
       0.006263    0.002773   -0.000018   (  0.000118    0.000028    0.000007 )
      -0.004436    0.003588   -0.000299   (  0.000128    0.000031    0.000008 )
      -0.000252    0.000912    0.001535   (  0.000070    0.000017    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(4)  5.43(6) 16.10(5)       
      92.1(5)  93.9(5)  91.8(10) 
      V = 286(5) 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
   UB - matrix:
       0.006268    0.002775   -0.000017   (  0.000117    0.000028    0.000007 )
      -0.004433    0.003590   -0.000299   (  0.000132    0.000032    0.000008 )
      -0.000252    0.000912    0.001535   (  0.000070    0.000017    0.000004 )
   M - matrix:
       0.000059    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 365 (total:365,skipped:0) (15.34%)
    unit cell:
       3.28(4)  5.43(6) 16.10(5)       
      92.1(5)  93.9(5)  91.9(10) 
      V = 286(5) 
365 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
Run 1 Omega scan: (-62.000 - 14.250,305 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: 1104 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 56 obs out of 365 (total:365,skipped:0) (15.34%)
    unit cell:
       3.28(4)  5.43(6) 16.10(5)       
      92.1(5)  93.9(5)  91.9(10) 
      V = 286(5) 
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 56 obs out of 365 (total:365,skipped:0) (15.34%)
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=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_256.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.rpb
4 of 21 peaks identified as outliers and rejected
17 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
17 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
17 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.99- 4.82  |         2    |    0.031 ( 0.002)   |    0.026 ( 0.002)   |    2.038 ( 0.369)   |
  4.51- 2.68  |         2    |    0.040 ( 0.003)   |    0.032 ( 0.006)   |    3.566 ( 0.208)   |
  2.60- 2.52  |         2    |    0.037 ( 0.002)   |    0.039 ( 0.007)   |    1.358 ( 0.269)   |
  2.03- 2.01  |         2    |    0.043 ( 0.003)   |    0.035 ( 0.004)   |    1.667 ( 0.007)   |
  1.91- 1.90  |         2    |    0.039 ( 0.002)   |    0.039 ( 0.001)   |    1.037 ( 0.135)   |
  1.85- 1.82  |         2    |    0.086 ( 0.006)   |    0.070 ( 0.004)   |    3.371 ( 0.180)   |
  1.79- 1.46  |         2    |    0.035 ( 0.000)   |    0.036 ( 0.000)   |    0.629 ( 0.010)   |
  1.45- 1.11  |         2    |    0.035 ( 0.002)   |    0.033 ( 0.001)   |    0.645 ( 0.112)   |
  1.11- 1.11  |         1    |    0.038 ( 0.000)   |    0.036 ( 0.000)   |    0.937 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.99- 1.11  |        17    |    0.043 ( 0.016)   |    0.038 ( 0.013)   |    1.739 ( 1.074)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - 14.250,305 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: 1104 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=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_256.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.rpb
4 of 21 peaks identified as outliers and rejected
17 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
17 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
17 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.99- 4.82  |         2    |    0.031 ( 0.002)   |    0.026 ( 0.002)   |    2.038 ( 0.369)   |
  4.51- 2.68  |         2    |    0.040 ( 0.003)   |    0.032 ( 0.006)   |    3.566 ( 0.208)   |
  2.60- 2.52  |         2    |    0.037 ( 0.002)   |    0.039 ( 0.007)   |    1.358 ( 0.269)   |
  2.03- 2.01  |         2    |    0.043 ( 0.003)   |    0.035 ( 0.004)   |    1.667 ( 0.007)   |
  1.91- 1.90  |         2    |    0.039 ( 0.002)   |    0.039 ( 0.001)   |    1.037 ( 0.135)   |
  1.85- 1.82  |         2    |    0.086 ( 0.006)   |    0.070 ( 0.004)   |    3.371 ( 0.180)   |
  1.79- 1.46  |         2    |    0.035 ( 0.000)   |    0.036 ( 0.000)   |    0.629 ( 0.010)   |
  1.45- 1.11  |         2    |    0.035 ( 0.002)   |    0.033 ( 0.001)   |    0.645 ( 0.112)   |
  1.11- 1.11  |         1    |    0.038 ( 0.000)   |    0.036 ( 0.000)   |    0.937 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.99- 1.11  |        17    |    0.043 ( 0.016)   |    0.038 ( 0.013)   |    1.739 ( 1.074)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       164 lp-corr:         1
Maximum peak integral for reflections I/sig<=    100 - raw:      1043 lp-corr:        13
Maximum peak integral for reflections I/sig<=  10000 - raw:      1043 lp-corr:        13
PROFFITPEAK - Finished at Thu Sep 19 11:45:29 2024
PROFFITMAIN - Started at Thu Sep 19 11:45:29 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: (-62.000 - 14.250,305 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1160 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   UB - matrix:
       0.006254    0.002757   -0.000021   (  0.000059    0.000020    0.000005 )
      -0.004573    0.003566   -0.000311   (  0.000232    0.000077    0.000019 )
      -0.000257    0.000921    0.001537   (  0.000115    0.000038    0.000009 )
   M - matrix:
       0.000060    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000001    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 8 obs out of 17 (total:17,skipped:0) (47.06%)
    unit cell:
       3.25(5)  5.46(10) 16.06(11)       
      91.9(9)  94.2(9)   91(1)     
      V = 284(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_256.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_256.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 10 reflections under beam stop or inside a detector rejection region
 19 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   UB - matrix:
       0.007752    0.000090    0.000115   (  0.000142    0.000047    0.000012 )
       0.000000    0.004600    0.000051   (  0.000182    0.000060    0.000015 )
       0.000000    0.000000    0.001563   (  0.000131    0.000044    0.000011 )
   M - matrix:
       0.000060    0.000001    0.000001   (  0.000002    0.000001    0.000000 )
       0.000001    0.000021    0.000000   (  0.000001    0.000001    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 8 obs out of 17 (total:17,skipped:0) (47.06%)
    unit cell:
       3.25(6)  5.46(7) 16.06(11)       
      91.9(8)  94(1)    91(1)     
      V = 284(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Discarded reflections of currently worked up meta piece:
 10 reflections under beam stop or inside a detector rejection region
 19 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.rrpprof
931 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:45:31 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-62.000 - 14.250,305 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
10 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-33693.0000 max=3530.0000
PROFFIT INFO: signal sum lp corr: min=-4.2820 max=7.6962
PROFFIT INFO: background sum: min=0.0000 max=79881.0000
PROFFIT INFO: background sum sig2: min=105.0000 max=38230.0000
PROFFIT INFO: num of signal pixels: min=105 max=527
PROFFIT INFO: Inet: min=-569.1556 max=7696.2383
PROFFIT INFO: sig(Inet): min=16.6942 max=350.4115
PROFFIT INFO: Inet/sig(Inet): min=-2.77 max=43.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      418     742     866     894     903     915     919     920     921     921     921
Percent     45.4    80.6    94.0    97.1    98.0    99.3    99.8    99.9   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          931    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          931    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7696-       338            92           785.01           3.51      29.35
       337-       191            92           256.21           1.17       0.00
       189-       126            92           158.51           0.81       0.00
       125-        64            92            95.89           0.48       0.00
        61-        21            92            35.94           0.19       0.00
        21-       -22            92            -1.12          -0.00       0.00
       -22-       -60            92           -40.21          -0.24       0.00
       -61-      -113            92           -87.70          -0.51       0.00
      -113-      -204            92          -158.99          -0.84       0.00
      -204-      -569            93          -286.29          -1.44       0.00
------------------------------------------------------------------------------------
      7696-      -569           921            75.33           0.31       2.93
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.46-      1.79            92           258.03           1.33       11.96
      1.78-      1.37            92            45.53           0.24        3.26
      1.37-      1.21            92            52.62           0.15        4.35
      1.21-      1.09            92           144.93           0.52        3.26
      1.09-      1.03            92            34.52           0.09        1.09
      1.03-      0.97            92            46.27           0.19        4.35
      0.97-      0.91            92            33.03           0.12        0.00
      0.91-      0.88            92            54.35           0.21        0.00
      0.87-      0.84            92            42.36           0.14        0.00
      0.84-      0.80            93            42.05           0.14        1.08
------------------------------------------------------------------------------------
      5.46-      0.80           921            75.33           0.31        2.93
 
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_7296\plots_red\exp_7296_auto_absscale.dat
Started at Thu Sep 19 11:45:31 2024
Sorting 921 observations
5 unique observations with >     7.00 F2/sig(F2)
921 observations in 1 runs
Run #  start #  end #  total #
    1       4     300     297
Total number of frames 297
Maximum number of 5 frame scales suggested for reliable scaling
Glued frame scales: 60 frame = 1 scale
921 observations in 1 runs
Run #  start #  end #  total #
    1       0       5       6
Total number of frames 6
8 observations >     7.00 F2/sig(F2)
8 observations in 1 runs
Run #  start #  end #  total #
    1       0       4       5
Total number of frames 5
Frame #3 of 5 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 8 removed 4 = 4, unique = 2)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-569.1556 max=7696.2383
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=16.6942 max=350.4115

******************************************************************************
*                 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_7296\exp_7296_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:5/301
921 reflections read from tmp file
35 reflections are rejected (4 as outliers, 31 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    443

Initial Chi^2=   1.22835
Cycle 1, Chi^2=   0.91565
Current error model SIG(F2)^2 =   0.77*(I_RAW + I_BACK)+(0.74672*<F2>)^2
Cycle 2, Chi^2=   0.99818
Current error model SIG(F2)^2 =   0.71*(I_RAW + I_BACK)+(0.70241*<F2>)^2
Cycle 3, Chi^2=   0.99955
Current error model SIG(F2)^2 =   0.71*(I_RAW + I_BACK)+(0.70704*<F2>)^2
Cycle 4, Chi^2=   0.99993
Current error model SIG(F2)^2 =   0.71*(I_RAW + I_BACK)+(0.70650*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 =   0.71*(I_RAW + I_BACK)+(0.70650*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7696-       338            92           785.01           1.80       4.35
       337-       191            92           256.21           1.20       0.00
       189-       126            92           158.51           0.85       0.00
       125-        64            92            95.89           0.52       0.00
        61-        21            92            35.94           0.21       0.00
        21-       -22            92            -1.12          -0.01       0.00
       -22-       -60            92           -40.21          -0.25       0.00
       -61-      -113            92           -87.70          -0.53       0.00
      -113-      -204            92          -158.99          -0.83       0.00
      -204-      -569            93          -286.29          -1.25       0.00
------------------------------------------------------------------------------------
      7696-      -569           921            75.33           0.17       0.43
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.46-      1.79            92           258.03           0.34        2.17
      1.78-      1.37            92            45.53           0.17        0.00
      1.37-      1.21            92            52.62           0.07        0.00
      1.21-      1.09            92           144.93           0.20        2.17
      1.09-      1.03            92            34.52           0.14        0.00
      1.03-      0.97            92            46.27           0.08        0.00
      0.97-      0.91            92            33.03           0.14        0.00
      0.91-      0.88            92            54.35           0.24        0.00
      0.87-      0.84            92            42.36           0.16        0.00
      0.84-      0.80            93            42.05           0.16        0.00
------------------------------------------------------------------------------------
      5.46-      0.80           921            75.33           0.17        0.43
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.46-      1.79            92           258.03           0.34        2.17
      5.46-      1.37           184           151.78           0.26        1.09
      5.46-      1.21           276           118.72           0.19        0.72
      5.46-      1.09           368           125.27           0.20        1.09
      5.46-      1.03           460           107.12           0.18        0.87
      5.46-      0.97           552            96.98           0.17        0.72
      5.46-      0.91           644            87.84           0.16        0.62
      5.46-      0.88           736            83.66           0.17        0.54
      5.46-      0.84           828            79.07           0.17        0.48
      5.46-      0.80           921            75.33           0.17        0.43
------------------------------------------------------------------------------------
      5.46-      0.80           921            75.33           0.17        0.43
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:7696.238,used system gain:1.0)!

Without outlier rejection...
Rint      0.762; Rsigma      1.151:  data 921  -> merged 476
With outlier rejection (microED)...
Rint      0.686; Rsigma      1.151:  data 921  -> merged 476
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (3.247, 5.459, 16.058), (alpha, beta, gamma) = (91.875, 94.183, 90.979)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800090, 5.455471


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

   range              data     theory  redun    '%'       total
  16.06 -    1.72       53      113     1.94    46.90      103
   1.71 -    1.38       36      113     1.97    31.86       71
   1.38 -    1.21       52      113     1.90    46.02       99
   1.21 -    1.08       51      113     1.84    45.13       94
   1.08 -    1.02       49      113     1.98    43.36       97
   1.02 -    0.96       43      113     1.95    38.05       84
   0.96 -    0.91       42      113     1.88    37.17       79
   0.91 -    0.87       50      113     1.94    44.25       97
   0.87 -    0.84       50      113     1.96    44.25       98
   0.83 -    0.80       37      121     1.97    30.58       73
 ---------------------------------------------------------------
  16.06 -    0.80      463     1138     1.93    40.69      895
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:45:31 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: 

   3.247065   5.459435  16.057865  91.8747  94.1833  90.9790 

     895 Reflections read from file exp_7296_auto.hkl

      88 Reflections used for space-group determination (up to diffraction limit of 1.79A); mean (I/sigma) =    1.39


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


N (total) =           0     41     42     53     43     68     58     60     88


N (int>3sigma) =      0      6      4      6      4      8      3      6     11


Mean intensity =    0.0   24.0   13.2   20.6   12.7   19.3   19.9   24.8   26.9


Mean int/sigma =    0.0    1.0    0.8    0.9    0.6    0.9    1.1    1.4    1.4

Lattice type: I chosen          Volume:       283.70

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.247    5.459    8.430  106.82   96.75   90.98 

Niggli form:     a.a =    10.543      b.b =    29.805      c.c =    71.064
                 b.c =   -13.317      a.c =    -3.218      a.b =    -0.303 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.562 [    22] Vol =    141.8
Cell:    3.247   5.459   8.430  106.82   96.75   90.98    Volume:       141.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [44] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     20     21     25     20     33     33     32     88


N (int>3sigma) =      0      4      2      4      2      5      7      6     11


Mean intensity =    0.0   37.9   14.6   30.7   16.5   27.8   53.4   51.4   26.9


Mean int/sigma =    0.0    1.5    0.8    1.4    0.9    1.3    2.9    2.7    1.4


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 1.737 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


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

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    0.562       22

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=1.39 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7296_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   3.247065   5.459435   8.429934 106.8199  96.7525  90.9790
ZERR    4.00   0.059221   0.071734   0.013015   0.8127   1.3282   1.4642
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
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_7296\exp_7296_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 3.2471 5.4594 8.4299 106.8199 96.7525 90.9790
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 459,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 233
Resolution range: ( 5.218 - 0.800)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_crystal.ini

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

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

Statistics vs intensity - point group symmetry: P-1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
      4398-      222      105      105        53       2.0         613.13       1.17    0.523    0.523    0.754
       222-      149       90       90        47       1.9         184.17       0.83    0.726    0.726    1.184
       149-       99       92       92        47       2.0         123.57       0.62    0.757    0.757    1.387
        99-       62       91       91        47       1.9          79.78       0.43    0.877    0.877    1.926
        62-       24       91       91        47       1.9          42.56       0.26    0.970    0.970    4.259
        24-        0       86       86        47       1.8          12.08       0.09    0.979    0.979    8.286
         0-      -42       91       91        47       1.9         -21.88      -0.14    0.971    0.971    0.000
       -42-      -77       91       91        47       1.9         -59.62      -0.34    0.892    0.892    0.000
       -77-     -140       92       92        47       2.0        -103.50      -0.56    0.713    0.713    0.000
      -140-     -414       92       92        47       2.0        -197.56      -0.80    0.510    0.510    0.000
-----------------------------------------------------------------------------------------------------------------
      4398-     -414      921      921       476       1.9          75.33       0.17    0.686    0.686    2.467
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.46- 1.71      105      105       54                1.9         227.59      0.31     0.594    0.594    1.104    0.429
  1.71- 1.38       73       73       37                2.0          57.18      0.21     0.639    0.639    2.628    0.362
  1.38- 1.21      103      103       54                1.9          49.79      0.08     0.634    0.634    2.791    0.423
  1.21- 1.08       98       98       53                1.8         143.28      0.21     0.758    0.758    1.812    0.223
  1.08- 1.02       99       99       50                2.0          28.04      0.13     0.803    0.803    6.822   -0.118
  1.02- 0.96       86       86       44                2.0          49.07      0.08     0.644    0.644    4.041    0.399
  0.96- 0.91       81       81       43                1.9          29.16      0.12     0.723    0.723    5.075   -0.013
  0.91- 0.87      101      101       52                1.9          56.08      0.24     0.725    0.725    3.273   -0.065
  0.87- 0.83      100      100       51                2.0          42.83      0.18     0.650    0.650    3.726    0.003
  0.83- 0.80       75       75       38                2.0          37.78      0.14     0.750    0.750    4.760    0.030
--------------------------------------------------------------------------------------------------------------------------
  5.46- 0.80      921      921      476                1.9          75.33      0.17     0.686    0.686    2.467    0.304
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.46- 1.71      105      113       54    47.8        1.9         227.59      0.44     0.594    0.594    1.104    0.429
  1.71- 1.38       73      113       37    32.7        2.0          57.18      0.29     0.639    0.639    2.628    0.362
  1.38- 1.21      103      113       54    47.8        1.9          49.79      0.11     0.634    0.634    2.791    0.423
  1.21- 1.08       98      113       53    46.9        1.8         143.28      0.29     0.758    0.758    1.812    0.223
  1.08- 1.02       99      113       50    44.2        2.0          28.04      0.17     0.803    0.803    6.822   -0.118
  1.02- 0.96       86      113       44    38.9        2.0          49.07      0.11     0.644    0.644    4.041    0.399
  0.96- 0.91       81      113       43    38.1        1.9          29.16      0.19     0.723    0.723    5.075   -0.013
  0.91- 0.87      101      113       52    46.0        1.9          56.08      0.35     0.725    0.725    3.273   -0.065
  0.87- 0.83      100      113       51    45.1        2.0          42.83      0.24     0.650    0.650    3.726    0.003
  0.83- 0.80       75      121       38    31.4        2.0          37.78      0.20     0.750    0.750    4.760    0.030
--------------------------------------------------------------------------------------------------------------------------
  5.46- 0.80      921     1138      476    41.8        1.9          75.33      0.24     0.686    0.686    2.467    0.304
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_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   0.5   0.5   0.5
RRPPROF to HKL transformation matrix:   -1.0   0.0   0.0   0.0  -1.0   0.0   0.5   0.5   0.5
   No constraint
   UB - matrix:
      -0.006216   -0.002748   -0.000037   (  0.000046    0.000015    0.000006 )
       0.004631   -0.003846   -0.000587   (  0.000065    0.000021    0.000009 )
       0.001829    0.000618    0.003095   (  0.000297    0.000098    0.000040 )
   M - matrix:
       0.000063    0.000000    0.000003   (  0.000001    0.000001    0.000001 )
       0.000000    0.000023    0.000004   (  0.000001    0.000000    0.000000 )
       0.000003    0.000004    0.000010   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.006216   -0.002748   -0.000037   (  0.000046    0.000015    0.000006 )
       0.004631   -0.003846   -0.000587   (  0.000065    0.000021    0.000009 )
       0.001829    0.000618    0.003095   (  0.000297    0.000098    0.000040 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.18(2)  5.49(3)  8.38(12)       
      107(1)    97(2)    88.5(5)   
      V = 139(2) 
Point group changed...
Laue class: 1bar - Friedel mate is different
Point group: 1
Lattice type: P-lattice 

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 4.00
***************************************************************************************

Run 1 Omega scan: (-62.000 - 14.250,305 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
5 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-33693.0000 max=3530.0000
PROFFIT INFO: signal sum lp corr: min=-4.2820 max=7.6962
PROFFIT INFO: background sum: min=0.0000 max=79881.0000
PROFFIT INFO: background sum sig2: min=105.0000 max=38230.0000
PROFFIT INFO: num of signal pixels: min=105 max=527
PROFFIT INFO: Inet: min=-569.1556 max=7696.2383
PROFFIT INFO: sig(Inet): min=16.6942 max=350.4115
PROFFIT INFO: Inet/sig(Inet): min=-2.77 max=43.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      627    1096    1290    1332    1346    1363    1370    1372    1374    1374    1374
Percent     45.6    79.8    93.9    96.9    98.0    99.2    99.7    99.9   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          931    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          931    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7696-       352            45           986.29           4.37      31.11
       350-       226            45           284.62           1.32       2.22
       225-       138            45           174.27           0.89       0.00
       138-        83            45           106.60           0.53       0.00
        83-        22            45            44.67           0.24       0.00
        22-       -20            45            -1.49          -0.00       0.00
       -20-       -51            45           -34.92          -0.19       0.00
       -52-       -98            45           -73.08          -0.45       0.00
       -99-      -189            45          -141.31          -0.73       0.00
      -190-      -569            48          -286.94          -1.45       0.00
------------------------------------------------------------------------------------
      7696-      -569           453           103.27           0.44       3.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.27-      1.81            45           405.46           2.16       15.56
      1.76-      1.36            45            27.54           0.14        2.22
      1.36-      1.21            45            42.58           0.06        6.67
      1.21-      1.10            45           295.02           1.12        6.67
      1.10-      1.03            45            38.61           0.10        2.22
      1.03-      0.97            45            49.51           0.20        0.00
      0.97-      0.91            45            38.36           0.14        0.00
      0.91-      0.88            45            18.38           0.05        0.00
      0.88-      0.85            45            72.54           0.27        0.00
      0.85-      0.80            48            48.37           0.18        0.00
------------------------------------------------------------------------------------
      5.27-      0.80           453           103.27           0.44        3.31
 
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_7296\plots_red\exp_7296_auto_absscale.dat
Started at Thu Sep 19 11:45:32 2024
Sorting 453 observations
3 unique observations with >     7.00 F2/sig(F2)
453 observations in 1 runs
Run #  start #  end #  total #
    1       4     300     297
Total number of frames 297
Maximum number of 3 frame scales suggested for reliable scaling
Glued frame scales: 99 frame = 1 scale
453 observations in 1 runs
Run #  start #  end #  total #
    1       0       3       4
Total number of frames 4
6 observations >     7.00 F2/sig(F2)
6 observations in 1 runs
Run #  start #  end #  total #
    1       0       2       3
Total number of frames 3
Frame #2 of 3 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 6 removed 2 = 4, unique = 2)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-569.1556 max=7696.2383
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=16.6942 max=350.4115

******************************************************************************
*                 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_7296\exp_7296_auto.tmp
Laue: 0, Friedel: 0
Min/max for: run:1/1 frame:5/301
453 reflections read from tmp file
453 reflections are rejected (0 as outliers, 453 as groups of 1 refl)
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7696-       352            45           986.29           4.37      31.11
       350-       226            45           284.62           1.32       2.22
       225-       138            45           174.27           0.89       0.00
       138-        83            45           106.60           0.53       0.00
        83-        22            45            44.67           0.24       0.00
        22-       -20            45            -1.49          -0.00       0.00
       -20-       -51            45           -34.92          -0.19       0.00
       -52-       -98            45           -73.08          -0.45       0.00
       -99-      -189            45          -141.31          -0.73       0.00
      -190-      -569            48          -286.94          -1.45       0.00
------------------------------------------------------------------------------------
      7696-      -569           453           103.27           0.44       3.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.27-      1.81            45           405.46           2.16       15.56
      1.76-      1.36            45            27.54           0.14        2.22
      1.36-      1.21            45            42.58           0.06        6.67
      1.21-      1.10            45           295.02           1.12        6.67
      1.10-      1.03            45            38.61           0.10        2.22
      1.03-      0.97            45            49.51           0.20        0.00
      0.97-      0.91            45            38.36           0.14        0.00
      0.91-      0.88            45            18.38           0.05        0.00
      0.88-      0.85            45            72.54           0.27        0.00
      0.85-      0.80            48            48.37           0.18        0.00
------------------------------------------------------------------------------------
      5.27-      0.80           453           103.27           0.44        3.31
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.27-      1.81            45           405.46           2.16       15.56
      5.27-      1.36            90           216.50           1.15        8.89
      5.27-      1.21           135           158.52           0.79        8.15
      5.27-      1.10           180           192.65           0.87        7.78
      5.27-      1.03           225           161.84           0.71        6.67
      5.27-      0.97           270           143.12           0.63        5.56
      5.27-      0.91           315           128.15           0.56        4.76
      5.27-      0.88           360           114.43           0.50        4.17
      5.27-      0.85           405           109.78           0.47        3.70
      5.27-      0.80           453           103.27           0.44        3.31
------------------------------------------------------------------------------------
      5.27-      0.80           453           103.27           0.44        3.31
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:7696.238,used system gain:1.0)!

Without outlier rejection...
Rint      0.000; Rsigma      0.941:  data 453  -> merged 453
With outlier rejection (microED)...
Rint      0.000; Rsigma      0.941:  data 453  -> merged 453
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (3.178, 5.494, 8.381), (alpha, beta, gamma) = (106.589, 97.398, 88.466)
wavelength: 0.025100
dmin, dmax value (Ang): 0.802389, 5.265311


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

   range              data     theory  redun    '%'       total
  16.06 -    1.71       51      111     1.00    45.95       51
   1.71 -    1.38       36      111     1.00    32.43       36
   1.37 -    1.21       50      111     1.00    45.05       50
   1.21 -    1.09       50      111     1.00    45.05       50
   1.09 -    1.02       47      111     1.00    42.34       47
   1.02 -    0.96       43      111     1.00    38.74       43
   0.96 -    0.91       41      111     1.00    36.94       41
   0.91 -    0.87       49      111     1.00    44.14       49
   0.87 -    0.84       51      111     1.00    45.95       51
   0.84 -    0.80       35      117     1.00    29.91       35
 ---------------------------------------------------------------
  16.06 -    0.80      453     1116     1.00    40.59      453

Completeness
direct cell (a, b, c) = (3.178, 5.494, 8.381), (alpha, beta, gamma) = (106.589, 97.398, 88.466)
wavelength: 0.025100
dmin, dmax value (Ang): 0.802389, 5.265311


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

   range              data     theory  redun    '%'       total
  16.06 -    1.72       26       55     1.92    47.27       50
   1.71 -    1.39       19       55     1.95    34.55       37
   1.38 -    1.21       25       55     1.92    45.45       48
   1.21 -    1.09       27       55     1.85    49.09       50
   1.09 -    1.02       23       55     1.96    41.82       45
   1.02 -    0.96       23       55     1.96    41.82       45
   0.96 -    0.91       23       55     1.87    41.82       43
   0.91 -    0.88       23       55     1.96    41.82       45
   0.87 -    0.84       26       55     2.00    47.27       52
   0.84 -    0.80       20       63     1.90    31.75       38
 ---------------------------------------------------------------
  16.06 -    0.80      235      558     1.93    42.11      453
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:45:31 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: 

   3.247065   5.459435  16.057865  91.8747  94.1833  90.9790 

     895 Reflections read from file exp_7296_auto.hkl

      88 Reflections used for space-group determination (up to diffraction limit of 1.79A); mean (I/sigma) =    1.39


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


N (total) =           0     41     42     53     43     68     58     60     88


N (int>3sigma) =      0      6      4      6      4      8      3      6     11


Mean intensity =    0.0   24.0   13.2   20.6   12.7   19.3   19.9   24.8   26.9


Mean int/sigma =    0.0    1.0    0.8    0.9    0.6    0.9    1.1    1.4    1.4

Lattice type: I chosen          Volume:       283.70

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.247    5.459    8.430  106.82   96.75   90.98 

Niggli form:     a.a =    10.543      b.b =    29.805      c.c =    71.064
                 b.c =   -13.317      a.c =    -3.218      a.b =    -0.303 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.562 [    22] Vol =    141.8
Cell:    3.247   5.459   8.430  106.82   96.75   90.98    Volume:       141.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [44] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     20     21     25     20     33     33     32     88


N (int>3sigma) =      0      4      2      4      2      5      7      6     11


Mean intensity =    0.0   37.9   14.6   30.7   16.5   27.8   53.4   51.4   26.9


Mean int/sigma =    0.0    1.5    0.8    1.4    0.9    1.3    2.9    2.7    1.4


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 1.737 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


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

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    0.562       22

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=1.39 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7296_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   3.247065   5.459435   8.429934 106.8199  96.7525  90.9790
ZERR    4.00   0.059221   0.071734   0.013015   0.8127   1.3282   1.4642
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
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_7296\exp_7296_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 3.1782 5.4943 8.3810 106.5889 97.3980 88.4664
gral flags: iistransformed=1; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 453,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 231
Resolution range: ( 5.218 - 0.800)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_crystal.ini

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

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

Statistics vs intensity - point group symmetry: P1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
      7696-      346       48       48        48       1.0         946.42       4.22    0.000    0.000    0.000
       346-      216       45       45        45       1.0         276.15       1.25    0.000    0.000    0.000
       216-      135       45       45        45       1.0         168.58       0.88    0.000    0.000    0.000
       135-       81       45       45        45       1.0         102.99       0.51    0.000    0.000    0.000
        81-       21       45       45        45       1.0          40.67       0.22    0.000    0.000    0.000
        21-      -21       45       45        45       1.0          -4.30      -0.02    0.000    0.000    0.000
       -21-      -53       45       45        45       1.0         -37.04      -0.20    0.000    0.000    0.000
       -53-     -101       45       45        45       1.0         -76.24      -0.49    0.000    0.000    0.000
      -101-     -197       45       45        45       1.0        -147.56      -0.74    0.000    0.000    0.000
      -197-     -569       45       45        45       1.0        -293.17      -1.49    0.000    0.000    0.000
-----------------------------------------------------------------------------------------------------------------
      7696-     -569      453      453       453       1.0         103.27       0.44    0.000    0.000    0.000
 

Statistics vs resolution - point group symmetry: P1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.27- 1.71       50       50       50                1.0         356.75      1.90     0.000    0.000    0.000    0.000
  1.71- 1.38       37       37       37                1.0          44.42      0.23     0.000    0.000    0.000    0.000
  1.38- 1.21       48       48       48                1.0          40.00      0.05     0.000    0.000    0.000    0.000
  1.21- 1.09       50       50       50                1.0         286.80      1.08     0.000    0.000    0.000    0.000
  1.09- 1.02       45       45       45                1.0          15.20      0.01     0.000    0.000    0.000    0.000
  1.02- 0.96       45       45       45                1.0          44.44      0.17     0.000    0.000    0.000    0.000
  0.96- 0.91       43       43       43                1.0          42.28      0.16     0.000    0.000    0.000    0.000
  0.91- 0.87       45       45       45                1.0          14.31      0.04     0.000    0.000    0.000    0.000
  0.87- 0.84       52       52       52                1.0          90.42      0.34     0.000    0.000    0.000    0.000
  0.84- 0.80       38       38       38                1.0          31.40      0.12     0.000    0.000    0.000    0.000
--------------------------------------------------------------------------------------------------------------------------
  5.27- 0.80      453      453      453                1.0         103.27      0.44     0.000    0.000    0.000    0.000
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.27- 1.71       50      110       50    45.5        1.0         356.75      1.90     0.000    0.000    0.000    0.000
  1.71- 1.38       37      110       37    33.6        1.0          44.42      0.23     0.000    0.000    0.000    0.000
  1.38- 1.21       48      110       48    43.6        1.0          40.00      0.05     0.000    0.000    0.000    0.000
  1.21- 1.09       50      110       50    45.5        1.0         286.80      1.08     0.000    0.000    0.000    0.000
  1.09- 1.02       45      110       45    40.9        1.0          15.20      0.01     0.000    0.000    0.000    0.000
  1.02- 0.96       45      110       45    40.9        1.0          44.44      0.17     0.000    0.000    0.000    0.000
  0.96- 0.91       43      110       43    39.1        1.0          42.28      0.16     0.000    0.000    0.000    0.000
  0.91- 0.87       45      110       45    40.9        1.0          14.31      0.04     0.000    0.000    0.000    0.000
  0.87- 0.84       52      110       52    47.3        1.0          90.42      0.34     0.000    0.000    0.000    0.000
  0.84- 0.80       38      111       38    34.2        1.0          31.40      0.12     0.000    0.000    0.000    0.000
--------------------------------------------------------------------------------------------------------------------------
  5.27- 0.80      453     1101      453    41.1        1.0         103.27      0.44     0.000    0.000    0.000    0.000
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): P1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.27- 1.71       50       55       26    47.3        1.9         356.75      2.85     0.550    0.550    0.901    0.436
  1.71- 1.38       37       55       19    34.5        1.9          44.42      0.36     0.912    0.912    4.111   -0.021
  1.38- 1.21       48       55       25    45.5        1.9          40.00      0.10     0.674    0.674    4.074    0.510
  1.21- 1.09       50       55       27    49.1        1.9         286.80      1.66     0.797    0.797    1.409    0.210
  1.09- 1.02       45       55       23    41.8        2.0          15.20      0.04     0.976    0.976   17.202   -0.484
  1.02- 0.96       45       55       23    41.8        2.0          44.44      0.27     0.821    0.821    5.306   -0.055
  0.96- 0.91       43       55       23    41.8        1.9          42.28      0.27     0.785    0.785    3.543    0.076
  0.91- 0.87       45       55       23    41.8        2.0          14.31      0.08     0.850    0.850   15.798    0.189
  0.87- 0.84       52       55       26    47.3        2.0          90.42      0.53     0.686    0.686    1.912    0.094
  0.84- 0.80       38       56       20    35.7        1.9          31.40      0.19     0.756    0.756    6.590    0.190
--------------------------------------------------------------------------------------------------------------------------
  5.27- 0.80      453      551      235    42.6        1.9         103.27      0.68     0.745    0.745    2.189    0.316
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7296/exp_7296_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 453 reflections on 305 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1150 reflections on 24 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 767 reflections on 24 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_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_7296\struct\olex2_exp_7296_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\temp\*.*)
AC6 unit cell: 3.24706 5.45943 16.05786 91.87474 94.18329 90.97895
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_7296\struct\olex2_exp_7296_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\exp_7296_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"

Process information (Thu Sep 19 11:45:55 2024)
ID: 16048; threads 61; handles 1563; mem 750464.00 (6116692.00)kB; time: 2d 23h 49m 59s

MEMORY INFO: Memory PF:13361.0, Ph:7734.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:732.9,peak PF: 966.5, WS: 327.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 11:45:55 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.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_7296\exp_7296.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:45:55 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1974 peaks in the peak location table
1974 peak locations are merged to 478 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 478 unindexed peaks to the CrysAlis peak table (478 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:45:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
336 peak differences on 278 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739156!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 25(sub) 31(all), aP(31, 0)   27.45   41.42   50.16  71.12  84.10  85.40 pr:  53619.19, r:   53619.19
UM TTTSOLUTION  2:   2 30(sub) 30(all), aP(44, 0)   28.94   47.36   93.32  91.94  97.66 101.90 pr: 123810.14, r:  123810.14
UM TTTSOLUTION  3:   3 26(sub) 25(all), aP(44, 0)   50.18   64.97   67.63 114.63 105.27  91.44 pr: 191030.24, r:  191030.24
UM TTTSOLUTION  4:   4 24(sub) 20(all), aP(44, 0)   50.20   65.07   80.65  90.85  97.10  91.49 pr: 261297.26, r:  261297.26
UM TTTSOLUTION  5:   5 23(sub) 19(all), aP(44, 0)   36.73   44.36   47.32 111.77  96.08 103.04 pr:  68196.90, r:   68196.90
Peak table: 336(sub) 336(all)
Best cell:    25 indexed, Niggli aP(31, 0):    27.45    41.42    50.16    71.12    84.10    85.40 prim:  53619.19, red:   53619.19
UM TTTSOLUTION  1:   6 49(sub) 71(all), aP(31, 0)    6.79    8.10   10.35  67.32  75.43  87.42 pr:    507.26, r:     507.26
UM TTTSOLUTION  2:   7 58(sub) 49(all), mC(29, 2)    8.04   19.25   31.62  90.50  96.04  89.72 pr:   2432.80, r:    4865.61
Peak table: 336(sub) 336(all)
Best cell:    49 indexed, Niggli aP(31, 0):     6.79     8.10    10.35    67.32    75.43    87.42 prim:    507.26, red:     507.26
UM TTTSOLUTION  1:   8 49(sub) 71(all), aP(31, 0)    6.79    8.10   10.35  67.32  75.43  87.42 pr:    507.26, r:     507.26
UM TTTSOLUTION  2:   9 58(sub) 49(all), mC(29, 2)    8.04   19.25   31.62  90.50  96.04  89.72 pr:   2432.80, r:    4865.61
Peak table: 336(sub) 336(all)
Best cell:    49 indexed, Niggli aP(31, 0):     6.79     8.10    10.35    67.32    75.43    87.42 prim:    507.26, red:     507.26
UM TTTSOLUTION  1:  10 49(sub) 71(all), aP(31, 0)    6.79    8.10   10.35  67.32  75.43  87.42 pr:    507.26, r:     507.26
UM TTTSOLUTION  2:  11 43(sub) 50(all), mC(27, 2)   18.99    8.21   19.90  89.91 107.24  89.17 pr:   1480.64, r:    2961.29
UM TTTSOLUTION  3:  12 58(sub) 49(all), mC(29, 2)    8.04   19.25   31.62  90.50  96.04  89.72 pr:   2432.80, r:    4865.61
Peak table: 336(sub) 336(all)
Best cell:    49 indexed, Niggli aP(31, 0):     6.79     8.10    10.35    67.32    75.43    87.42 prim:    507.26, red:     507.26
UM TTTSOLUTION  1:  13 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  2:  14 75(sub) 62(all), aP(31, 0)    6.66    7.54   10.78  71.12  77.44  89.80 pr:    498.85, r:     498.85
UM TTTSOLUTION  3:  15 58(sub) 49(all), mC(29, 2)    8.04   19.25   31.62  90.50  96.04  89.72 pr:   2432.80, r:    4865.61
UM TTTSOLUTION  4:  16 57(sub) 47(all), mC(39, 2)   38.59    8.05   22.19  90.28  94.98  89.76 pr:   3433.88, r:    6867.75
Peak table: 336(sub) 336(all)
Best cell:    68 indexed, Niggli aP(31, 0):    13.83    14.41    20.70    76.55    77.71    82.09 prim:   3903.28, red:    3903.28
UM TTTSOLUTION  1:  17 83(sub) 90(all), aP(44, 0)    6.60    7.79   10.41 110.68 105.46  90.05 pr:    480.49, r:     480.49
UM TTTSOLUTION  2:  18 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  3:  19 67(sub) 88(all), aP(31, 0)   10.34   10.56   20.75  83.02  78.79  62.66 pr:   1972.78, r:    1972.78
UM TTTSOLUTION  4:  20 80(sub) 77(all), mC(27, 2)   19.55    7.96   19.70  90.06 107.04  89.99 pr:   1465.58, r:    2931.16
UM TTTSOLUTION  5:  21 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  6:  22 66(sub) 53(all), aP(31, 0)   10.13   10.20   10.27  79.69  62.76  85.47 pr:    928.67, r:     928.67
Peak table: 336(sub) 336(all)
Best cell:    83 indexed, Niggli aP(44, 0):     6.60     7.79    10.41   110.68   105.46    90.05 prim:    480.49, red:     480.49
UM TTTSOLUTION  1:  23 83(sub) 90(all), aP(44, 0)    6.60    7.79   10.41 110.68 105.46  90.05 pr:    480.49, r:     480.49
UM TTTSOLUTION  2:  24 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  3:  25 67(sub) 88(all), aP(31, 0)   10.34   10.56   20.75  83.02  78.79  62.66 pr:   1972.78, r:    1972.78
UM TTTSOLUTION  4:  26 60(sub) 79(all), aP(31, 0)   10.68   15.43   21.23  83.28  79.73  80.24 pr:   3378.56, r:    3378.56
UM TTTSOLUTION  5:  27 80(sub) 77(all), mC(27, 2)   19.55    7.96   19.70  90.06 107.04  89.99 pr:   1465.58, r:    2931.16
UM TTTSOLUTION  6:  28 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  7:  29 66(sub) 53(all), aP(31, 0)   10.13   10.20   10.27  79.69  62.76  85.47 pr:    928.67, r:     928.67
Peak table: 336(sub) 336(all)
Best cell:    83 indexed, Niggli aP(44, 0):     6.60     7.79    10.41   110.68   105.46    90.05 prim:    480.49, red:     480.49
UM TTTSOLUTION  1:  30 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  31 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  32 60(sub) 79(all), aP(31, 0)   10.68   15.43   21.23  83.28  79.73  80.24 pr:   3378.56, r:    3378.56
UM TTTSOLUTION  4:  33 80(sub) 77(all), mC(27, 2)   19.55    7.96   19.70  90.06 107.04  89.99 pr:   1465.58, r:    2931.16
UM TTTSOLUTION  5:  34 81(sub) 75(all), mI(41, 2)    6.56    7.94   18.71  89.98  92.53  89.98 pr:    486.47, r:     972.94
UM TTTSOLUTION  6:  35 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  7:  36 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTTSOLUTION  1:  37 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  38 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  39 66(sub) 83(all), aP(31, 0)    6.55   10.54   15.43  73.07  79.26  74.12 pr:    974.02, r:     974.02
UM TTTSOLUTION  4:  40 80(sub) 77(all), mC(27, 2)   19.55    7.96   19.70  90.06 107.04  89.99 pr:   1465.58, r:    2931.16
UM TTTSOLUTION  5:  41 81(sub) 75(all), mI(41, 2)    6.56    7.94   18.71  89.98  92.53  89.98 pr:    486.47, r:     972.94
UM TTTSOLUTION  6:  42 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  7:  43 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTTSOLUTION  1:  44 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  45 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  46 81(sub) 75(all), mI(41, 2)    6.56    7.94   18.71  89.98  92.53  89.98 pr:    486.47, r:     972.94
UM TTTSOLUTION  4:  47 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  5:  48 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  6:  49 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  7:  50 72(sub) 64(all), aP(31, 0)   10.59   15.59   21.32  86.18  84.10  79.92 pr:   3442.27, r:    3442.27
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTTSOLUTION  1:  51 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  52 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  53 81(sub) 75(all), mI(41, 2)    6.56    7.94   18.71  89.98  92.53  89.98 pr:    486.47, r:     972.94
UM TTTSOLUTION  4:  54 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  5:  55 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  6:  56 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  7:  57 72(sub) 64(all), aP(31, 0)   10.59   15.59   21.32  86.18  84.10  79.92 pr:   3442.27, r:    3442.27
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  58 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  59 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  60 81(sub) 75(all), mI(41, 2)    6.56    7.94   18.71  89.98  92.53  89.98 pr:    486.47, r:     972.94
UM TTTSOLUTION  4:  61 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  5:  62 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  6:  63 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  7:  64 72(sub) 64(all), aP(31, 0)   10.59   15.59   21.32  86.18  84.10  79.92 pr:   3442.27, r:    3442.27
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTTSOLUTION  1:  65 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  66 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  67 90(sub) 75(all), mI(41, 2)    6.58    8.00   18.78  89.76  92.77  89.92 pr:    493.50, r:     987.00
UM TTTSOLUTION  4:  68 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  5:  69 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  6:  70 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
UM TTTSOLUTION  7:  71 72(sub) 64(all), aP(31, 0)   10.59   15.59   21.32  86.18  84.10  79.92 pr:   3442.27, r:    3442.27
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  73 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  74 90(sub) 75(all), mI(41, 2)    6.58    8.00   18.78  89.76  92.77  89.92 pr:    493.50, r:     987.00
UM TTTSOLUTION  4:  75 85(sub) 73(all), mI(27, 2)   19.71    7.97   18.76  90.32  92.59  89.69 pr:   1473.19, r:    2946.39
UM TTTSOLUTION  5:  76 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  6:  77 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  7:  78 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTTSOLUTION  1:  79 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  80 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  81 90(sub) 75(all), mI(41, 2)    6.58    8.00   18.78  89.76  92.77  89.92 pr:    493.50, r:     987.00
UM TTTSOLUTION  4:  82 85(sub) 73(all), mI(27, 2)   19.71    7.97   18.76  90.32  92.59  89.69 pr:   1473.19, r:    2946.39
UM TTTSOLUTION  5:  83 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  6:  84 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  7:  85 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  86 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  87 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  88 90(sub) 75(all), mI(41, 2)    6.58    8.00   18.78  89.76  92.77  89.92 pr:    493.50, r:     987.00
UM TTTSOLUTION  4:  89 85(sub) 73(all), mI(27, 2)   19.71    7.97   18.76  90.32  92.59  89.69 pr:   1473.19, r:    2946.39
UM TTTSOLUTION  5:  90 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  6:  91 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  7:  92 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
UM TTTSOLUTION  1:  93 69(sub) 93(all), aP(31, 0)   10.29   10.54   30.80  88.30  81.40  61.90 pr:   2909.14, r:    2909.14
UM TTTSOLUTION  2:  94 85(sub) 88(all), aP(31, 0)   10.31   10.57   20.70  82.93  79.07  62.38 pr:   1960.95, r:    1960.95
UM TTTSOLUTION  3:  95 90(sub) 75(all), mI(41, 2)    6.58    8.00   18.78  89.76  92.77  89.92 pr:    493.50, r:     987.00
UM TTTSOLUTION  4:  96 85(sub) 73(all), mI(27, 2)   19.71    7.97   18.76  90.32  92.59  89.69 pr:   1473.19, r:    2946.39
UM TTTSOLUTION  5:  97 73(sub) 73(all), aP(31, 0)    6.62   10.58   15.47  73.04  78.85  74.80 pr:    991.03, r:     991.03
UM TTTSOLUTION  6:  98 67(sub) 69(all), aP(31, 0)   15.32   17.86   19.61  70.09  73.98  83.92 pr:   4849.63, r:    4849.63
UM TTTSOLUTION  7:  99 68(sub) 68(all), aP(31, 0)   13.83   14.41   20.70  76.55  77.71  82.09 pr:   3903.28, r:    3903.28
Peak table: 336(sub) 336(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.29    10.54    30.80    88.30    81.40    61.90 prim:   2909.14, red:    2909.14
Make subset: 0.00003
Make T-vectors: 0.10284
Make unit cell: 0.31161
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 88 obs out of 336 (total:336,skipped:0) (26.19%)
   UB - matrix:
      -0.001215   -0.001370    0.000400   (  0.000059    0.000020    0.000005 )
      -0.001602    0.000503   -0.000589   (  0.000232    0.000077    0.000019 )
       0.001948   -0.002275   -0.000417   (  0.000115    0.000038    0.000009 )
   M - matrix:
       0.000008   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.308(12) 10.584(15) 30.84(4)        
      88.31(11)  81.78(10)  62.13(13) 
      V = 2942(6) 
UB fit with 88 obs out of 336 (total:336,skipped:0) (26.19%)
   UB - matrix:
      -0.001223   -0.001356    0.000398   (  0.000002    0.000002    0.000001 )
      -0.001593    0.000500   -0.000592   (  0.000003    0.000003    0.000001 )
       0.001928   -0.002263   -0.000411   (  0.000004    0.000005    0.000001 )
   M - matrix:
       0.000008   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.308(12) 10.584(15) 30.84(4)        
      88.31(11)  81.78(10)  62.13(13) 
      V = 2942(6) 
UB fit with 93 obs out of 336 (total:336,skipped:0) (27.68%)
   UB - matrix:
      -0.001225   -0.001354    0.000398   (  0.000002    0.000002    0.000001 )
      -0.001591    0.000497   -0.000592   (  0.000003    0.000003    0.000001 )
       0.001926   -0.002260   -0.000410   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.309(12) 10.593(14) 30.84(4)        
      88.32(10)  81.78(10)  62.20(12) 
      V = 2945(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 88 obs out of 336 (total:336,skipped:0) (26.19%)
   UB - matrix:
      -0.001223   -0.001356    0.000398   (  0.000002    0.000002    0.000001 )
      -0.001593    0.000500   -0.000592   (  0.000003    0.000003    0.000001 )
       0.001928   -0.002263   -0.000411   (  0.000004    0.000005    0.000001 )
   M - matrix:
       0.000008   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.308(12) 10.584(15) 30.84(4)        
      88.31(11)  81.78(10)  62.13(13) 
      V = 2942(6) 
   UB - matrix:
      -0.001225   -0.001354    0.000398   (  0.000002    0.000002    0.000001 )
      -0.001591    0.000497   -0.000592   (  0.000003    0.000003    0.000001 )
       0.001926   -0.002260   -0.000410   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 93 obs out of 336 (total:336,skipped:0) (27.68%)
    unit cell:
      10.309(12) 10.593(14) 30.84(4)        
      88.32(10)  81.78(10)  62.20(12) 
      V = 2945(6) 
   UB - matrix:
      -0.001228   -0.001357    0.000399   (  0.000002    0.000001    0.000001 )
      -0.001588    0.000502   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001924   -0.002264   -0.000411   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 234 obs out of 478 (total:478,skipped:0) (48.95%)
    unit cell:
      10.317(9) 10.568(11) 30.80(3)        
      88.14(8)  81.60(8)   62.21(10) 
      V = 2936(5) 
   UB - matrix:
      -0.001228   -0.001359    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001588    0.000503   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001925   -0.002264   -0.000411   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 235 obs out of 478 (total:478,skipped:0) (49.16%)
    unit cell:
      10.314(9) 10.565(11) 30.80(3)        
      88.11(8)  81.57(8)   62.22(10) 
      V = 2935(5) 
   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001588    0.000503   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001925   -0.002263   -0.000411   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 235 obs out of 478 (total:478,skipped:0) (49.16%)
    unit cell:
      10.312(9) 10.561(11) 30.80(3)        
      88.09(8)  81.56(8)   62.24(10) 
      V = 2934(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:45:57 2024)
*******************************************************************************************************

Bravais lattice type: P
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1974 peak locations are merged to 478 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 478 unindexed peaks to the CrysAlis peak table (478 with profile info)

   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001588    0.000503   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001925   -0.002263   -0.000411   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 235 obs out of 478 (total:478,skipped:0) (49.16%)
    unit cell:
      10.312(9) 10.561(11) 30.80(3)        
      88.09(8)  81.56(8)   62.24(10) 
      V = 2934(5) 
AUTO INFO: Finished at Thu Sep 19 11:45:57 2024
UB fit with 68 obs out of 478 (total:478,skipped:0) (14.23%)
   UB - matrix:
       0.006226    0.002758   -0.000024   (  0.000002    0.000002    0.000001 )
      -0.004438    0.003577   -0.000303   (  0.000002    0.000002    0.000001 )
      -0.000249    0.000908    0.001537   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000058    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.31(3)  5.45(5) 16.07(4)       
      91.8(4)  93.8(4)  91.8(8)  
      V = 289(4) 
UB fit with 235 obs out of 478 (total:478,skipped:0) (49.16%)
   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001588    0.000503   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001925   -0.002263   -0.000411   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.312(9) 10.561(11) 30.80(3)        
      88.09(8)  81.56(8)   62.24(10) 
      V = 2934(5) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:45:57 2024)
ID: 16048; threads 60; handles 1562; mem 753012.00 (6114644.00)kB; time: 2d 23h 50m 2s

MEMORY INFO: Memory PF:13359.0, Ph:7742.0, V:5971.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:735.4,peak PF: 966.5, WS: 330.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:13361.0, Ph:7742.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:737.2,peak PF: 966.5, WS: 332.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:45:57 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001588    0.000503   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001925   -0.002263   -0.000411   (  0.000004    0.000003    0.000001 )
     10.31200 (    0.00926 )    10.56145 (    0.01110 )    30.79668 (    0.03064 )
     88.09412 (    0.08317 )    81.55988 (    0.07894 )    62.24328 (    0.09996 )
  V =      2933.61
Selected cell (from UM rr/UM ttt/UM f):
31    10.3120    10.5614    30.7967    88.0941    81.5599    62.2433         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 10.31200 10.56145 30.79668 88.09412 81.55988 62.24328
Background parameters (old style):       50       50 SHORT follow:0
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Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:45:58 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001588    0.000503   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001925   -0.002263   -0.000411   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.312(9) 10.561(11) 30.80(3)        
      88.09(8)  81.56(8)   62.24(10) 
      V = 2934(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
PROFFITPEAK info: 1997 peaks in the peak location table
UB fit with 224 obs out of 518 (total:518,skipped:0) (43.24%)
   UB - matrix:
      -0.001229   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001589    0.000504   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001927   -0.002264   -0.000412   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.305(10) 10.561(12) 30.79(3)        
      88.08(9)   81.52(8)   62.22(11) 
      V = 2930(5) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 518
#indexed refl 228, indexation with best UB: 44.0154%

Lattice: 10.3011 10.5660 30.7757 88.054 81.465 62.231 2928.688
Rotation: 125.624 43.822 127.736

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 226 obs out of 518 (total:518,skipped:0) (43.63%)
   UB - matrix:
      -0.001230   -0.001360    0.000400   (  0.000007    0.000006    0.000001 )
      -0.001589    0.000504   -0.000593   (  0.000012    0.000011    0.000002 )
       0.001929   -0.002262   -0.000412   (  0.000019    0.000018    0.000003 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.304(10) 10.563(11) 30.78(3)        
      88.08(9)   81.51(8)   62.22(10) 
      V = 2929(5) 
OTKP changes: 167 1 1 1 
OTKP changes: 167 1 1 1 
OTKP changes: 168 1 1 1 
   UB - matrix:
      -0.001198   -0.001321    0.000389   (  0.000002    0.000002    0.000001 )
      -0.001549    0.000487   -0.000577   (  0.000002    0.000002    0.000001 )
       0.001873   -0.002198   -0.000402   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 229 obs out of 518 (total:518,skipped:0) (44.21%)
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
UB fit with 229 obs out of 518 (total:518,skipped:0) (44.21%)
   UB - matrix:
      -0.001198   -0.001321    0.000389   (  0.000002    0.000002    0.000001 )
      -0.001549    0.000487   -0.000577   (  0.000002    0.000002    0.000001 )
       0.001873   -0.002198   -0.000402   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
   UB - matrix:
      -0.001198   -0.001322    0.000389   (  0.000002    0.000002    0.000001 )
      -0.001549    0.000487   -0.000577   (  0.000002    0.000002    0.000001 )
       0.001873   -0.002198   -0.000402   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 228 obs out of 518 (total:518,skipped:0) (44.02%)
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
518 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
Run 1 Omega scan: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.631)
HKL list info: 17436 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 228 obs out of 518 (total:518,skipped:0) (44.02%)
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 11:46:00 2024)
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
User interrupt after cycle 0: isCalibraLSQex in C:\win32\pro\ex94_44_2019_26072023\code\crysalis\util\odxtal\Calibra\calibra5lsqex.cpp
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 228 obs out of 518 (total:518,skipped:0) (44.02%)

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- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |

Too few strong peaks to use incidence angle mask size adjustment
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 11:46:01 2024
PROFFITMAIN - Started at Thu Sep 19 11:46:01 2024

Process information (Thu Sep 19 11:46:02 2024)
ID: 16048; threads 58; handles 1550; mem 751560.00 (6113616.00)kB; time: 2d 23h 50m 6s

MEMORY INFO: Memory PF:13373.0, Ph:7759.0, V:5970.0;  
MEMORY INFO: Process info - Handles: 1549, Memory: PF:733.9,peak PF: 966.5, WS: 332.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:177.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
