
Process information (Thu Sep 19 11:20:14 2024)
ID: 16048; threads 61; handles 1555; mem 749316.00 (6121156.00)kB; time: 2d 23h 24m 19s

MEMORY INFO: Memory PF:12520.0, Ph:7531.0, V:5977.0;  
MEMORY INFO: Process info - Handles: 1554, Memory: PF:731.8,peak PF: 966.5, WS: 354.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 11:20:14 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.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_7294\exp_7294.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:17 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: 12 peaks in the peak location table
12 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:17 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:20:17 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: 22 peaks in the peak location table
22 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:17 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:20:17 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: 35 peaks in the peak location table
35 peak locations are merged to 13 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 13 unindexed peaks to the CrysAlis peak table (13 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:17 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:20:18 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: 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 11:20:18 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:20:18 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: 78 peaks in the peak location table
78 peak locations are merged to 23 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 23 unindexed peaks to the CrysAlis peak table (23 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:18 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...
66 peak differences on 7 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737618!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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: 0.00197
Make T-vectors: 0.19018
Make unit cell: 0.08970
Primitive unit cell refinement
UB fit with 4 obs out of 66 (total:66,skipped:0) (6.06%)
   UB - matrix:
      -0.008015   -0.007479    0.000718   (  0.000111    0.000099    0.000064 )
       0.007437   -0.004976    0.000847   (  0.000068    0.000061    0.000039 )
       0.005056    0.004218    0.008802   (  0.000143    0.000129    0.000083 )
   M - matrix:
       0.000127    0.000026    0.000038   (  0.000003    0.000002    0.000002 )
       0.000026    0.000080    0.000018   (  0.000002    0.000002    0.000001 )
       0.000038    0.000018    0.000077   (  0.000002    0.000001    0.000002 )
    unit cell:
        2.39(2)   2.77(2)   3.18(3)       
      100.7(9)  110.3(10) 106.1(8)  
      V = 18.0(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 66 (total:66,skipped:0) (6.06%)
    unit cell:
        2.39(2)   2.77(2)   3.18(3)       
      100.7(9)  110.3(10) 106.1(8)  
      V = 18.0(3) 
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 1726737619!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 23(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 74(sub) 9(all), aP(31, 0)    7.14    8.28   21.38  85.81  85.57  65.65 pr:   1147.18, r:    1147.18
Peak table: 500(sub) 23(all)
Best cell:    74 indexed, Niggli aP(31, 0):     7.14     8.28    21.38    85.81    85.57    65.65 prim:   1147.18, red:    1147.18
UM TTTSOLUTION  1:   2 74(sub) 9(all), aP(31, 0)    7.14    8.28   21.38  85.81  85.57  65.65 pr:   1147.18, r:    1147.18
Peak table: 500(sub) 23(all)
Best cell:    74 indexed, Niggli aP(31, 0):     7.14     8.28    21.38    85.81    85.57    65.65 prim:   1147.18, red:    1147.18
UM TTTSOLUTION  1:   3 74(sub) 9(all), aP(31, 0)    7.14    8.28   21.38  85.81  85.57  65.65 pr:   1147.18, r:    1147.18
Peak table: 500(sub) 23(all)
Best cell:    74 indexed, Niggli aP(31, 0):     7.14     8.28    21.38    85.81    85.57    65.65 prim:   1147.18, red:    1147.18
UM TTTSOLUTION  1:   4 74(sub) 9(all), aP(31, 0)    7.14    8.28   21.38  85.81  85.57  65.65 pr:   1147.18, r:    1147.18
Peak table: 500(sub) 23(all)
Best cell:    74 indexed, Niggli aP(31, 0):     7.14     8.28    21.38    85.81    85.57    65.65 prim:   1147.18, red:    1147.18
Make subset: 0.00053
Make T-vectors: 0.05205
Make unit cell: 0.05939
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 2 obs out of 23 (total:23,skipped:0) (8.70%)
   UB - matrix:
      -0.000394    0.002236    0.000788   (  0.000111    0.000099    0.000064 )
      -0.000841    0.002385   -0.000859   (  0.000068    0.000061    0.000039 )
      -0.003751    0.000634    0.000173   (  0.000143    0.000129    0.000083 )
   M - matrix:
       0.000127    0.000026    0.000038   (  0.000003    0.000002    0.000002 )
       0.000026    0.000080    0.000018   (  0.000002    0.000002    0.000001 )
       0.000038    0.000018    0.000077   (  0.000002    0.000001    0.000002 )
    unit cell:
       7.1(3)  8.3(3) 21.4(8)       
      86(3)   86(4)   66(4)   
      V = 1147(70) 
UB fit with 2 obs out of 23 (total:23,skipped:0) (8.70%)
   UB - matrix:
      -0.000394    0.002236    0.000788   (  0.000111    0.000099    0.000064 )
      -0.000841    0.002385   -0.000859   (  0.000068    0.000061    0.000039 )
      -0.003751    0.000634    0.000173   (  0.000143    0.000129    0.000083 )
   M - matrix:
       0.000127    0.000026    0.000038   (  0.000003    0.000002    0.000002 )
       0.000026    0.000080    0.000018   (  0.000002    0.000002    0.000001 )
       0.000038    0.000018    0.000077   (  0.000002    0.000001    0.000002 )
    unit cell:
       7.1(3)  8.3(3) 21.4(8)       
      86(3)   86(4)   66(4)   
      V = 1147(70) 
UB fit with 2 obs out of 23 (total:23,skipped:0) (8.70%)
   UB - matrix:
      -0.000394    0.002236    0.000788   (  0.000111    0.000099    0.000064 )
      -0.000841    0.002385   -0.000859   (  0.000068    0.000061    0.000039 )
      -0.003751    0.000634    0.000173   (  0.000143    0.000129    0.000083 )
   M - matrix:
       0.000127    0.000026    0.000038   (  0.000003    0.000002    0.000002 )
       0.000026    0.000080    0.000018   (  0.000002    0.000002    0.000001 )
       0.000038    0.000018    0.000077   (  0.000002    0.000001    0.000002 )
    unit cell:
       7.1(3)  8.3(3) 21.4(8)       
      86(3)   86(4)   66(4)   
      V = 1147(70) 
Primitive unit cell refinement
UB fit with 2 obs out of 23 (total:23,skipped:0) (8.70%)
   UB - matrix:
      -0.000394    0.002236    0.000788   (  0.000111    0.000099    0.000064 )
      -0.000841    0.002385   -0.000859   (  0.000068    0.000061    0.000039 )
      -0.003751    0.000634    0.000173   (  0.000143    0.000129    0.000083 )
   M - matrix:
       0.000127    0.000026    0.000038   (  0.000003    0.000002    0.000002 )
       0.000026    0.000080    0.000018   (  0.000002    0.000002    0.000001 )
       0.000038    0.000018    0.000077   (  0.000002    0.000001    0.000002 )
    unit cell:
       7.1(3)  8.3(3) 21.4(8)       
      86(3)   86(4)   66(4)   
      V = 1147(70) 
? singular matrix due to nobs<3 (nobs:2,count:23,pRefineOrientODX_CRY)
UB fit with 2 obs out of 23 (total:23,skipped:0) (8.70%)
    unit cell:
       7.1(3)  8.3(3) 21.4(8)       
      86(3)   86(4)   66(4)   
      V = 1147(70) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:19 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: 102 peaks in the peak location table
102 peak locations are merged to 30 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 30 unindexed peaks to the CrysAlis peak table (30 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:19 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...
93 peak differences on 9 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737619!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 18(sub) 21(all), aP(31, 0)   19.36   36.23   88.14  84.13  87.87  87.88 pr:  61409.13, r:   61409.13
UM TTTSOLUTION  2:   2 18(sub) 21(all), aP(31, 0)   19.36   36.23   88.14  84.13  87.87  87.88 pr:  61409.13, r:   61409.13
UM TTTSOLUTION  3:   3 21(sub) 21(all), aP(31, 0)   26.56   37.53   92.87  87.74  85.77  78.26 pr:  90374.36, r:   90374.36
UM TTTSOLUTION  4:   4 22(sub) 19(all), aP(31, 0)   28.27   42.95   44.91  86.65  86.90  74.88 pr:  52523.02, r:   52523.02
UM TTTSOLUTION  5:   5 21(sub) 17(all), aP(44, 0)   22.31   37.08   46.17  91.36  97.62  97.01 pr:  37550.94, r:   37550.94
UM TTTSOLUTION  6:   6 20(sub) 17(all), aP(44, 0)   42.26   46.15   46.37 101.94 108.19 103.50 pr:  79631.51, r:   79631.51
UM TTTSOLUTION  7:   7 15(sub) 15(all), aP(44, 0)   51.93   53.34   59.37 102.13  99.14 106.13 pr: 150265.42, r:  150265.42
Peak table: 93(sub) 93(all)
Best cell:    18 indexed, Niggli aP(31, 0):    19.36    36.23    88.14    84.13    87.87    87.88 prim:  61409.13, red:   61409.13
UM TTTSOLUTION  1:   8 24(sub) 24(all), aP(44, 0)   26.14   27.46   36.86 109.49  92.47 107.09 pr:  23545.04, r:   23545.04
UM TTTSOLUTION  2:   9 26(sub) 22(all), aP(31, 0)   27.35   41.47   62.28  86.16  83.17  78.81 pr:  68727.05, r:   68727.05
UM TTTSOLUTION  3:  10 21(sub) 21(all), aP(31, 0)   26.56   37.53   92.87  87.74  85.77  78.26 pr:  90374.36, r:   90374.36
UM TTTSOLUTION  4:  11 22(sub) 19(all), aP(31, 0)   28.27   42.95   44.91  86.65  86.90  74.88 pr:  52523.02, r:   52523.02
UM TTTSOLUTION  5:  12 21(sub) 17(all), aP(44, 0)   22.31   37.08   46.17  91.36  97.62  97.01 pr:  37550.94, r:   37550.94
UM TTTSOLUTION  6:  13 20(sub) 17(all), aP(44, 0)   42.26   46.15   46.37 101.94 108.19 103.50 pr:  79631.51, r:   79631.51
Peak table: 93(sub) 93(all)
Best cell:    24 indexed, Niggli aP(44, 0):    26.14    27.46    36.86   109.49    92.47   107.09 prim:  23545.04, red:   23545.04
UM TTTSOLUTION  1:  14 24(sub) 25(all), aP(44, 0)   19.82   27.47   31.99 110.99  98.13 101.06 pr:  15534.93, r:   15534.93
UM TTTSOLUTION  2:  15 20(sub) 24(all), aP(44, 0)   18.81   32.07   46.86 100.48  91.84 103.89 pr:  26901.54, r:   26901.54
UM TTTSOLUTION  3:  16 21(sub) 22(all), aP(31, 0)   16.61   27.26   31.78  66.76  77.78  80.14 pr:  12860.82, r:   12860.82
UM TTTSOLUTION  4:  17 26(sub) 22(all), aP(31, 0)   27.35   41.47   62.28  86.16  83.17  78.81 pr:  68727.05, r:   68727.05
UM TTTSOLUTION  5:  18 21(sub) 21(all), aP(31, 0)   26.56   37.53   92.87  87.74  85.77  78.26 pr:  90374.36, r:   90374.36
UM TTTSOLUTION  6:  19 21(sub) 20(all), aP(44, 0)   41.68   52.54   55.67  94.05 107.29 105.46 pr: 110712.55, r:  110712.55
UM TTTSOLUTION  7:  20 22(sub) 19(all), aP(31, 0)   28.27   42.95   44.91  86.65  86.90  74.88 pr:  52523.02, r:   52523.02
Peak table: 93(sub) 93(all)
Best cell:    24 indexed, Niggli aP(44, 0):    19.82    27.47    31.99   110.99    98.13   101.06 prim:  15534.93, red:   15534.93
UM TTTSOLUTION  1:  21 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  2:  22 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  3:  23 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
Peak table: 93(sub) 93(all)
Best cell:    28 indexed, Niggli aP(44, 0):    13.49    27.26    27.35   105.45    94.84    99.71 prim:   9467.02, red:    9467.02
UM TTTSOLUTION  1:  24 39(sub) 42(all), aP(44, 0)   13.56   27.10   81.62  91.66  90.29  93.63 pr:  29909.23, r:   29909.23
UM TTTSOLUTION  2:  25 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  26 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  27 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  28 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  29 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  30 28(sub) 24(all), aP(44, 0)   28.40   39.60   69.68  92.48  95.35 101.54 pr:  76308.25, r:   76308.25
Peak table: 93(sub) 93(all)
Best cell:    39 indexed, Niggli aP(44, 0):    13.56    27.10    81.62    91.66    90.29    93.63 prim:  29909.23, red:   29909.23
UM TTTSOLUTION  1:  31 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  32 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  33 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  34 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  35 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  36 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  37 28(sub) 24(all), aP(44, 0)   28.40   39.60   69.68  92.48  95.35 101.54 pr:  76308.25, r:   76308.25
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTTSOLUTION  1:  38 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  39 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  40 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  41 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  42 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  43 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  44 28(sub) 24(all), aP(44, 0)   28.40   39.60   69.68  92.48  95.35 101.54 pr:  76308.25, r:   76308.25
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTTSOLUTION  1:  45 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  46 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  47 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  48 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  49 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  50 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  51 28(sub) 24(all), aP(44, 0)   28.40   39.60   69.68  92.48  95.35 101.54 pr:  76308.25, r:   76308.25
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTTSOLUTION  1:  52 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  53 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  54 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  55 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  56 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  57 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  58 28(sub) 24(all), aP(44, 0)   28.40   39.60   69.68  92.48  95.35 101.54 pr:  76308.25, r:   76308.25
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  59 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  60 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  61 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  62 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  63 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  64 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  65 29(sub) 26(all), aP(31, 0)   40.73   80.07  104.41  72.60  79.35  82.55 pr: 318293.91, r:  318293.91
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTTSOLUTION  1:  66 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  67 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  68 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  69 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  70 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  71 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  72 29(sub) 26(all), aP(31, 0)   40.73   80.07  104.41  72.60  79.35  82.55 pr: 318293.91, r:  318293.91
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  73 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  74 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  75 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  76 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  77 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  78 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  79 29(sub) 26(all), aP(31, 0)   40.73   80.07  104.41  72.60  79.35  82.55 pr: 318293.91, r:  318293.91
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTTSOLUTION  1:  80 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  81 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  82 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  83 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  84 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  6:  85 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
UM TTTSOLUTION  7:  86 29(sub) 26(all), aP(31, 0)   40.73   80.07  104.41  72.60  79.35  82.55 pr: 318293.91, r:  318293.91
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  87 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  88 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  89 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  90 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  91 32(sub) 30(all), aP(44, 0)   40.33   41.35  110.52  99.65  95.51  94.62 pr: 179979.72, r:  179979.72
UM TTTSOLUTION  6:  92 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  7:  93 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
UM TTTSOLUTION  1:  94 40(sub) 42(all), mP(33, 1)   13.75   26.38   81.42  90.73  91.66  90.13 pr:  29515.17, r:   29515.17
UM TTTSOLUTION  2:  95 33(sub) 35(all), aP(31, 0)   19.69   32.11   77.17  85.21  84.29  81.07 pr:  47839.76, r:   47839.76
UM TTTSOLUTION  3:  96 28(sub) 35(all), aP(31, 0)   19.77   32.19   77.26  85.51  84.02  82.07 pr:  48310.03, r:   48310.03
UM TTTSOLUTION  4:  97 28(sub) 30(all), aP(44, 0)   13.49   27.26   27.35 105.45  94.84  99.71 pr:   9467.02, r:    9467.02
UM TTTSOLUTION  5:  98 32(sub) 30(all), aP(44, 0)   40.33   41.35  110.52  99.65  95.51  94.62 pr: 179979.72, r:  179979.72
UM TTTSOLUTION  6:  99 30(sub) 26(all), aP(44, 0)   11.74   14.08   18.96 102.28  95.27 108.86 pr:   2853.82, r:    2853.82
UM TTTSOLUTION  7: 100 30(sub) 26(all), aP(31, 0)   21.65   22.66   27.40  75.66  87.94  81.68 pr:  12892.50, r:   12892.50
Peak table: 93(sub) 93(all)
Best cell:    40 indexed, Niggli mP(33, 1):    13.75    26.38    81.42    90.73    91.66    90.13 prim:  29515.17, red:   29515.17
Make subset: 0.00001
Make T-vectors: 0.00418
Make unit cell: 0.21624
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 93 (total:93,skipped:0) (40.86%)
   UB - matrix:
       0.000873   -0.000075    0.000274   (  0.000111    0.000099    0.000064 )
      -0.001468    0.000342    0.000140   (  0.000068    0.000061    0.000039 )
      -0.000647   -0.000885    0.000027   (  0.000143    0.000129    0.000083 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.9(5) 27(1) 81(2)       
      91(3)   93(3) 91(3) 
      V = 26309(1600) 
UB fit with 38 obs out of 93 (total:93,skipped:0) (40.86%)
   UB - matrix:
       0.000998   -0.000098    0.000276   (  0.000094    0.000018    0.000002 )
      -0.001632    0.000373    0.000137   (  0.000125    0.000023    0.000002 )
      -0.000905   -0.000837    0.000022   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.9(5) 27(1) 81(2)       
      91(3)   93(3) 91(3) 
      V = 26309(1600) 
UB fit with 42 obs out of 93 (total:93,skipped:0) (45.16%)
   UB - matrix:
       0.000998   -0.000098    0.000276   (  0.000094    0.000018    0.000002 )
      -0.001632    0.000373    0.000137   (  0.000125    0.000023    0.000002 )
      -0.000905   -0.000837    0.000022   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.3(3) 28.2(8) 82(1)       
      92(2)   92(2)   91(2) 
      V = 23618(900) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 38 obs out of 93 (total:93,skipped:0) (40.86%)
   UB - matrix:
       0.000998   -0.000098    0.000276   (  0.000094    0.000018    0.000002 )
      -0.001632    0.000373    0.000137   (  0.000125    0.000023    0.000002 )
      -0.000905   -0.000837    0.000022   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.9(5) 27(1) 81(2)       
      91(3)   93(3) 91(3) 
      V = 26309(1600) 
   No constraint
   UB - matrix:
       0.000998   -0.000098    0.000276   (  0.000094    0.000018    0.000002 )
      -0.001632    0.000373    0.000137   (  0.000125    0.000023    0.000002 )
      -0.000905   -0.000837    0.000022   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000998   -0.000098    0.000276   (  0.000094    0.000018    0.000002 )
      -0.001632    0.000373    0.000137   (  0.000125    0.000023    0.000002 )
      -0.000905   -0.000837    0.000022   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000017    0.000000    0.000000 )
      -0.000000    0.000001    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 93 (total:93,skipped:0) (45.16%)
    unit cell:
      11.9(5) 27(1) 81(2)       
      91(3)   93(3) 91(3) 
      V = 26309(1600) 
    unit cell:
      13(20)  26(11) 80(4)       
      90.8(8) 92(10) 89(6) 
      V = 26309(50000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737620!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 30(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 30(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00198
Make T-vectors: 0.17279
Make unit cell: 0.07282
   UB - matrix:
       0.000998   -0.000098    0.000276   (  0.000094    0.000018    0.000002 )
      -0.001632    0.000373    0.000137   (  0.000125    0.000023    0.000002 )
      -0.000905   -0.000837    0.000022   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 1 obs out of 30 (total:30,skipped:0) (3.33%)
    unit cell:
      11.9(5) 27(1) 81(2)       
      91(3)   93(3) 91(3) 
      V = 26309(1600) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? singular matrix due to nobs<3 (nobs:0,count:30,pRefineOrientODX_CRY)
UB fit with 0 obs out of 30 (total:30,skipped:0) (0.00%)
    unit cell:
       7.1(3)  8.28(8) 21.38(16)       
      85.8(7) 86(2)    66(2)     
      V = 1147(40) 

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:20 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: 144 peaks in the peak location table
144 peak locations are merged to 36 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 36 unindexed peaks to the CrysAlis peak table (36 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:20 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...
108 peak differences on 13 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737620!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 12(sub) 12(all), aP(31, 0)   63.22   64.34  106.76  85.15  87.76  88.29 pr: 432230.28, r:  432230.28
Peak table: 108(sub) 108(all)
Best cell:    12 indexed, Niggli aP(31, 0):    63.22    64.34   106.76    85.15    87.76    88.29 prim: 432230.28, red:  432230.28
Peak table: 108(sub) 108(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   2 21(sub) 24(all), aP(44, 0)    8.66    9.88   13.83  93.30 102.45 114.17 pr:   1039.99, r:    1039.99
UM TTTSOLUTION  2:   3 16(sub) 22(all), aP(44, 0)   16.99   18.27   48.97  90.15  95.00 106.14 pr:  14542.18, r:   14542.18
UM TTTSOLUTION  3:   4 20(sub) 20(all), aP(44, 0)    8.82   10.60   39.97  94.41  94.49 103.59 pr:   3603.94, r:    3603.94
UM TTTSOLUTION  4:   5 20(sub) 20(all), aP(44, 0)    8.82   10.60   39.97  94.41  94.49 103.59 pr:   3603.94, r:    3603.94
UM TTTSOLUTION  5:   6 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    21 indexed, Niggli aP(44, 0):     8.66     9.88    13.83    93.30   102.45   114.17 prim:   1039.99, red:    1039.99
UM TTTSOLUTION  1:   7 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  2:   8 21(sub) 24(all), aP(44, 0)    8.66    9.88   13.83  93.30 102.45 114.17 pr:   1039.99, r:    1039.99
UM TTTSOLUTION  3:   9 24(sub) 20(all), aP(31, 0)   17.35   27.68   79.17  80.95  85.11  86.30 pr:  37366.45, r:   37366.45
UM TTTSOLUTION  4:  10 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    23 indexed, Niggli aP(44, 0):    32.91    51.65    56.73    94.64    92.21    98.01 prim:  95072.48, red:   95072.48
UM TTTSOLUTION  1:  11 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  2:  12 21(sub) 24(all), aP(44, 0)    8.66    9.88   13.83  93.30 102.45 114.17 pr:   1039.99, r:    1039.99
UM TTTSOLUTION  3:  13 24(sub) 20(all), aP(31, 0)   17.35   27.68   79.17  80.95  85.11  86.30 pr:  37366.45, r:   37366.45
UM TTTSOLUTION  4:  14 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    23 indexed, Niggli aP(44, 0):    32.91    51.65    56.73    94.64    92.21    98.01 prim:  95072.48, red:   95072.48
UM TTTSOLUTION  1:  15 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  16 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  3:  17 21(sub) 24(all), aP(44, 0)    8.66    9.88   13.83  93.30 102.45 114.17 pr:   1039.99, r:    1039.99
UM TTTSOLUTION  4:  18 24(sub) 20(all), aP(31, 0)   17.35   27.68   79.17  80.95  85.11  86.30 pr:  37366.45, r:   37366.45
UM TTTSOLUTION  5:  19 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
UM TTTSOLUTION  6:  20 21(sub) 18(all), aP(44, 0)    4.83   10.29   11.53 114.32  96.56  90.46 pr:    517.46, r:     517.46
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTTSOLUTION  1:  21 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  22 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  23 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  24 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTTSOLUTION  1:  25 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  26 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  27 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  28 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTTSOLUTION  1:  29 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  30 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  31 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  32 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  33 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  34 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  36 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  37 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  38 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  39 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  40 22(sub) 20(all), aP(44, 0)   12.41   55.06   55.77  99.38  94.16  92.54 pr:  37423.72, r:   37423.72
UM TTTSOLUTION  7:  41 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTTSOLUTION  1:  42 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  43 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  44 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  45 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  46 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  47 22(sub) 20(all), aP(44, 0)   12.41   55.06   55.77  99.38  94.16  92.54 pr:  37423.72, r:   37423.72
UM TTTSOLUTION  7:  48 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  50 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  51 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  52 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  53 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  54 22(sub) 20(all), aP(44, 0)   12.41   55.06   55.77  99.38  94.16  92.54 pr:  37423.72, r:   37423.72
UM TTTSOLUTION  7:  55 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTTSOLUTION  1:  56 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  57 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  58 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  59 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  60 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  61 22(sub) 20(all), aP(44, 0)   12.41   55.06   55.77  99.38  94.16  92.54 pr:  37423.72, r:   37423.72
UM TTTSOLUTION  7:  62 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  64 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  65 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  66 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  67 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  68 22(sub) 20(all), aP(44, 0)   12.41   55.06   55.77  99.38  94.16  92.54 pr:  37423.72, r:   37423.72
UM TTTSOLUTION  7:  69 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
UM TTTSOLUTION  1:  70 30(sub) 28(all), aP(31, 0)   32.75   80.70  112.49  72.04  82.78  88.52 pr: 280574.30, r:  280574.30
UM TTTSOLUTION  2:  71 32(sub) 26(all), aP(31, 0)   21.31   21.77   26.47  86.08  74.74  70.07 pr:  11132.78, r:   11132.78
UM TTTSOLUTION  3:  72 23(sub) 26(all), aP(44, 0)   32.91   51.65   56.73  94.64  92.21  98.01 pr:  95072.48, r:   95072.48
UM TTTSOLUTION  4:  73 23(sub) 24(all), aP(44, 0)    9.80   19.15   72.89  93.04  92.40 104.34 pr:  13214.74, r:   13214.74
UM TTTSOLUTION  5:  74 27(sub) 24(all), aP(44, 0)   81.06   84.49   99.91  98.81 103.28 106.71 pr: 619992.53, r:  619992.53
UM TTTSOLUTION  6:  75 22(sub) 20(all), aP(44, 0)   12.41   55.06   55.77  99.38  94.16  92.54 pr:  37423.72, r:   37423.72
UM TTTSOLUTION  7:  76 23(sub) 20(all), aP(31, 0)   24.01   77.17   81.43  85.21  83.79  83.31 pr: 148585.10, r:  148585.10
Peak table: 108(sub) 108(all)
Best cell:    30 indexed, Niggli aP(31, 0):    32.75    80.70   112.49    72.04    82.78    88.52 prim: 280574.30, red:  280574.30
Make subset: 0.00001
Make T-vectors: 0.00646
Make unit cell: 0.20822
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 108 (total:108,skipped:0) (25.93%)
   UB - matrix:
       0.000011   -0.000324    0.000103   (  0.000094    0.000018    0.000002 )
      -0.000740   -0.000022   -0.000031   (  0.000125    0.000023    0.000002 )
       0.000221   -0.000042   -0.000211   (  0.000136    0.000026    0.000002 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      33.2(5) 80.6(3) 113.1(5)       
      72.3(4) 81.8(7)  88.7(6) 
      V = 285851(4000) 
UB fit with 28 obs out of 108 (total:108,skipped:0) (25.93%)
   UB - matrix:
       0.000009   -0.000323    0.000102   (  0.000006    0.000001    0.000001 )
      -0.000728   -0.000025   -0.000029   (  0.000012    0.000003    0.000001 )
       0.000227   -0.000043   -0.000210   (  0.000004    0.000001    0.000001 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      33.2(5) 80.6(3) 113.1(5)       
      72.3(4) 81.8(7)  88.7(6) 
      V = 285851(4000) 
UB fit with 28 obs out of 108 (total:108,skipped:0) (25.93%)
   UB - matrix:
       0.000009   -0.000323    0.000102   (  0.000006    0.000001    0.000001 )
      -0.000728   -0.000025   -0.000029   (  0.000012    0.000003    0.000001 )
       0.000227   -0.000043   -0.000210   (  0.000004    0.000001    0.000001 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      33.2(5) 80.6(3) 113.1(5)       
      72.3(4) 81.8(7)  88.7(6) 
      V = 285851(4000) 
Primitive unit cell refinement
UB fit with 28 obs out of 108 (total:108,skipped:0) (25.93%)
   UB - matrix:
       0.000009   -0.000323    0.000102   (  0.000006    0.000001    0.000001 )
      -0.000728   -0.000025   -0.000029   (  0.000012    0.000003    0.000001 )
       0.000227   -0.000043   -0.000210   (  0.000004    0.000001    0.000001 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      33.2(5) 80.6(3) 113.1(5)       
      72.3(4) 81.8(7)  88.7(6) 
      V = 285851(4000) 
   UB - matrix:
       0.000009   -0.000323    0.000102   (  0.000006    0.000001    0.000001 )
      -0.000728   -0.000025   -0.000029   (  0.000012    0.000003    0.000001 )
       0.000227   -0.000043   -0.000210   (  0.000004    0.000001    0.000001 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 108 (total:108,skipped:0) (25.93%)
    unit cell:
      33.2(5) 80.6(3) 113.1(5)       
      72.3(4) 81.8(7)  88.7(6) 
      V = 285851(4000) 
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 1726737620!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 36(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 36(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00208
Make T-vectors: 0.18526
Make unit cell: 0.10148
   UB - matrix:
       0.000009   -0.000323    0.000102   (  0.000006    0.000001    0.000001 )
      -0.000728   -0.000025   -0.000029   (  0.000012    0.000003    0.000001 )
       0.000227   -0.000043   -0.000210   (  0.000004    0.000001    0.000001 )
   M - matrix:
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 3 obs out of 36 (total:36,skipped:0) (8.33%)
    unit cell:
      60.1784   77.5673   109.3239         
      66.1496   82.2326    91.1677   
      V = 460861.8771   
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:21 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:21 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: 172 peaks in the peak location table
172 peak locations are merged to 44 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 44 unindexed peaks to the CrysAlis peak table (44 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:21 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...
122 peak differences on 16 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737621!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 16(sub) 14(all), aP(44, 0)   28.25   34.03  107.79  94.20  91.52 109.78 pr:  97124.65, r:   97124.65
Peak table: 122(sub) 122(all)
Best cell:    16 indexed, Niggli aP(44, 0):    28.25    34.03   107.79    94.20    91.52   109.78 prim:  97124.65, red:   97124.65
UM TTTSOLUTION  1:   2 13(sub) 20(all), aP(44, 0)   34.49   85.11  106.65  93.92  96.00  94.93 pr: 309278.65, r:  309278.65
UM TTTSOLUTION  2:   3 16(sub) 14(all), aP(44, 0)   28.25   34.03  107.79  94.20  91.52 109.78 pr:  97124.65, r:   97124.65
Peak table: 122(sub) 122(all)
Best cell:    13 indexed, Niggli aP(44, 0):    34.49    85.11   106.65    93.92    96.00    94.93 prim: 309278.65, red:  309278.65
UM TTTSOLUTION  1:   4 26(sub) 30(all), aP(44, 0)   41.07   90.81  116.04 112.31  93.26  99.39 pr: 391700.34, r:  391700.34
UM TTTSOLUTION  2:   5 24(sub) 26(all), aP(44, 0)   58.15   80.79  101.71  97.97 102.41 102.85 pr: 446207.78, r:  446207.78
UM TTTSOLUTION  3:   6 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  4:   7 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
Peak table: 122(sub) 122(all)
Best cell:    26 indexed, Niggli aP(44, 0):    41.07    90.81   116.04   112.31    93.26    99.39 prim: 391700.34, red:  391700.34
UM TTTSOLUTION  1:   8 26(sub) 30(all), aP(44, 0)   41.07   90.81  116.04 112.31  93.26  99.39 pr: 391700.34, r:  391700.34
UM TTTSOLUTION  2:   9 23(sub) 28(all), aP(44, 0)   27.06   58.24  113.94  94.37  92.95 102.91 pr: 174070.75, r:  174070.75
UM TTTSOLUTION  3:  10 24(sub) 26(all), aP(44, 0)   58.15   80.79  101.71  97.97 102.41 102.85 pr: 446207.78, r:  446207.78
UM TTTSOLUTION  4:  11 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  12 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
UM TTTSOLUTION  6:  13 21(sub) 22(all), aP(44, 0)   21.68   24.69   29.09 102.26 108.60 106.88 pr:  13301.61, r:   13301.61
UM TTTSOLUTION  7:  14 21(sub) 22(all), aP(31, 0)   22.24   28.24   88.60  85.28  84.74  71.63 pr:  52514.62, r:   52514.62
Peak table: 122(sub) 122(all)
Best cell:    26 indexed, Niggli aP(44, 0):    41.07    90.81   116.04   112.31    93.26    99.39 prim: 391700.34, red:  391700.34
UM TTTSOLUTION  1:  15 26(sub) 30(all), aP(44, 0)   41.07   90.81  116.04 112.31  93.26  99.39 pr: 391700.34, r:  391700.34
UM TTTSOLUTION  2:  16 23(sub) 28(all), aP(44, 0)   27.06   58.24  113.94  94.37  92.95 102.91 pr: 174070.75, r:  174070.75
UM TTTSOLUTION  3:  17 24(sub) 26(all), aP(44, 0)   58.15   80.79  101.71  97.97 102.41 102.85 pr: 446207.78, r:  446207.78
UM TTTSOLUTION  4:  18 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  19 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  6:  20 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
UM TTTSOLUTION  7:  21 22(sub) 24(all), aP(31, 0)   42.40   67.97  105.40  80.86  86.59  77.23 pr: 292399.07, r:  292399.07
Peak table: 122(sub) 122(all)
Best cell:    26 indexed, Niggli aP(44, 0):    41.07    90.81   116.04   112.31    93.26    99.39 prim: 391700.34, red:  391700.34
UM TTTSOLUTION  1:  22 26(sub) 30(all), aP(44, 0)   41.07   90.81  116.04 112.31  93.26  99.39 pr: 391700.34, r:  391700.34
UM TTTSOLUTION  2:  23 23(sub) 28(all), aP(44, 0)   27.06   58.24  113.94  94.37  92.95 102.91 pr: 174070.75, r:  174070.75
UM TTTSOLUTION  3:  24 24(sub) 26(all), aP(44, 0)   58.15   80.79  101.71  97.97 102.41 102.85 pr: 446207.78, r:  446207.78
UM TTTSOLUTION  4:  25 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  26 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  6:  27 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
UM TTTSOLUTION  7:  28 22(sub) 24(all), aP(31, 0)   42.40   67.97  105.40  80.86  86.59  77.23 pr: 292399.07, r:  292399.07
Peak table: 122(sub) 122(all)
Best cell:    26 indexed, Niggli aP(44, 0):    41.07    90.81   116.04   112.31    93.26    99.39 prim: 391700.34, red:  391700.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 26(sub) 30(all), aP(44, 0)   41.07   90.81  116.04 112.31  93.26  99.39 pr: 391700.34, r:  391700.34
UM TTTSOLUTION  2:  30 23(sub) 28(all), aP(44, 0)   27.06   58.24  113.94  94.37  92.95 102.91 pr: 174070.75, r:  174070.75
UM TTTSOLUTION  3:  31 24(sub) 26(all), aP(44, 0)   58.15   80.79  101.71  97.97 102.41 102.85 pr: 446207.78, r:  446207.78
UM TTTSOLUTION  4:  32 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  33 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  6:  34 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
UM TTTSOLUTION  7:  35 22(sub) 24(all), aP(31, 0)   42.40   67.97  105.40  80.86  86.59  77.23 pr: 292399.07, r:  292399.07
Peak table: 122(sub) 122(all)
Best cell:    26 indexed, Niggli aP(44, 0):    41.07    90.81   116.04   112.31    93.26    99.39 prim: 391700.34, red:  391700.34
UM TTTSOLUTION  1:  36 30(sub) 32(all), aP(31, 0)   48.20   88.64  116.02  67.69  82.47  87.18 pr: 454665.76, r:  454665.76
UM TTTSOLUTION  2:  37 26(sub) 30(all), aP(44, 0)   41.07   90.81  116.04 112.31  93.26  99.39 pr: 391700.34, r:  391700.34
UM TTTSOLUTION  3:  38 23(sub) 28(all), aP(44, 0)   27.06   58.24  113.94  94.37  92.95 102.91 pr: 174070.75, r:  174070.75
UM TTTSOLUTION  4:  39 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  40 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  6:  41 28(sub) 24(all), aP(31, 0)   28.76   29.11   77.08  81.25  89.42  62.56 pr:  56480.89, r:   56480.89
UM TTTSOLUTION  7:  42 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
Peak table: 122(sub) 122(all)
Best cell:    30 indexed, Niggli aP(31, 0):    48.20    88.64   116.02    67.69    82.47    87.18 prim: 454665.76, red:  454665.76
UM TTTSOLUTION  1:  43 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  44 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  45 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  46 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  47 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  6:  48 28(sub) 24(all), aP(31, 0)   28.76   29.11   77.08  81.25  89.42  62.56 pr:  56480.89, r:   56480.89
UM TTTSOLUTION  7:  49 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTTSOLUTION  1:  50 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  51 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  52 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  53 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  5:  54 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  6:  55 28(sub) 24(all), aP(31, 0)   28.76   29.11   77.08  81.25  89.42  62.56 pr:  56480.89, r:   56480.89
UM TTTSOLUTION  7:  56 28(sub) 24(all), aP(31, 0)   28.72   87.93   89.30  70.99  83.90  86.45 pr: 211912.18, r:  211912.18
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTTSOLUTION  1:  57 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  58 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  59 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  60 34(sub) 30(all), aP(44, 0)   24.24   31.55   51.18  92.82 101.39  97.09 pr:  37971.61, r:   37971.61
UM TTTSOLUTION  5:  61 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  6:  62 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  7:  63 28(sub) 24(all), aP(31, 0)   28.76   29.11   77.08  81.25  89.42  62.56 pr:  56480.89, r:   56480.89
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTTSOLUTION  1:  64 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  65 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  66 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  67 34(sub) 30(all), aP(44, 0)   24.24   31.55   51.18  92.82 101.39  97.09 pr:  37971.61, r:   37971.61
UM TTTSOLUTION  5:  68 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  6:  69 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  7:  70 28(sub) 24(all), aP(31, 0)   28.76   29.11   77.08  81.25  89.42  62.56 pr:  56480.89, r:   56480.89
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  72 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  73 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  74 34(sub) 30(all), aP(44, 0)   24.24   31.55   51.18  92.82 101.39  97.09 pr:  37971.61, r:   37971.61
UM TTTSOLUTION  5:  75 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  6:  76 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
UM TTTSOLUTION  7:  77 28(sub) 24(all), aP(31, 0)   28.76   29.11   77.08  81.25  89.42  62.56 pr:  56480.89, r:   56480.89
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTTSOLUTION  1:  78 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  79 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  80 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  81 34(sub) 30(all), aP(44, 0)   24.24   31.55   51.18  92.82 101.39  97.09 pr:  37971.61, r:   37971.61
UM TTTSOLUTION  5:  82 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  6:  83 28(sub) 24(all), aP(44, 0)   15.23   22.57   28.67 109.33  93.30  99.70 pr:   9097.57, r:    9097.57
UM TTTSOLUTION  7:  84 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  85 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  86 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  87 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  88 34(sub) 30(all), aP(44, 0)   24.24   31.55   51.18  92.82 101.39  97.09 pr:  37971.61, r:   37971.61
UM TTTSOLUTION  5:  89 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  6:  90 28(sub) 24(all), aP(44, 0)   15.23   22.57   28.67 109.33  93.30  99.70 pr:   9097.57, r:    9097.57
UM TTTSOLUTION  7:  91 28(sub) 24(all), aP(31, 0)   13.40   25.74   49.52  80.99  85.07  84.12 pr:  16732.10, r:   16732.10
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
UM TTTSOLUTION  1:  92 39(sub) 38(all), aP(44, 0)   59.17   77.36   97.13  98.03  93.54 100.53 pr: 431084.42, r:  431084.42
UM TTTSOLUTION  2:  93 32(sub) 36(all), aP(31, 0)   60.24   62.06   79.69  70.01  83.05  65.01 pr: 253669.97, r:  253669.97
UM TTTSOLUTION  3:  94 34(sub) 32(all), aP(31, 0)   29.34   45.44   55.59  78.88  88.05  71.17 pr:  68799.99, r:   68799.99
UM TTTSOLUTION  4:  95 34(sub) 30(all), aP(44, 0)   24.24   31.55   51.18  92.82 101.39  97.09 pr:  37971.61, r:   37971.61
UM TTTSOLUTION  5:  96 28(sub) 26(all), aP(44, 0)   49.18   61.18   80.37  97.40 106.88 110.32 pr: 209758.27, r:  209758.27
UM TTTSOLUTION  6:  97 29(sub) 26(all), aP(44, 0)   66.75   88.35  100.91 104.71 100.41  96.08 pr: 558888.34, r:  558888.34
UM TTTSOLUTION  7:  98 28(sub) 24(all), aP(44, 0)   15.23   22.57   28.67 109.33  93.30  99.70 pr:   9097.57, r:    9097.57
Peak table: 122(sub) 122(all)
Best cell:    39 indexed, Niggli aP(44, 0):    59.17    77.36    97.13    98.03    93.54   100.53 prim: 431084.42, red:  431084.42
Make subset: 0.00001
Make T-vectors: 0.01549
Make unit cell: 0.23052
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 122 (total:122,skipped:0) (31.15%)
   UB - matrix:
       0.000117    0.000216    0.000222   (  0.000006    0.000001    0.000001 )
      -0.000382   -0.000109    0.000088   (  0.000012    0.000003    0.000001 )
       0.000168   -0.000231    0.000107   (  0.000004    0.000001    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      61.6(5) 76.4(7)  97.1(7)       
      98.1(7) 93.3(7) 100.2(8) 
      V = 443734(6000) 
UB fit with 38 obs out of 122 (total:122,skipped:0) (31.15%)
   UB - matrix:
       0.000118    0.000216    0.000222   (  0.000004    0.000002    0.000000 )
      -0.000368   -0.000101    0.000090   (  0.000004    0.000002    0.000000 )
       0.000153   -0.000239    0.000106   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      61.6(5) 76.4(7)  97.1(7)       
      98.1(7) 93.3(7) 100.2(8) 
      V = 443734(6000) 
UB fit with 38 obs out of 122 (total:122,skipped:0) (31.15%)
   UB - matrix:
       0.000118    0.000216    0.000222   (  0.000004    0.000002    0.000000 )
      -0.000368   -0.000101    0.000090   (  0.000004    0.000002    0.000000 )
       0.000153   -0.000239    0.000106   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      61.6(5) 76.4(7)  97.1(7)       
      98.1(7) 93.3(7) 100.2(8) 
      V = 443734(6000) 
Primitive unit cell refinement
UB fit with 38 obs out of 122 (total:122,skipped:0) (31.15%)
   UB - matrix:
       0.000118    0.000216    0.000222   (  0.000004    0.000002    0.000000 )
      -0.000368   -0.000101    0.000090   (  0.000004    0.000002    0.000000 )
       0.000153   -0.000239    0.000106   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      61.6(5) 76.4(7)  97.1(7)       
      98.1(7) 93.3(7) 100.2(8) 
      V = 443734(6000) 
   UB - matrix:
       0.000118    0.000216    0.000222   (  0.000004    0.000002    0.000000 )
      -0.000368   -0.000101    0.000090   (  0.000004    0.000002    0.000000 )
       0.000153   -0.000239    0.000106   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 122 (total:122,skipped:0) (31.15%)
    unit cell:
      61.6(5) 76.4(7)  97.1(7)       
      98.1(7) 93.3(7) 100.2(8) 
      V = 443734(6000) 
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 1726737621!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00200
Make T-vectors: 0.18919
Make unit cell: 0.06880
   UB - matrix:
       0.000118    0.000216    0.000222   (  0.000004    0.000002    0.000000 )
      -0.000368   -0.000101    0.000090   (  0.000004    0.000002    0.000000 )
       0.000153   -0.000239    0.000106   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 44 (total:44,skipped:0) (0.00%)
    unit cell:
      61.6(5) 76.4(7)  97.1(7)       
      98.1(7) 93.3(7) 100.2(8) 
      V = 443734(6000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:22 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: 192 peaks in the peak location table
192 peak locations are merged to 53 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 53 unindexed peaks to the CrysAlis peak table (53 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:22 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...
161 peak differences on 18 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737622!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 6(sub) 6(all), mC(27, 2)   27.94    2.16   40.76  89.53 105.29  89.62 pr:   1187.00, r:    2374.00
Peak table: 161(sub) 161(all)
Best cell:     6 indexed, Niggli mC(27, 2):    27.94     2.16    40.76    89.53   105.29    89.62 prim:   1187.00, red:    2374.00
UM TTTSOLUTION  1:   2 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  2:   3 14(sub) 12(all), mI(39, 2)   44.69   28.52   75.52  89.05  97.40  89.38 pr:  47717.54, r:   95435.09
UM TTTSOLUTION  3:   4 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    15 indexed, Niggli mC(10, 2):    28.68    28.91    27.44    89.34   106.21    90.67 prim:  10919.71, red:   21839.41
UM TTTSOLUTION  1:   5 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  2:   6 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  3:   7 14(sub) 12(all), mI(39, 2)   44.69   28.52   75.52  89.05  97.40  89.38 pr:  47717.54, r:   95435.09
UM TTTSOLUTION  4:   8 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    17 indexed, Niggli aP(44, 0):    35.01    50.20    61.81   102.41    94.07    99.64 prim: 103941.18, red:  103941.18
UM TTTSOLUTION  1:   9 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  2:  10 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  3:  11 14(sub) 12(all), mI(39, 2)   44.69   28.52   75.52  89.05  97.40  89.38 pr:  47717.54, r:   95435.09
UM TTTSOLUTION  4:  12 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    17 indexed, Niggli aP(44, 0):    35.01    50.20    61.81   102.41    94.07    99.64 prim: 103941.18, red:  103941.18
UM TTTSOLUTION  1:  13 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  2:  14 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  3:  15 14(sub) 12(all), mI(39, 2)   44.69   28.52   75.52  89.05  97.40  89.38 pr:  47717.54, r:   95435.09
UM TTTSOLUTION  4:  16 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    17 indexed, Niggli aP(44, 0):    35.01    50.20    61.81   102.41    94.07    99.64 prim: 103941.18, red:  103941.18
UM TTTSOLUTION  1:  17 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  2:  18 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  3:  19 14(sub) 12(all), mI(39, 2)   44.69   28.52   75.52  89.05  97.40  89.38 pr:  47717.54, r:   95435.09
UM TTTSOLUTION  4:  20 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    17 indexed, Niggli aP(44, 0):    35.01    50.20    61.81   102.41    94.07    99.64 prim: 103941.18, red:  103941.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
UM TTTSOLUTION  2:  22 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  3:  23 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  4:  24 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTTSOLUTION  1:  25 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
UM TTTSOLUTION  2:  26 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  3:  27 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  4:  28 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTTSOLUTION  1:  29 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
UM TTTSOLUTION  2:  30 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  3:  31 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  4:  32 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTTSOLUTION  1:  33 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
UM TTTSOLUTION  2:  34 17(sub) 16(all), aP(44, 0)   35.01   50.20   61.81 102.41  94.07  99.64 pr: 103941.18, r:  103941.18
UM TTTSOLUTION  3:  35 15(sub) 12(all), mC(10, 2)   28.68   28.91   27.44  89.34 106.21  90.67 pr:  10919.71, r:   21839.41
UM TTTSOLUTION  4:  36 15(sub) 12(all), aP(44, 0)   16.07   28.00   43.38  96.50  96.94 105.07 pr:  18495.01, r:   18495.01
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTTSOLUTION  1:  38 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
UM TTTSOLUTION  2:  40 20(sub) 18(all), mC(27, 2)   46.85   20.63   45.34  89.16 108.82  89.05 pr:  20730.24, r:   41460.49
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
UM TTTSOLUTION  1:  41 22(sub) 22(all), aP(31, 0)   53.86   69.44   72.24  85.99  86.07  84.72 pr: 267881.92, r:  267881.92
UM TTTSOLUTION  2:  42 20(sub) 18(all), mC(27, 2)   46.85   20.63   45.34  89.16 108.82  89.05 pr:  20730.24, r:   41460.49
Peak table: 161(sub) 161(all)
Best cell:    22 indexed, Niggli aP(31, 0):    53.86    69.44    72.24    85.99    86.07    84.72 prim: 267881.92, red:  267881.92
Make subset: 0.00001
Make T-vectors: 0.00864
Make unit cell: 0.11635
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 161 (total:161,skipped:0) (11.18%)
   UB - matrix:
       0.000064   -0.000085   -0.000333   (  0.000004    0.000002    0.000000 )
       0.000016   -0.000354    0.000102   (  0.000004    0.000002    0.000000 )
      -0.000464    0.000008   -0.000020   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.84(11) 69.3(6) 72.5(8)       
      86.0(8)   85.9(7) 84.9(6) 
      V = 268135(4000) 
UB fit with 18 obs out of 161 (total:161,skipped:0) (11.18%)
   UB - matrix:
       0.000064   -0.000086   -0.000332   (  0.000000    0.000004    0.000004 )
       0.000016   -0.000354    0.000103   (  0.000000    0.000003    0.000003 )
      -0.000464    0.000007   -0.000019   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.84(11) 69.3(6) 72.5(8)       
      86.0(8)   85.9(7) 84.9(6) 
      V = 268135(4000) 
UB fit with 22 obs out of 161 (total:161,skipped:0) (13.66%)
   UB - matrix:
       0.000064   -0.000084   -0.000334   (  0.000000    0.000003    0.000003 )
       0.000016   -0.000351    0.000100   (  0.000000    0.000004    0.000004 )
      -0.000465   -0.000000   -0.000011   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.77(10) 69.8(7) 72.4(7)       
      86.5(8)   84.7(7) 86.0(7) 
      V = 269616(3000) 
Primitive unit cell refinement
UB fit with 18 obs out of 161 (total:161,skipped:0) (11.18%)
   UB - matrix:
       0.000064   -0.000086   -0.000332   (  0.000000    0.000004    0.000004 )
       0.000016   -0.000354    0.000103   (  0.000000    0.000003    0.000003 )
      -0.000464    0.000007   -0.000019   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.84(11) 69.3(6) 72.5(8)       
      86.0(8)   85.9(7) 84.9(6) 
      V = 268135(4000) 
   UB - matrix:
       0.000064   -0.000084   -0.000334   (  0.000000    0.000003    0.000003 )
       0.000016   -0.000351    0.000100   (  0.000000    0.000004    0.000004 )
      -0.000465   -0.000000   -0.000011   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 161 (total:161,skipped:0) (13.66%)
    unit cell:
      53.77(10) 69.8(7) 72.4(7)       
      86.5(8)   84.7(7) 86.0(7) 
      V = 269616(3000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737622!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 53(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00204
Make T-vectors: 0.20482
Make unit cell: 0.08646
   UB - matrix:
       0.000064   -0.000084   -0.000334   (  0.000000    0.000003    0.000003 )
       0.000016   -0.000351    0.000100   (  0.000000    0.000004    0.000004 )
      -0.000465   -0.000000   -0.000011   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 53 (total:53,skipped:0) (0.00%)
    unit cell:
      53.77(10) 69.8(7) 72.4(7)       
      86.5(8)   84.7(7) 86.0(7) 
      V = 269616(3000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:22 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: 227 peaks in the peak location table
227 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 11:20:22 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...
198 peak differences on 22 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737622!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 11(sub) 12(all), aP(31, 0)    3.61    4.42   13.07  85.38  87.46  85.32 pr:    207.02, r:     207.02
UM TTTSOLUTION  2:   2 15(sub) 12(all), aP(31, 0)    4.36    5.35   10.51  87.68  81.63  75.67 pr:    234.99, r:     234.99
Peak table: 198(sub) 198(all)
Best cell:    11 indexed, Niggli aP(31, 0):     3.61     4.42    13.07    85.38    87.46    85.32 prim:    207.02, red:     207.02
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03562
Make unit cell: 0.06281
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 6 obs out of 198 (total:198,skipped:0) (3.03%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 6 obs out of 198 (total:198,skipped:0) (3.03%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 6 obs out of 198 (total:198,skipped:0) (3.03%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
Primitive unit cell refinement
UB fit with 6 obs out of 198 (total:198,skipped:0) (3.03%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 6 obs out of 198 (total:198,skipped:0) (3.03%)
    unit cell:
      465.1465   984.6278   1325.4074         
       85.38(11)  87.46(11)   85.32(5)  
      V = 0() 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 66 (total:66,skipped:0) (7.58%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 66 (total:66,skipped:0) (7.58%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 66 (total:66,skipped:0) (7.58%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 9.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 0.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 9.1%; starting indexation 9.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 66 (total:66,skipped:0) (9.09%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 66 (total:66,skipped:0) (9.09%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:23 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:23 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: 246 peaks in the peak location table
246 peak locations are merged to 72 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 72 unindexed peaks to the CrysAlis peak table (72 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:23 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...
212 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 1726737623!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.03928
Make unit cell: 0.04250
Primitive unit cell refinement
UB fit with 8 obs out of 212 (total:212,skipped:0) (3.77%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 8 obs out of 212 (total:212,skipped:0) (3.77%)
    unit cell:
      1645(4000000)  1683(4000000)  1237(1900000)        
        85.38(11)      87.46(11)      85.32(5)     
      V = 0() 
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 1726737623!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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: 0.00198
Make T-vectors: 0.23205
Make unit cell: 0.07845
   UB - matrix:
       0.005489   -0.003749   -0.000277   (  0.000000    0.000003    0.000003 )
       0.004052    0.004318   -0.000425   (  0.000000    0.000004    0.000004 )
       0.001469   -0.000031    0.001860   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000044   -0.000042    0.000001   (  0.000001    0.000007    0.000000 )
      -0.000042    0.000041    0.000001   (  0.000007    0.000013    0.000002 )
       0.000001    0.000001    0.000004   (  0.000000    0.000002    0.000000 )
UB fit with 6 obs out of 72 (total:72,skipped:0) (8.33%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 72 (total:72,skipped:0) (8.33%)
    unit cell:
       3.611(2)  4.417(2) 13.07(3)       
      85.38(11) 87.46(11) 85.32(5) 
      V = 207.0(5) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:23 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:23 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: 266 peaks in the peak location table
266 peak locations are merged to 78 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 78 unindexed peaks to the CrysAlis peak table (78 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:23 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...
228 peak differences on 26 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737623!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 19(sub) 20(all), aP(31, 0)    8.14   21.29   72.87  88.56  88.80  80.77 pr:  12451.67, r:   12451.67
Peak table: 228(sub) 228(all)
Best cell:    19 indexed, Niggli aP(31, 0):     8.14    21.29    72.87    88.56    88.80    80.77 prim:  12451.67, red:   12451.67
UM TTTSOLUTION  1:   2 19(sub) 20(all), aP(31, 0)    8.14   21.29   72.87  88.56  88.80  80.77 pr:  12451.67, r:   12451.67
Peak table: 228(sub) 228(all)
Best cell:    19 indexed, Niggli aP(31, 0):     8.14    21.29    72.87    88.56    88.80    80.77 prim:  12451.67, red:   12451.67
UM TTTSOLUTION  1:   3 19(sub) 20(all), aP(31, 0)    8.14   21.29   72.87  88.56  88.80  80.77 pr:  12451.67, r:   12451.67
Peak table: 228(sub) 228(all)
Best cell:    19 indexed, Niggli aP(31, 0):     8.14    21.29    72.87    88.56    88.80    80.77 prim:  12451.67, red:   12451.67
UM TTTSOLUTION  1:   4 19(sub) 20(all), aP(31, 0)    8.14   21.29   72.87  88.56  88.80  80.77 pr:  12451.67, r:   12451.67
Peak table: 228(sub) 228(all)
Best cell:    19 indexed, Niggli aP(31, 0):     8.14    21.29    72.87    88.56    88.80    80.77 prim:  12451.67, red:   12451.67
Make subset: 0.00002
Make T-vectors: 0.02341
Make unit cell: 0.02758
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 228 (total:228,skipped:0) (8.77%)
   UB - matrix:
       0.001674    0.000409   -0.000257   (  0.000000    0.000003    0.000003 )
      -0.002600    0.000300   -0.000183   (  0.000000    0.000004    0.000004 )
      -0.000463    0.001082    0.000139   (  0.000000    0.000004    0.000004 )
   M - matrix:
       0.000010   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
UB fit with 20 obs out of 228 (total:228,skipped:0) (8.77%)
   UB - matrix:
       0.001720    0.000410   -0.000256   (  0.000112    0.000003    0.000001 )
      -0.002621    0.000300   -0.000183   (  0.000148    0.000003    0.000001 )
      -0.000355    0.001081    0.000141   (  0.000057    0.000001    0.000000 )
   M - matrix:
       0.000010   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
UB fit with 20 obs out of 228 (total:228,skipped:0) (8.77%)
   UB - matrix:
       0.001720    0.000410   -0.000256   (  0.000112    0.000003    0.000001 )
      -0.002621    0.000300   -0.000183   (  0.000148    0.000003    0.000001 )
      -0.000355    0.001081    0.000141   (  0.000057    0.000001    0.000000 )
   M - matrix:
       0.000010   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
Primitive unit cell refinement
UB fit with 20 obs out of 228 (total:228,skipped:0) (8.77%)
   UB - matrix:
       0.001720    0.000410   -0.000256   (  0.000112    0.000003    0.000001 )
      -0.002621    0.000300   -0.000183   (  0.000148    0.000003    0.000001 )
      -0.000355    0.001081    0.000141   (  0.000057    0.000001    0.000000 )
   M - matrix:
       0.000010   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
   UB - matrix:
       0.001720    0.000410   -0.000256   (  0.000112    0.000003    0.000001 )
      -0.002621    0.000300   -0.000183   (  0.000148    0.000003    0.000001 )
      -0.000355    0.001081    0.000141   (  0.000057    0.000001    0.000000 )
   M - matrix:
       0.000010   -0.000000   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 228 (total:228,skipped:0) (8.77%)
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 78 (total:78,skipped:0) (3.85%)
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 78 (total:78,skipped:0) (3.85%)
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 78 (total:78,skipped:0) (3.85%)
    unit cell:
       8.0(3)  21.19(13) 73(2)       
      88.8(10) 89(2)     83(1) 
      V = 12274(500) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 0.0%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 0.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.8%
 New detector origin: x=382.116 y=188.403 (2.1% indexed)
 New detector origin: x=384.703 y=185.300 (4.2% indexed)
 New detector origin: x=390.821 y=197.394 (10.4% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 10.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.8%
 New detector origin: x=388.183 y=197.489 (4.8% indexed)
 New detector origin: x=392.119 y=202.427 (7.1% indexed)
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 7.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.8%
 New detector origin: x=392.167 y=196.599 (4.9% indexed)
 New detector origin: x=389.094 y=192.775 (7.3% indexed)
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 7.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.8%
 New detector origin: x=386.034 y=189.005 (8.1% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 7.7%; starting indexation 0.0%
FINDCENTERHKLSHIFT INFO: final x, y: 386.03, 189.00

? singular matrix due to nobs<3 (nobs:0,count:78,pRefineOrientODX_CRY)
UB fit with 0 obs out of 78 (total:78,skipped:0) (0.00%)
    unit cell:
        7.9(4) 27.1(6)  69(2)       
      105(2)   53(5)   103(3) 
      V = 11424(600) 
? singular matrix due to nobs<3 (nobs:0,count:78,pRefineOrientODX_CRY)
UB fit with 0 obs out of 78 (total:78,skipped:0) (0.00%)
    unit cell:
        7.9(4) 27.1(6)  69(2)       
      105(2)   53(5)   103(3) 
      V = 11424(600) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:24 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:24 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: 280 peaks in the peak location table
280 peak locations are merged to 80 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 80 unindexed peaks to the CrysAlis peak table (80 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:24 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...
226 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 1726737624!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTTSOLUTION  1:   2 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTTSOLUTION  1:   3 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTTSOLUTION  1:   4 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTTSOLUTION  1:   6 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTTSOLUTION  1:   8 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
UM TTTSOLUTION  1:  10 35(sub) 28(all), aP(31, 0)    9.71   13.08   13.46  80.96  71.14  81.76 pr:   1590.97, r:    1590.97
Peak table: 226(sub) 226(all)
Best cell:    35 indexed, Niggli aP(31, 0):     9.71    13.08    13.46    80.96    71.14    81.76 prim:   1590.97, red:    1590.97
Make subset: 0.00001
Make T-vectors: 0.00914
Make unit cell: 0.03244
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 226 (total:226,skipped:0) (10.62%)
   UB - matrix:
       0.000959   -0.000860   -0.001665   (  0.000034    0.000014    0.000009 )
       0.000616    0.001725   -0.001055   (  0.000087    0.000035    0.000024 )
       0.002497   -0.000308    0.000228   (  0.000040    0.000016    0.000011 )
   M - matrix:
       0.000008   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.81(19) 13.1(8) 13.5(6)       
      81(5)     71(4)   80(5)   
      V = 1596(120) 
UB fit with 24 obs out of 226 (total:226,skipped:0) (10.62%)
   UB - matrix:
       0.000965   -0.000895   -0.001667   (  0.000006    0.000161    0.000009 )
       0.000618    0.001701   -0.001056   (  0.000005    0.000144    0.000008 )
       0.002489   -0.000377    0.000224   (  0.000008    0.000201    0.000011 )
   M - matrix:
       0.000008   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.81(19) 13.1(8) 13.5(6)       
      81(5)     71(4)   80(5)   
      V = 1596(120) 
UB fit with 28 obs out of 226 (total:226,skipped:0) (12.39%)
   UB - matrix:
       0.000965   -0.000895   -0.001667   (  0.000006    0.000161    0.000009 )
       0.000618    0.001701   -0.001056   (  0.000005    0.000144    0.000008 )
       0.002489   -0.000377    0.000224   (  0.000008    0.000201    0.000011 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.9(2) 12.9(8) 13.5(6)       
      81(5)   70(4)   77(5)   
      V = 1583(120) 
Primitive unit cell refinement
UB fit with 24 obs out of 226 (total:226,skipped:0) (10.62%)
   UB - matrix:
       0.000965   -0.000895   -0.001667   (  0.000006    0.000161    0.000009 )
       0.000618    0.001701   -0.001056   (  0.000005    0.000144    0.000008 )
       0.002489   -0.000377    0.000224   (  0.000008    0.000201    0.000011 )
   M - matrix:
       0.000008   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.81(19) 13.1(8) 13.5(6)       
      81(5)     71(4)   80(5)   
      V = 1596(120) 
   UB - matrix:
       0.000964   -0.000924   -0.001669   (  0.000006    0.000163    0.000009 )
       0.000620    0.001708   -0.001056   (  0.000005    0.000144    0.000008 )
       0.002482   -0.000461    0.000219   (  0.000007    0.000210    0.000011 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 226 (total:226,skipped:0) (13.27%)
    unit cell:
       9.9(2) 12.9(8) 13.5(6)       
      81(5)   70(4)   77(5)   
      V = 1583(120) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 7 obs out of 80 (total:80,skipped:0) (8.75%)
    unit cell:
       9.9(2) 12.9(8) 13.5(6)       
      81(5)   70(4)   77(5)   
      V = 1583(120) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 7 obs out of 80 (total:80,skipped:0) (8.75%)
    unit cell:
       9.9(2) 12.9(8) 13.5(6)       
      81(5)   70(4)   77(5)   
      V = 1583(120) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 7 obs out of 80 (total:80,skipped:0) (8.75%)
    unit cell:
       9.9(2) 12.9(8) 13.5(6)       
      81(5)   70(4)   77(5)   
      V = 1583(120) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 1.2%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 0.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 13.3%
 New detector origin: x=388.480 y=193.313 (3.0% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 3.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 13.3%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 3.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 13.3%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 5.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 13.3%
FINDCENTERHKLSHIFT INFO: indexation on full set 7.5%; starting indexation 1.2%
FINDCENTERHKLSHIFT INFO: final x, y: 388.48, 193.31

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 80 (total:80,skipped:0) (7.50%)
    unit cell:
       9.9(2) 13.0(8) 13.5(7)       
      81(5)   70(4)   78(5)   
      V = 1590(120) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 80 (total:80,skipped:0) (7.50%)
    unit cell:
       9.9(2) 13.0(8) 13.5(7)       
      81(5)   70(4)   78(5)   
      V = 1590(120) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:24 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:24 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: 303 peaks in the peak location table
303 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 11:20:24 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
256 peak differences on 29 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737624!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 256(sub) 256(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06376
Make unit cell: 0.04185
Primitive unit cell refinement
UB fit with 28 obs out of 256 (total:256,skipped:0) (10.94%)
   UB - matrix:
       0.000964   -0.000924   -0.001669   (  0.000006    0.000163    0.000009 )
       0.000621    0.001708   -0.001056   (  0.000005    0.000144    0.000008 )
       0.002482   -0.000461    0.000219   (  0.000007    0.000210    0.000011 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.9(2) 12.9(8) 13.5(6)       
      81(5)   70(4)   77(5)   
      V = 1583(120) 
   UB - matrix:
       0.000960   -0.000910   -0.001668   (  0.000006    0.000170    0.000009 )
       0.000619    0.001712   -0.001056   (  0.000005    0.000140    0.000007 )
       0.002477   -0.000443    0.000221   (  0.000007    0.000218    0.000012 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 256 (total:256,skipped:0) (11.72%)
    unit cell:
       9.9(2) 13.0(8) 13.5(7)       
      81(5)   70(4)   78(5)   
      V = 1590(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 1726737625!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 16(sub) 23(all), aP(44, 0)    5.36    8.08   25.37  91.15  93.51 108.58 pr:   1039.57, r:    1039.57
UM TTTSOLUTION  2:   2 18(sub) 23(all), mC(10, 2)   26.43   15.95   18.36  90.38  93.34  90.08 pr:   3862.97, r:    7725.95
UM TTTSOLUTION  3:   3 16(sub) 21(all), aP(31, 0)   14.23   17.88   18.97  69.01  79.55  71.44 pr:   4258.31, r:    4258.31
UM TTTSOLUTION  4:   4 15(sub) 15(all), aP(44, 0)    9.21   13.57   17.55  96.25 100.27 108.40 pr:   2016.03, r:    2016.03
UM TTTSOLUTION  5:   5 14(sub) 15(all), aP(44, 0)    8.67   25.30   77.87  96.27  90.10  98.03 pr:  16816.30, r:   16816.30
UM TTTSOLUTION  6:   6 15(sub) 13(all), mC(30, 2)    7.57   59.56    5.49  90.35 102.20  89.26 pr:   1208.73, r:    2417.46
Peak table: 88(sub) 88(all)
Best cell:    16 indexed, Niggli aP(44, 0):     5.36     8.08    25.37    91.15    93.51   108.58 prim:   1039.57, red:    1039.57
UM TTTSOLUTION  1:   7 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  2:   8 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  3:   9 21(sub) 20(all), aP(31, 0)    9.98   21.27   32.08  82.55  82.60  82.66 pr:   6648.55, r:    6648.55
UM TTTSOLUTION  4:  10 18(sub) 18(all), aP(44, 0)    7.68   13.73   18.29  92.14  91.53  91.10 pr:   1926.10, r:    1926.10
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli mC(10, 2):    26.51    15.74    18.59    89.19    92.34    90.56 prim:   3876.03, red:    7752.07
UM TTTSOLUTION  1:  11 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  2:  12 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  3:  13 21(sub) 20(all), aP(31, 0)    9.98   21.27   32.08  82.55  82.60  82.66 pr:   6648.55, r:    6648.55
UM TTTSOLUTION  4:  14 18(sub) 18(all), aP(44, 0)    7.68   13.73   18.29  92.14  91.53  91.10 pr:   1926.10, r:    1926.10
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli mC(10, 2):    26.51    15.74    18.59    89.19    92.34    90.56 prim:   3876.03, red:    7752.07
UM TTTSOLUTION  1:  15 17(sub) 28(all), aP(31, 0)    8.05   11.09   14.02  72.02  82.46  73.65 pr:   1140.85, r:    1140.85
UM TTTSOLUTION  2:  16 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  17 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  4:  18 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  5:  19 21(sub) 22(all), aP(44, 0)    9.60   12.17   12.52 105.42  91.17  95.97 pr:   1400.79, r:    1400.79
UM TTTSOLUTION  6:  20 22(sub) 21(all), aP(31, 0)   11.31   18.62   24.80  67.96  89.85  75.32 pr:   4659.56, r:    4659.56
UM TTTSOLUTION  7:  21 18(sub) 18(all), aP(44, 0)    7.68   13.73   18.29  92.14  91.53  91.10 pr:   1926.10, r:    1926.10
Peak table: 88(sub) 88(all)
Best cell:    17 indexed, Niggli aP(31, 0):     8.05    11.09    14.02    72.02    82.46    73.65 prim:   1140.85, red:    1140.85
UM TTTSOLUTION  1:  22 17(sub) 28(all), aP(31, 0)    8.05   11.09   14.02  72.02  82.46  73.65 pr:   1140.85, r:    1140.85
UM TTTSOLUTION  2:  23 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  24 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  4:  25 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  5:  26 21(sub) 22(all), aP(44, 0)    9.60   12.17   12.52 105.42  91.17  95.97 pr:   1400.79, r:    1400.79
UM TTTSOLUTION  6:  27 22(sub) 21(all), aP(31, 0)   11.31   18.62   24.80  67.96  89.85  75.32 pr:   4659.56, r:    4659.56
UM TTTSOLUTION  7:  28 18(sub) 21(all), aP(44, 0)   19.48   20.24   20.47  98.49 101.24  96.11 pr:   7754.43, r:    7754.43
Peak table: 88(sub) 88(all)
Best cell:    17 indexed, Niggli aP(31, 0):     8.05    11.09    14.02    72.02    82.46    73.65 prim:   1140.85, red:    1140.85
UM TTTSOLUTION  1:  29 17(sub) 28(all), aP(31, 0)    8.05   11.09   14.02  72.02  82.46  73.65 pr:   1140.85, r:    1140.85
UM TTTSOLUTION  2:  30 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  31 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  4:  32 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  5:  33 21(sub) 22(all), aP(44, 0)    9.60   12.17   12.52 105.42  91.17  95.97 pr:   1400.79, r:    1400.79
UM TTTSOLUTION  6:  34 22(sub) 21(all), aP(31, 0)   11.31   18.62   24.80  67.96  89.85  75.32 pr:   4659.56, r:    4659.56
UM TTTSOLUTION  7:  35 18(sub) 21(all), aP(44, 0)   19.48   20.24   20.47  98.49 101.24  96.11 pr:   7754.43, r:    7754.43
Peak table: 88(sub) 88(all)
Best cell:    17 indexed, Niggli aP(31, 0):     8.05    11.09    14.02    72.02    82.46    73.65 prim:   1140.85, red:    1140.85
UM TTTSOLUTION  1:  36 17(sub) 28(all), aP(31, 0)    8.05   11.09   14.02  72.02  82.46  73.65 pr:   1140.85, r:    1140.85
UM TTTSOLUTION  2:  37 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  38 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  4:  39 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  5:  40 21(sub) 22(all), aP(44, 0)    9.60   12.17   12.52 105.42  91.17  95.97 pr:   1400.79, r:    1400.79
UM TTTSOLUTION  6:  41 22(sub) 21(all), aP(31, 0)   11.31   18.62   24.80  67.96  89.85  75.32 pr:   4659.56, r:    4659.56
UM TTTSOLUTION  7:  42 18(sub) 21(all), aP(44, 0)   19.48   20.24   20.47  98.49 101.24  96.11 pr:   7754.43, r:    7754.43
Peak table: 88(sub) 88(all)
Best cell:    17 indexed, Niggli aP(31, 0):     8.05    11.09    14.02    72.02    82.46    73.65 prim:   1140.85, red:    1140.85
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 23(sub) 29(all), aP(44, 0)    5.54    8.69   10.14 107.01  98.25  95.17 pr:    457.53, r:     457.53
UM TTTSOLUTION  2:  44 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  45 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4:  46 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  5:  47 20(sub) 28(all), aP(31, 0)    8.31   10.93   13.79  68.40  79.52  73.68 pr:   1113.58, r:    1113.58
UM TTTSOLUTION  6:  48 21(sub) 22(all), aP(44, 0)    9.60   12.17   12.52 105.42  91.17  95.97 pr:   1400.79, r:    1400.79
UM TTTSOLUTION  7:  49 22(sub) 21(all), aP(31, 0)   11.31   18.62   24.80  67.96  89.85  75.32 pr:   4659.56, r:    4659.56
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli aP(44, 0):     5.54     8.69    10.14   107.01    98.25    95.17 prim:    457.53, red:     457.53
UM TTTSOLUTION  1:  50 23(sub) 29(all), aP(44, 0)    5.54    8.69   10.14 107.01  98.25  95.17 pr:    457.53, r:     457.53
UM TTTSOLUTION  2:  51 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  52 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4:  53 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  5:  54 24(sub) 29(all), aP(44, 0)   10.62   21.96   41.99  90.54  95.22  91.28 pr:   9751.38, r:    9751.38
UM TTTSOLUTION  6:  55 20(sub) 28(all), aP(31, 0)    8.31   10.93   13.79  68.40  79.52  73.68 pr:   1113.58, r:    1113.58
UM TTTSOLUTION  7:  56 21(sub) 22(all), aP(44, 0)    9.60   12.17   12.52 105.42  91.17  95.97 pr:   1400.79, r:    1400.79
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli aP(44, 0):     5.54     8.69    10.14   107.01    98.25    95.17 prim:    457.53, red:     457.53
UM TTTSOLUTION  1:  57 23(sub) 29(all), aP(44, 0)    5.54    8.69   10.14 107.01  98.25  95.17 pr:    457.53, r:     457.53
UM TTTSOLUTION  2:  58 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  3:  59 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4:  60 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  5:  61 20(sub) 28(all), aP(31, 0)    8.31   10.93   13.79  68.40  79.52  73.68 pr:   1113.58, r:    1113.58
UM TTTSOLUTION  6:  62 20(sub) 24(all), aP(44, 0)   13.62   23.27   24.17 104.86  94.32  98.78 pr:   7262.15, r:    7262.15
UM TTTSOLUTION  7:  63 22(sub) 23(all), mI(27, 2)   33.35   13.47   40.47  90.12 103.03  90.02 pr:   8855.50, r:   17710.99
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli aP(44, 0):     5.54     8.69    10.14   107.01    98.25    95.17 prim:    457.53, red:     457.53
UM TTTSOLUTION  1:  64 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  2:  65 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  3:  66 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  4:  67 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  5:  68 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  6:  69 20(sub) 28(all), aP(31, 0)    8.31   10.93   13.79  68.40  79.52  73.68 pr:   1113.58, r:    1113.58
UM TTTSOLUTION  7:  70 23(sub) 25(all), aP(44, 0)   13.49   24.20   32.14  92.91 100.38 105.16 pr:   9911.79, r:    9911.79
Peak table: 88(sub) 88(all)
Best cell:    25 indexed, Niggli aP(44, 0):    10.76    13.54    15.62   111.80    91.62   106.66 prim:   1999.76, red:    1999.76
UM TTTSOLUTION  1:  71 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2:  72 23(sub) 31(all), aP(44, 0)   13.61   24.67   24.90  99.19  97.54  93.17 pr:   8158.25, r:    8158.25
UM TTTSOLUTION  3:  73 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  4:  74 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  5:  75 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  6:  76 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  7:  77 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTTSOLUTION  1:  78 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2:  79 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  3:  80 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4:  81 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  5:  82 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  6:  83 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  7:  84 23(sub) 25(all), aP(44, 0)   13.49   24.20   32.14  92.91 100.38 105.16 pr:   9911.79, r:    9911.79
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTTSOLUTION  1:  85 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2:  86 23(sub) 31(all), aP(44, 0)   13.61   24.67   24.90  99.19  97.54  93.17 pr:   8158.25, r:    8158.25
UM TTTSOLUTION  3:  87 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  4:  88 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  5:  89 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  6:  90 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  7:  91 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTTSOLUTION  1:  92 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2:  93 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  3:  94 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4:  95 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  5:  96 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  6:  97 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  7:  98 23(sub) 25(all), aP(44, 0)   13.49   24.20   32.14  92.91 100.38 105.16 pr:   9911.79, r:    9911.79
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  99 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2: 100 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  3: 101 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4: 102 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  5: 103 20(sub) 29(all), aP(44, 0)    8.12   18.07   18.92 117.14  92.19 101.19 pr:   2398.92, r:    2398.92
UM TTTSOLUTION  6: 104 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  7: 105 22(sub) 26(all), aP(44, 0)    6.60    7.64    9.59 104.78 100.09 103.71 pr:    439.34, r:     439.34
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTTSOLUTION  1: 106 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2: 107 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  3: 108 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4: 109 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  5: 110 26(sub) 29(all), aP(44, 0)   10.78   13.18   17.26  90.60 103.17 108.89 pr:   2247.87, r:    2247.87
UM TTTSOLUTION  6: 111 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  7: 112 22(sub) 26(all), aP(44, 0)    6.60    7.64    9.59 104.78 100.09 103.71 pr:    439.34, r:     439.34
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 113 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2: 114 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  3: 115 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4: 116 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  5: 117 26(sub) 29(all), aP(44, 0)   10.78   13.18   17.26  90.60 103.17 108.89 pr:   2247.87, r:    2247.87
UM TTTSOLUTION  6: 118 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  7: 119 22(sub) 26(all), aP(44, 0)    6.60    7.64    9.59 104.78 100.09 103.71 pr:    439.34, r:     439.34
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
UM TTTSOLUTION  1: 120 21(sub) 32(all), aP(44, 0)   10.84   13.56   13.64 114.16 105.14  95.74 pr:   1716.06, r:    1716.06
UM TTTSOLUTION  2: 121 25(sub) 30(all), aP(44, 0)   10.76   13.54   15.62 111.80  91.62 106.66 pr:   1999.76, r:    1999.76
UM TTTSOLUTION  3: 122 23(sub) 29(all), mC(10, 2)   26.51   15.74   18.59  89.19  92.34  90.56 pr:   3876.03, r:    7752.07
UM TTTSOLUTION  4: 123 23(sub) 29(all), mP(34, 1)   10.48   31.17   20.47  90.01 101.77  90.46 pr:   6547.08, r:    6547.08
UM TTTSOLUTION  5: 124 26(sub) 29(all), aP(44, 0)   10.78   13.18   17.26  90.60 103.17 108.89 pr:   2247.87, r:    2247.87
UM TTTSOLUTION  6: 125 22(sub) 28(all), mI(43, 2)    6.63   18.77    7.87  90.33  92.73  89.31 pr:    489.51, r:     979.02
UM TTTSOLUTION  7: 126 22(sub) 26(all), aP(44, 0)    6.60    7.64    9.59 104.78 100.09 103.71 pr:    439.34, r:     439.34
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):    10.84    13.56    13.64   114.16   105.14    95.74 prim:   1716.06, red:    1716.06
Make subset: 0.00001
Make T-vectors: 0.00740
Make unit cell: 0.31916
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 7 obs out of 88 (total:88,skipped:0) (7.95%)
   UB - matrix:
       0.000740    0.001749    0.001851   (  0.000006    0.000170    0.000009 )
       0.000536   -0.001118    0.001068   (  0.000005    0.000140    0.000007 )
       0.002293    0.000225   -0.000081   (  0.000007    0.000218    0.000012 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.84(17)  13.6(9) 13.6(8)       
      114(6)     105(5)   96(5)   
      V = 1716(130) 
UB fit with 7 obs out of 88 (total:88,skipped:0) (7.95%)
   UB - matrix:
       0.000740    0.001749    0.001851   (  0.000006    0.000170    0.000009 )
       0.000536   -0.001118    0.001068   (  0.000005    0.000140    0.000007 )
       0.002293    0.000225   -0.000081   (  0.000007    0.000218    0.000012 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.84(17)  13.6(9) 13.6(8)       
      114(6)     105(5)   96(5)   
      V = 1716(130) 
UB fit with 7 obs out of 88 (total:88,skipped:0) (7.95%)
   UB - matrix:
       0.000740    0.001749    0.001851   (  0.000006    0.000170    0.000009 )
       0.000536   -0.001118    0.001068   (  0.000005    0.000140    0.000007 )
       0.002293    0.000225   -0.000081   (  0.000007    0.000218    0.000012 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.84(17)  13.6(9) 13.6(8)       
      114(6)     105(5)   96(5)   
      V = 1716(130) 
Primitive unit cell refinement
UB fit with 7 obs out of 88 (total:88,skipped:0) (7.95%)
   UB - matrix:
       0.000740    0.001749    0.001851   (  0.000006    0.000170    0.000009 )
       0.000536   -0.001118    0.001068   (  0.000005    0.000140    0.000007 )
       0.002293    0.000225   -0.000081   (  0.000007    0.000218    0.000012 )
   M - matrix:
       0.000007   -0.000001   -0.000002   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.84(17)  13.6(9) 13.6(8)       
      114(6)     105(5)   96(5)   
      V = 1716(130) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 7 obs out of 88 (total:88,skipped:0) (7.95%)
    unit cell:
       10.84(17)  13.6(9) 13.6(8)       
      114(6)     105(5)   96(5)   
      V = 1716(130) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:25 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: 317 peaks in the peak location table
317 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 11:20:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
254 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 1726737625!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 254(sub) 254(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.05955
Make unit cell: 0.05689
Primitive unit cell refinement
UB fit with 22 obs out of 254 (total:254,skipped:0) (8.66%)
   UB - matrix:
       0.000740    0.001749    0.001851   (  0.000006    0.000170    0.000009 )
       0.000536   -0.001118    0.001068   (  0.000005    0.000140    0.000007 )
       0.002293    0.000225   -0.000081   (  0.000007    0.000218    0.000012 )
   M - matrix:
       0.000006    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.84(9)  15.0(6) 13.8(5)       
      115(4)    104(2)   97(2)   
      V = 1903(100) 
   UB - matrix:
       0.000745    0.001638    0.001833   (  0.000009    0.000122    0.000011 )
       0.000538   -0.000958    0.001088   (  0.000005    0.000074    0.000006 )
       0.002298    0.000234   -0.000085   (  0.000006    0.000086    0.000007 )
   M - matrix:
       0.000006    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 254 (total:254,skipped:0) (10.24%)
    unit cell:
       10.84(9)  15.0(6) 13.8(5)       
      115(4)    104(2)   97(2)   
      V = 1903(100) 
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 1726737625!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 18(sub) 25(all), aP(44, 0)   10.90   10.98   24.04  90.49 100.33 117.32 pr:   2500.91, r:    2500.91
UM TTTSOLUTION  2:   2 17(sub) 25(all), aP(44, 0)   10.62   13.47   31.29 100.37  97.24  95.41 pr:   4335.64, r:    4335.64
UM TTTSOLUTION  3:   3 13(sub) 23(all), aP(44, 0)   15.05   34.05   36.93  90.06  95.11  91.91 pr:  18833.81, r:   18833.81
UM TTTSOLUTION  4:   4 16(sub) 19(all), aP(31, 0)   10.58   15.20   33.36  84.18  81.01  88.72 pr:   5270.94, r:    5270.94
UM TTTSOLUTION  5:   5 16(sub) 19(all), aP(31, 0)   11.42   31.80   33.42  80.72  83.98  87.70 pr:  11903.21, r:   11903.21
UM TTTSOLUTION  6:   6 15(sub) 17(all), aP(31, 0)   16.38   22.49   30.23  79.54  78.78  85.05 pr:  10726.52, r:   10726.52
UM TTTSOLUTION  7:   7 16(sub) 15(all), aP(44, 0)   26.75   29.11   31.76 103.87 109.08 102.72 pr:  21460.80, r:   21460.80
Peak table: 92(sub) 92(all)
Best cell:    18 indexed, Niggli aP(44, 0):    10.90    10.98    24.04    90.49   100.33   117.32 prim:   2500.91, red:    2500.91
UM TTTSOLUTION  1:   8 18(sub) 25(all), aP(44, 0)   10.90   10.98   24.04  90.49 100.33 117.32 pr:   2500.91, r:    2500.91
UM TTTSOLUTION  2:   9 17(sub) 25(all), aP(44, 0)   10.62   13.47   31.29 100.37  97.24  95.41 pr:   4335.64, r:    4335.64
UM TTTSOLUTION  3:  10 13(sub) 23(all), aP(44, 0)   15.05   34.05   36.93  90.06  95.11  91.91 pr:  18833.81, r:   18833.81
UM TTTSOLUTION  4:  11 17(sub) 21(all), aP(31, 0)   10.64   20.70   28.68  78.42  86.18  80.61 pr:   6104.36, r:    6104.36
UM TTTSOLUTION  5:  12 16(sub) 19(all), aP(31, 0)   11.42   31.80   33.42  80.72  83.98  87.70 pr:  11903.21, r:   11903.21
UM TTTSOLUTION  6:  13 13(sub) 19(all), aP(44, 0)   11.27   33.28   36.97 104.98  96.12  98.35 pr:  13099.31, r:   13099.31
UM TTTSOLUTION  7:  14 17(sub) 17(all), aP(31, 0)   16.19   22.40   29.99  80.08  80.00  86.33 pr:  10546.19, r:   10546.19
Peak table: 92(sub) 92(all)
Best cell:    18 indexed, Niggli aP(44, 0):    10.90    10.98    24.04    90.49   100.33   117.32 prim:   2500.91, red:    2500.91
UM TTTSOLUTION  1:  15 18(sub) 25(all), aP(44, 0)   10.90   10.98   24.04  90.49 100.33 117.32 pr:   2500.91, r:    2500.91
UM TTTSOLUTION  2:  16 17(sub) 25(all), aP(44, 0)   10.62   13.47   31.29 100.37  97.24  95.41 pr:   4335.64, r:    4335.64
UM TTTSOLUTION  3:  17 13(sub) 23(all), aP(44, 0)   15.05   34.05   36.93  90.06  95.11  91.91 pr:  18833.81, r:   18833.81
UM TTTSOLUTION  4:  18 17(sub) 21(all), aP(31, 0)   10.64   20.70   28.68  78.42  86.18  80.61 pr:   6104.36, r:    6104.36
UM TTTSOLUTION  5:  19 13(sub) 21(all), aP(31, 0)    8.29   28.07   34.16  79.99  86.07  82.04 pr:   7738.89, r:    7738.89
UM TTTSOLUTION  6:  20 13(sub) 19(all), aP(31, 0)    4.42    6.60    7.14  62.82  84.70  87.02 pr:    184.47, r:     184.47
UM TTTSOLUTION  7:  21 16(sub) 19(all), aP(31, 0)   11.42   31.80   33.42  80.72  83.98  87.70 pr:  11903.21, r:   11903.21
Peak table: 92(sub) 92(all)
Best cell:    18 indexed, Niggli aP(44, 0):    10.90    10.98    24.04    90.49   100.33   117.32 prim:   2500.91, red:    2500.91
UM TTTSOLUTION  1:  22 18(sub) 25(all), aP(44, 0)   10.90   10.98   24.04  90.49 100.33 117.32 pr:   2500.91, r:    2500.91
UM TTTSOLUTION  2:  23 19(sub) 16(all), aP(31, 0)    5.30    7.78   46.88  88.69  87.93  75.23 pr:   1869.78, r:    1869.78
Peak table: 92(sub) 92(all)
Best cell:    18 indexed, Niggli aP(44, 0):    10.90    10.98    24.04    90.49   100.33   117.32 prim:   2500.91, red:    2500.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 18(sub) 25(all), aP(44, 0)   10.90   10.98   24.04  90.49 100.33 117.32 pr:   2500.91, r:    2500.91
UM TTTSOLUTION  2:  25 19(sub) 16(all), aP(31, 0)    5.30    7.78   46.88  88.69  87.93  75.23 pr:   1869.78, r:    1869.78
Peak table: 92(sub) 92(all)
Best cell:    18 indexed, Niggli aP(44, 0):    10.90    10.98    24.04    90.49   100.33   117.32 prim:   2500.91, red:    2500.91
UM TTTSOLUTION  1:  26 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  27 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  3:  28 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  4:  29 22(sub) 28(all), aP(44, 0)   11.03   13.46   17.22  91.04 103.49 105.61 pr:   2384.43, r:    2384.43
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTTSOLUTION  1:  30 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  31 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  32 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  33 21(sub) 31(all), aP(44, 0)   10.59   14.38   15.05 117.05  90.26 107.19 pr:   1924.29, r:    1924.29
UM TTTSOLUTION  5:  34 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  6:  35 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  7:  36 28(sub) 23(all), aP(44, 0)   11.23   13.12   17.36  92.07 105.49 106.90 pr:   2340.88, r:    2340.88
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTTSOLUTION  1:  37 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  38 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  39 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  40 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  5:  41 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  6:  42 28(sub) 23(all), aP(44, 0)   11.23   13.12   17.36  92.07 105.49 106.90 pr:   2340.88, r:    2340.88
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTTSOLUTION  1:  43 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  44 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  45 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  46 21(sub) 31(all), aP(44, 0)   10.59   14.38   15.05 117.05  90.26 107.19 pr:   1924.29, r:    1924.29
UM TTTSOLUTION  5:  47 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  6:  48 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  7:  49 21(sub) 30(all), aP(31, 0)   10.27   23.10   23.82  75.79  86.84  87.23 pr:   5468.97, r:    5468.97
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  51 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  52 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  53 21(sub) 31(all), aP(44, 0)   10.59   14.38   15.05 117.05  90.26 107.19 pr:   1924.29, r:    1924.29
UM TTTSOLUTION  5:  54 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  6:  55 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  7:  56 21(sub) 30(all), aP(31, 0)   10.27   23.10   23.82  75.79  86.84  87.23 pr:   5468.97, r:    5468.97
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTTSOLUTION  1:  57 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  58 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  59 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  60 21(sub) 31(all), aP(44, 0)   10.59   14.38   15.05 117.05  90.26 107.19 pr:   1924.29, r:    1924.29
UM TTTSOLUTION  5:  61 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  6:  62 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  7:  63 21(sub) 30(all), aP(31, 0)   10.27   23.10   23.82  75.79  86.84  87.23 pr:   5468.97, r:    5468.97
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  65 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  66 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  67 21(sub) 31(all), aP(44, 0)   10.59   14.38   15.05 117.05  90.26 107.19 pr:   1924.29, r:    1924.29
UM TTTSOLUTION  5:  68 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  6:  69 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  7:  70 21(sub) 30(all), aP(31, 0)   10.27   23.10   23.82  75.79  86.84  87.23 pr:   5468.97, r:    5468.97
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
UM TTTSOLUTION  1:  71 28(sub) 31(all), aP(31, 0)    5.58    9.46   10.01  72.62  83.51  86.44 pr:    501.05, r:     501.05
UM TTTSOLUTION  2:  72 28(sub) 32(all), mP(34, 1)   10.26   22.29   20.72  89.58  98.52  90.76 pr:   4687.45, r:    4687.45
UM TTTSOLUTION  3:  73 22(sub) 31(all), aP(31, 0)   10.26   10.99   13.45  75.05  80.35  84.33 pr:   1441.80, r:    1441.80
UM TTTSOLUTION  4:  74 21(sub) 31(all), aP(44, 0)   10.59   14.38   15.05 117.05  90.26 107.19 pr:   1924.29, r:    1924.29
UM TTTSOLUTION  5:  75 27(sub) 31(all), aP(44, 0)   10.24   22.60   28.40 108.27  94.22  90.35 pr:   6222.92, r:    6222.92
UM TTTSOLUTION  6:  76 20(sub) 30(all), aP(31, 0)    9.75   10.02   10.12  83.89  70.90  88.83 pr:    929.01, r:     929.01
UM TTTSOLUTION  7:  77 21(sub) 30(all), aP(31, 0)   10.27   23.10   23.82  75.79  86.84  87.23 pr:   5468.97, r:    5468.97
Peak table: 92(sub) 92(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.58     9.46    10.01    72.62    83.51    86.44 prim:    501.05, red:     501.05
Make subset: 0.00001
Make T-vectors: 0.00493
Make unit cell: 0.16914
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 6 obs out of 92 (total:92,skipped:0) (6.52%)
   UB - matrix:
      -0.000440    0.002758   -0.001033   (  0.000009    0.000122    0.000011 )
      -0.004213   -0.000285   -0.000512   (  0.000005    0.000074    0.000006 )
      -0.001600    0.000228    0.002374   (  0.000006    0.000086    0.000007 )
   M - matrix:
       0.000006    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.58(4)  9.5(3) 10.01(11)       
      73(2)    83.5(7) 86(2)     
      V = 501(20) 
UB fit with 6 obs out of 92 (total:92,skipped:0) (6.52%)
   UB - matrix:
      -0.000440    0.002758   -0.001033   (  0.000009    0.000122    0.000011 )
      -0.004213   -0.000285   -0.000512   (  0.000005    0.000074    0.000006 )
      -0.001600    0.000228    0.002374   (  0.000006    0.000086    0.000007 )
   M - matrix:
       0.000006    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.58(4)  9.5(3) 10.01(11)       
      73(2)    83.5(7) 86(2)     
      V = 501(20) 
UB fit with 6 obs out of 92 (total:92,skipped:0) (6.52%)
   UB - matrix:
      -0.000440    0.002758   -0.001033   (  0.000009    0.000122    0.000011 )
      -0.004213   -0.000285   -0.000512   (  0.000005    0.000074    0.000006 )
      -0.001600    0.000228    0.002374   (  0.000006    0.000086    0.000007 )
   M - matrix:
       0.000006    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.58(4)  9.5(3) 10.01(11)       
      73(2)    83.5(7) 86(2)     
      V = 501(20) 
Primitive unit cell refinement
UB fit with 6 obs out of 92 (total:92,skipped:0) (6.52%)
   UB - matrix:
      -0.000440    0.002758   -0.001033   (  0.000009    0.000122    0.000011 )
      -0.004213   -0.000285   -0.000512   (  0.000005    0.000074    0.000006 )
      -0.001600    0.000228    0.002374   (  0.000006    0.000086    0.000007 )
   M - matrix:
       0.000006    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.58(4)  9.5(3) 10.01(11)       
      73(2)    83.5(7) 86(2)     
      V = 501(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 92 (total:92,skipped:0) (6.52%)
    unit cell:
       5.58(4)  9.5(3) 10.01(11)       
      73(2)    83.5(7) 86(2)     
      V = 501(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:26 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:26 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: 347 peaks in the peak location table
347 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 11:20:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
296 peak differences on 35 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737626!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 296(sub) 296(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.06932
Make unit cell: 0.05091
Primitive unit cell refinement
UB fit with 22 obs out of 296 (total:296,skipped:0) (7.43%)
   UB - matrix:
      -0.000440    0.002758   -0.001033   (  0.000009    0.000122    0.000011 )
      -0.004213   -0.000285   -0.000512   (  0.000005    0.000074    0.000006 )
      -0.001600    0.000228    0.002374   (  0.000006    0.000086    0.000007 )
   M - matrix:
       0.000018   -0.000001   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000008   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000002    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       6.0(3)  9.4(6) 10.1(2)       
      72(4)   82(3)   83(5)   
      V = 537(50) 
   UB - matrix:
      -0.000362    0.002797   -0.001027   (  0.000366    0.000216    0.000022 )
      -0.003906   -0.000128   -0.000524   (  0.000233    0.000137    0.000014 )
      -0.001526    0.000261    0.002371   (  0.000166    0.000098    0.000010 )
   M - matrix:
       0.000018   -0.000001   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000008   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000002    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 22 obs out of 296 (total:296,skipped:0) (7.43%)
    unit cell:
       6.0(3)  9.4(6) 10.1(2)       
      72(4)   82(3)   83(5)   
      V = 537(50) 
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 1726737626!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:   2 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:   3 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:   4 19(sub) 27(all), aP(44, 0)   17.59   25.36   52.82  93.50  96.96  94.81 pr:  23243.70, r:   23243.70
UM TTTSOLUTION  5:   5 21(sub) 26(all), aP(44, 0)   18.22   36.93   39.66  90.90  92.79  98.57 pr:  26354.45, r:   26354.45
UM TTTSOLUTION  6:   6 20(sub) 18(all), aP(44, 0)   18.56   25.39   30.95 107.25 105.65 102.52 pr:  12694.89, r:   12694.89
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTTSOLUTION  1:   7 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:   8 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:   9 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  10 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
UM TTTSOLUTION  5:  11 19(sub) 27(all), aP(44, 0)   17.59   25.36   52.82  93.50  96.96  94.81 pr:  23243.70, r:   23243.70
UM TTTSOLUTION  6:  12 18(sub) 26(all), aP(44, 0)    6.87    7.00   19.36  97.88  98.74  91.69 pr:    911.30, r:     911.30
UM TTTSOLUTION  7:  13 21(sub) 26(all), aP(44, 0)   18.22   36.93   39.66  90.90  92.79  98.57 pr:  26354.45, r:   26354.45
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTTSOLUTION  1:  14 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  15 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  16 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  17 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  5:  18 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  6:  19 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
UM TTTSOLUTION  7:  20 19(sub) 27(all), aP(44, 0)   17.59   25.36   52.82  93.50  96.96  94.81 pr:  23243.70, r:   23243.70
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTTSOLUTION  1:  21 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  22 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  23 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  24 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  25 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  26 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  27 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  29 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  30 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  31 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  32 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  33 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  34 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTTSOLUTION  1:  35 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  36 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  37 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  38 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  39 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  40 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  41 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  43 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  44 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  45 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  46 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  47 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  48 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTTSOLUTION  1:  49 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  50 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  51 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  52 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  53 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  54 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  55 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  57 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  58 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  59 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  60 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  61 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  62 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
UM TTTSOLUTION  1:  63 25(sub) 34(all), aP(31, 0)   10.59   10.61   15.56  85.19  74.79  62.49 pr:   1494.91, r:    1494.91
UM TTTSOLUTION  2:  64 23(sub) 32(all), aP(31, 0)    9.08   10.80   11.84  75.34  85.64  66.95 pr:   1033.08, r:    1033.08
UM TTTSOLUTION  3:  65 19(sub) 29(all), aP(44, 0)   14.50   15.68   18.63 103.30 105.56 105.60 pr:   3714.61, r:    3714.61
UM TTTSOLUTION  4:  66 21(sub) 29(all), aP(44, 0)   24.33   30.80   31.58 115.29  94.54 112.81 pr:  18852.84, r:   18852.84
UM TTTSOLUTION  5:  67 19(sub) 27(all), aP(44, 0)    3.25    6.26    7.30 108.51  93.41  95.14 pr:    139.62, r:     139.62
UM TTTSOLUTION  6:  68 19(sub) 27(all), aP(31, 0)    3.56    6.37    7.40  70.20  81.47  89.19 pr:    156.25, r:     156.25
UM TTTSOLUTION  7:  69 19(sub) 27(all), aP(44, 0)    2.47    7.89   11.01 103.04  94.94  92.55 pr:    207.79, r:     207.79
Peak table: 105(sub) 105(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.59    10.61    15.56    85.19    74.79    62.49 prim:   1494.91, red:    1494.91
Make subset: 0.00001
Make T-vectors: 0.00493
Make unit cell: 0.14294
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 8 obs out of 105 (total:105,skipped:0) (7.62%)
   UB - matrix:
       0.001330    0.001099   -0.001128   (  0.000366    0.000216    0.000022 )
       0.000889    0.000559    0.001193   (  0.000233    0.000137    0.000014 )
       0.002251   -0.002369   -0.000324   (  0.000166    0.000098    0.000010 )
   M - matrix:
       0.000018   -0.000001   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000008   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000002    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
      10.6(9) 10.6(8) 16(1)       
      85(7)   75(7)   62(8) 
      V = 1495(200) 
UB fit with 8 obs out of 105 (total:105,skipped:0) (7.62%)
   UB - matrix:
       0.001330    0.001099   -0.001128   (  0.000366    0.000216    0.000022 )
       0.000889    0.000559    0.001193   (  0.000233    0.000137    0.000014 )
       0.002251   -0.002369   -0.000324   (  0.000166    0.000098    0.000010 )
   M - matrix:
       0.000018   -0.000001   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000008   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000002    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
      10.6(9) 10.6(8) 16(1)       
      85(7)   75(7)   62(8) 
      V = 1495(200) 
UB fit with 8 obs out of 105 (total:105,skipped:0) (7.62%)
   UB - matrix:
       0.001330    0.001099   -0.001128   (  0.000366    0.000216    0.000022 )
       0.000889    0.000559    0.001193   (  0.000233    0.000137    0.000014 )
       0.002251   -0.002369   -0.000324   (  0.000166    0.000098    0.000010 )
   M - matrix:
       0.000018   -0.000001   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000008   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000002    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
      10.6(9) 10.6(8) 16(1)       
      85(7)   75(7)   62(8) 
      V = 1495(200) 
Primitive unit cell refinement
UB fit with 8 obs out of 105 (total:105,skipped:0) (7.62%)
   UB - matrix:
       0.001330    0.001099   -0.001128   (  0.000366    0.000216    0.000022 )
       0.000889    0.000559    0.001193   (  0.000233    0.000137    0.000014 )
       0.002251   -0.002369   -0.000324   (  0.000166    0.000098    0.000010 )
   M - matrix:
       0.000018   -0.000001   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000008   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000002    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
      10.6(9) 10.6(8) 16(1)       
      85(7)   75(7)   62(8) 
      V = 1495(200) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 8 obs out of 105 (total:105,skipped:0) (7.62%)
    unit cell:
      10.6(9) 10.6(8) 16(1)       
      85(7)   75(7)   62(8) 
      V = 1495(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:26 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:26 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: 362 peaks in the peak location table
362 peak locations are merged to 110 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 110 unindexed peaks to the CrysAlis peak table (110 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
304 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 1726737626!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 304(sub) 304(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 304(sub) 304(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.07593
Make unit cell: 0.04534
Primitive unit cell refinement
UB fit with 28 obs out of 304 (total:304,skipped:0) (9.21%)
   UB - matrix:
       0.001330    0.001099   -0.001128   (  0.000366    0.000216    0.000022 )
       0.000889    0.000559    0.001193   (  0.000233    0.000137    0.000014 )
       0.002251   -0.002369   -0.000324   (  0.000166    0.000098    0.000010 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.3(2) 10.6(2) 15.8(4)       
      88(2)   81(2)   62(2)   
      V = 1507(50) 
   UB - matrix:
       0.001339    0.001087   -0.000983   (  0.000007    0.000011    0.000075 )
       0.000895    0.000558    0.001257   (  0.000004    0.000007    0.000045 )
       0.002259   -0.002385   -0.000216   (  0.000002    0.000004    0.000028 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 304 (total:304,skipped:0) (9.21%)
    unit cell:
      10.3(2) 10.6(2) 15.8(4)       
      88(2)   81(2)   62(2)   
      V = 1507(50) 
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 1726737627!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 27(sub) 36(all), mP(35, 1)   10.14    5.00   19.79  89.10 101.19  90.06 pr:    984.06, r:     984.06
UM TTTSOLUTION  2:   2 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  3:   3 24(sub) 33(all), aP(44, 0)   10.19   10.60   37.61  92.14  97.38 100.30 pr:   3955.80, r:    3955.80
UM TTTSOLUTION  4:   4 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  5:   5 32(sub) 28(all), aP(44, 0)    9.46   10.39   20.35  98.01 103.11  92.94 pr:   1922.74, r:    1922.74
UM TTTSOLUTION  6:   6 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    27 indexed, Niggli mP(35, 1):    10.14     5.00    19.79    89.10   101.19    90.06 prim:    984.06, red:     984.06
UM TTTSOLUTION  1:   7 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:   8 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:   9 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  4:  10 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  5:  11 32(sub) 28(all), aP(44, 0)    9.46   10.39   20.35  98.01 103.11  92.94 pr:   1922.74, r:    1922.74
UM TTTSOLUTION  6:  12 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTTSOLUTION  1:  13 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  14 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  15 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  4:  16 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  5:  17 32(sub) 28(all), aP(44, 0)    9.46   10.39   20.35  98.01 103.11  92.94 pr:   1922.74, r:    1922.74
UM TTTSOLUTION  6:  18 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTTSOLUTION  1:  19 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  20 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  21 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  4:  22 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  5:  23 32(sub) 28(all), aP(44, 0)    9.46   10.39   20.35  98.01 103.11  92.94 pr:   1922.74, r:    1922.74
UM TTTSOLUTION  6:  24 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTTSOLUTION  1:  25 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  26 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  27 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  4:  28 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  5:  29 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  31 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  32 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  4:  33 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  5:  34 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTTSOLUTION  1:  35 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  36 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  37 28(sub) 38(all), aP(31, 0)    6.31    8.14   18.89  88.14  85.25  89.64 pr:    966.66, r:     966.66
UM TTTSOLUTION  4:  38 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  5:  39 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  6:  40 23(sub) 29(all), aP(44, 0)    8.21   22.15   28.02  95.00  96.96  96.56 pr:   4996.08, r:    4996.08
UM TTTSOLUTION  7:  41 29(sub) 27(all), mI(27, 2)   38.32    5.61   27.11  90.70  94.52  90.42 pr:   2904.86, r:    5809.73
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  43 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  44 28(sub) 38(all), aP(31, 0)    6.31    8.14   18.89  88.14  85.25  89.64 pr:    966.66, r:     966.66
UM TTTSOLUTION  4:  45 32(sub) 37(all), aP(31, 0)    8.14   12.91   18.86  84.95  88.04  88.75 pr:   1972.78, r:    1972.78
UM TTTSOLUTION  5:  46 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  6:  47 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  7:  48 23(sub) 29(all), aP(44, 0)    8.21   22.15   28.02  95.00  96.96  96.56 pr:   4996.08, r:    4996.08
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTTSOLUTION  1:  49 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  50 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  51 28(sub) 38(all), aP(31, 0)    6.31    8.14   18.89  88.14  85.25  89.64 pr:    966.66, r:     966.66
UM TTTSOLUTION  4:  52 32(sub) 37(all), aP(31, 0)    8.14   12.91   18.86  84.95  88.04  88.75 pr:   1972.78, r:    1972.78
UM TTTSOLUTION  5:  53 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  6:  54 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  7:  55 23(sub) 29(all), aP(44, 0)    8.21   22.15   28.02  95.00  96.96  96.56 pr:   4996.08, r:    4996.08
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  57 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  58 28(sub) 38(all), aP(31, 0)    6.31    8.14   18.89  88.14  85.25  89.64 pr:    966.66, r:     966.66
UM TTTSOLUTION  4:  59 32(sub) 37(all), aP(31, 0)    8.14   12.91   18.86  84.95  88.04  88.75 pr:   1972.78, r:    1972.78
UM TTTSOLUTION  5:  60 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  6:  61 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  7:  62 23(sub) 29(all), aP(44, 0)    8.21   22.15   28.02  95.00  96.96  96.56 pr:   4996.08, r:    4996.08
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
UM TTTSOLUTION  1:  63 29(sub) 37(all), aP(31, 0)    6.56    7.00   18.85  88.73  85.20  77.96 pr:    842.97, r:     842.97
UM TTTSOLUTION  2:  64 27(sub) 38(all), mC(29, 2)   15.50   28.11   18.67  90.33  91.88  89.91 pr:   4064.54, r:    8129.07
UM TTTSOLUTION  3:  65 28(sub) 38(all), aP(31, 0)    6.31    8.14   18.89  88.14  85.25  89.64 pr:    966.66, r:     966.66
UM TTTSOLUTION  4:  66 32(sub) 37(all), aP(31, 0)    8.14   12.91   18.86  84.95  88.04  88.75 pr:   1972.78, r:    1972.78
UM TTTSOLUTION  5:  67 24(sub) 37(all), aP(31, 0)   11.08   13.98   17.50  77.09  78.86  68.23 pr:   2436.04, r:    2436.04
UM TTTSOLUTION  6:  68 26(sub) 30(all), aP(31, 0)   11.92   21.72   24.59  66.97  86.73  83.34 pr:   5820.51, r:    5820.51
UM TTTSOLUTION  7:  69 23(sub) 29(all), aP(44, 0)    8.21   22.15   28.02  95.00  96.96  96.56 pr:   4996.08, r:    4996.08
Peak table: 110(sub) 110(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.56     7.00    18.85    88.73    85.20    77.96 prim:    842.97, red:     842.97
Make subset: 0.00001
Make T-vectors: 0.01076
Make unit cell: 0.18176
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 110 (total:110,skipped:0) (8.18%)
   UB - matrix:
       0.000785   -0.003312    0.000576   (  0.000007    0.000011    0.000075 )
      -0.003844    0.000163    0.000275   (  0.000004    0.000007    0.000045 )
      -0.000152   -0.001567   -0.001174   (  0.000002    0.000004    0.000028 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.0(2) 18.8(5)       
      89(3)    85(2)   78(1)   
      V = 843(20) 
UB fit with 9 obs out of 110 (total:110,skipped:0) (8.18%)
   UB - matrix:
       0.000785   -0.003312    0.000576   (  0.000007    0.000011    0.000075 )
      -0.003844    0.000163    0.000275   (  0.000004    0.000007    0.000045 )
      -0.000152   -0.001567   -0.001174   (  0.000002    0.000004    0.000028 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.0(2) 18.8(5)       
      89(3)    85(2)   78(1)   
      V = 843(20) 
UB fit with 9 obs out of 110 (total:110,skipped:0) (8.18%)
   UB - matrix:
       0.000785   -0.003312    0.000576   (  0.000007    0.000011    0.000075 )
      -0.003844    0.000163    0.000275   (  0.000004    0.000007    0.000045 )
      -0.000152   -0.001567   -0.001174   (  0.000002    0.000004    0.000028 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.0(2) 18.8(5)       
      89(3)    85(2)   78(1)   
      V = 843(20) 
Primitive unit cell refinement
UB fit with 9 obs out of 110 (total:110,skipped:0) (8.18%)
   UB - matrix:
       0.000785   -0.003312    0.000576   (  0.000007    0.000011    0.000075 )
      -0.003844    0.000163    0.000275   (  0.000004    0.000007    0.000045 )
      -0.000152   -0.001567   -0.001174   (  0.000002    0.000004    0.000028 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.0(2) 18.8(5)       
      89(3)    85(2)   78(1)   
      V = 843(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 9 obs out of 110 (total:110,skipped:0) (8.18%)
    unit cell:
       6.56(5)  7.0(2) 18.8(5)       
      89(3)    85(2)   78(1)   
      V = 843(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:27 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:27 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: 373 peaks in the peak location table
373 peak locations are merged to 113 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 113 unindexed peaks to the CrysAlis peak table (113 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
306 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 1726737627!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 306(sub) 306(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 306(sub) 306(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.09169
Make unit cell: 0.05724
Primitive unit cell refinement
UB fit with 22 obs out of 306 (total:306,skipped:0) (7.19%)
   UB - matrix:
       0.000785   -0.003312    0.000576   (  0.000007    0.000011    0.000075 )
      -0.003844    0.000163    0.000275   (  0.000004    0.000007    0.000045 )
      -0.000152   -0.001567   -0.001174   (  0.000002    0.000004    0.000028 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.66(17)  7.72(18) 18.73(17)       
      89(1)     88(1)     88(2)     
      V = 963(30) 
   UB - matrix:
       0.000261   -0.002982    0.000551   (  0.000164    0.000094    0.000007 )
      -0.003714    0.000097    0.000278   (  0.000099    0.000057    0.000004 )
      -0.000600   -0.001296   -0.001191   (  0.000046    0.000026    0.000002 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 306 (total:306,skipped:0) (7.84%)
    unit cell:
       6.66(17)  7.72(18) 18.73(17)       
      89(1)     88(1)     88(2)     
      V = 963(30) 
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 1726737627!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 39(all), aP(44, 0)    8.68   10.88   12.25 112.01  92.82 107.59 pr:   1005.14, r:    1005.14
UM TTTSOLUTION  2:   2 20(sub) 21(all), aP(44, 0)   10.84   15.56   23.80  93.20  96.28  96.22 pr:   3958.25, r:    3958.25
Peak table: 113(sub) 113(all)
Best cell:    28 indexed, Niggli aP(44, 0):     8.68    10.88    12.25   112.01    92.82   107.59 prim:   1005.14, red:    1005.14
UM TTTSOLUTION  1:   3 28(sub) 39(all), aP(44, 0)    8.68   10.88   12.25 112.01  92.82 107.59 pr:   1005.14, r:    1005.14
UM TTTSOLUTION  2:   4 20(sub) 21(all), aP(44, 0)   10.84   15.56   23.80  93.20  96.28  96.22 pr:   3958.25, r:    3958.25
Peak table: 113(sub) 113(all)
Best cell:    28 indexed, Niggli aP(44, 0):     8.68    10.88    12.25   112.01    92.82   107.59 prim:   1005.14, red:    1005.14
UM TTTSOLUTION  1:   5 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:   6 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:   7 27(sub) 39(all), aP(31, 0)    5.60    9.27   10.06  73.47  83.44  88.01 pr:    497.35, r:     497.35
UM TTTSOLUTION  4:   8 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:   9 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  10 24(sub) 22(all), aP(31, 0)   15.10   15.78   21.58  78.22  80.52  89.32 pr:   4961.49, r:    4961.49
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTTSOLUTION  1:  11 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  12 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  13 31(sub) 39(all), aP(44, 0)    6.62    8.04   10.57 112.06 104.96  91.45 pr:    499.47, r:     499.47
UM TTTSOLUTION  4:  14 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  15 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  16 24(sub) 22(all), aP(31, 0)   15.10   15.78   21.58  78.22  80.52  89.32 pr:   4961.49, r:    4961.49
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTTSOLUTION  1:  17 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  18 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  19 31(sub) 39(all), aP(44, 0)    6.62    8.04   10.57 112.06 104.96  91.45 pr:    499.47, r:     499.47
UM TTTSOLUTION  4:  20 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  21 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  22 24(sub) 22(all), aP(31, 0)   15.10   15.78   21.58  78.22  80.52  89.32 pr:   4961.49, r:    4961.49
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTTSOLUTION  1:  23 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  24 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  25 31(sub) 39(all), aP(44, 0)    6.62    8.04   10.57 112.06 104.96  91.45 pr:    499.47, r:     499.47
UM TTTSOLUTION  4:  26 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  27 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  28 24(sub) 22(all), aP(31, 0)   15.10   15.78   21.58  78.22  80.52  89.32 pr:   4961.49, r:    4961.49
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  30 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  31 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  4:  32 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  33 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  34 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  7:  35 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTTSOLUTION  1:  36 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  37 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  38 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  4:  39 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  40 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  41 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  7:  42 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  44 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  45 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  4:  46 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  47 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  48 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  7:  49 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTTSOLUTION  1:  50 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  51 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  52 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  4:  53 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  54 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  55 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  7:  56 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 30(sub) 41(all), aP(31, 0)    6.72   10.58   22.43  86.03  81.55  74.29 pr:   1518.58, r:    1518.58
UM TTTSOLUTION  2:  58 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  3:  59 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  4:  60 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  61 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  6:  62 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  7:  63 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.72    10.58    22.43    86.03    81.55    74.29 prim:   1518.58, red:    1518.58
UM TTTSOLUTION  1:  64 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  2:  65 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  3:  66 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  4:  67 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  5:  68 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  6:  69 28(sub) 38(all), aP(44, 0)   10.25   15.09   29.08 103.66  90.89  95.75 pr:   4344.84, r:    4344.84
UM TTTSOLUTION  7:  70 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    28 indexed, Niggli aP(31, 0):     6.64    10.56    37.42    83.30    89.59    74.87 prim:   2514.49, red:    2514.49
UM TTTSOLUTION  1:  71 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  2:  72 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  3:  73 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  4:  74 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  5:  75 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  6:  76 28(sub) 38(all), aP(44, 0)   10.25   15.09   29.08 103.66  90.89  95.75 pr:   4344.84, r:    4344.84
UM TTTSOLUTION  7:  77 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    28 indexed, Niggli aP(31, 0):     6.64    10.56    37.42    83.30    89.59    74.87 prim:   2514.49, red:    2514.49
UM TTTSOLUTION  1:  78 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  2:  79 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  3:  80 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  4:  81 28(sub) 38(all), aP(31, 0)   10.29   13.96   14.71  81.75  77.59  79.19 pr:   2015.42, r:    2015.42
UM TTTSOLUTION  5:  82 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  6:  83 28(sub) 38(all), aP(44, 0)   10.25   15.09   29.08 103.66  90.89  95.75 pr:   4344.84, r:    4344.84
UM TTTSOLUTION  7:  84 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
Peak table: 113(sub) 113(all)
Best cell:    28 indexed, Niggli aP(31, 0):     6.64    10.56    37.42    83.30    89.59    74.87 prim:   2514.49, red:    2514.49
UM TTTSOLUTION  1:  85 28(sub) 42(all), aP(31, 0)    6.64   10.56   37.42  83.30  89.59  74.87 pr:   2514.49, r:    2514.49
UM TTTSOLUTION  2:  86 30(sub) 39(all), mI(41, 2)    6.49    8.05   18.80  89.49  93.21  90.58 pr:    490.24, r:     980.48
UM TTTSOLUTION  3:  87 32(sub) 39(all), aP(44, 0)   10.49   14.31   15.03 115.72  90.49 108.11 pr:   1904.46, r:    1904.46
UM TTTSOLUTION  4:  88 32(sub) 38(all), aP(44, 0)    8.01   10.55   13.45 106.44  91.72 110.87 pr:   1008.25, r:    1008.25
UM TTTSOLUTION  5:  89 33(sub) 38(all), aP(31, 0)    8.15   13.11   28.47  86.10  81.88  87.96 pr:   3003.57, r:    3003.57
UM TTTSOLUTION  6:  90 28(sub) 38(all), aP(44, 0)   19.63   19.81   21.33 113.84 101.38 101.33 pr:   7075.54, r:    7075.54
UM TTTSOLUTION  7:  91 34(sub) 33(all), aP(44, 0)   14.94   15.08   28.53  97.44  91.71 115.41 pr:   5729.14, r:    5729.14
Peak table: 113(sub) 113(all)
Best cell:    28 indexed, Niggli aP(31, 0):     6.64    10.56    37.42    83.30    89.59    74.87 prim:   2514.49, red:    2514.49
Make subset: 0.00001
Make T-vectors: 0.01077
Make unit cell: 0.21866
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 113 (total:113,skipped:0) (7.96%)
   UB - matrix:
      -0.001023    0.002002   -0.000459   (  0.000164    0.000094    0.000007 )
       0.003525    0.000405    0.000075   (  0.000099    0.000057    0.000004 )
       0.001368   -0.001406   -0.000490   (  0.000046    0.000026    0.000002 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(18) 10.6(2) 37.4(6)       
      83(2)     90(2)   75(2)   
      V = 2514(100) 
UB fit with 9 obs out of 113 (total:113,skipped:0) (7.96%)
   UB - matrix:
      -0.001023    0.002002   -0.000459   (  0.000164    0.000094    0.000007 )
       0.003525    0.000405    0.000075   (  0.000099    0.000057    0.000004 )
       0.001368   -0.001406   -0.000490   (  0.000046    0.000026    0.000002 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(18) 10.6(2) 37.4(6)       
      83(2)     90(2)   75(2)   
      V = 2514(100) 
UB fit with 9 obs out of 113 (total:113,skipped:0) (7.96%)
   UB - matrix:
      -0.001023    0.002002   -0.000459   (  0.000164    0.000094    0.000007 )
       0.003525    0.000405    0.000075   (  0.000099    0.000057    0.000004 )
       0.001368   -0.001406   -0.000490   (  0.000046    0.000026    0.000002 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(18) 10.6(2) 37.4(6)       
      83(2)     90(2)   75(2)   
      V = 2514(100) 
Primitive unit cell refinement
UB fit with 9 obs out of 113 (total:113,skipped:0) (7.96%)
   UB - matrix:
      -0.001023    0.002002   -0.000459   (  0.000164    0.000094    0.000007 )
       0.003525    0.000405    0.000075   (  0.000099    0.000057    0.000004 )
       0.001368   -0.001406   -0.000490   (  0.000046    0.000026    0.000002 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(18) 10.6(2) 37.4(6)       
      83(2)     90(2)   75(2)   
      V = 2514(100) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 9 obs out of 113 (total:113,skipped:0) (7.96%)
    unit cell:
       6.64(18) 10.6(2) 37.4(6)       
      83(2)     90(2)   75(2)   
      V = 2514(100) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:28 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: 408 peaks in the peak location table
408 peak locations are merged to 126 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 126 unindexed peaks to the CrysAlis peak table (126 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
344 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 1726737628!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 344(sub) 344(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.09133
Make unit cell: 0.06761
Primitive unit cell refinement
UB fit with 30 obs out of 344 (total:344,skipped:0) (8.72%)
   UB - matrix:
      -0.001023    0.002002   -0.000459   (  0.000164    0.000094    0.000007 )
       0.003525    0.000405    0.000075   (  0.000099    0.000057    0.000004 )
       0.001368   -0.001406   -0.000490   (  0.000046    0.000026    0.000002 )
   M - matrix:
       0.000013   -0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(2) 10.62(16) 37.9(4)       
      85(1)   87(2)     78(2)   
      V = 2738(100) 
   UB - matrix:
      -0.000788    0.001939   -0.000436   (  0.000095    0.000026    0.000010 )
       0.003354    0.000447    0.000061   (  0.000129    0.000035    0.000013 )
       0.001273   -0.001381   -0.000499   (  0.000061    0.000017    0.000006 )
   M - matrix:
       0.000013   -0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 344 (total:344,skipped:0) (10.47%)
    unit cell:
       7.0(2) 10.62(16) 37.9(4)       
      85(1)   87(2)     78(2)   
      V = 2738(100) 
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 1726737628!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  2:   2 29(sub) 47(all), aP(44, 0)   13.60   15.76   19.53 107.39  98.40  91.49 pr:   3940.88, r:    3940.88
UM TTTSOLUTION  3:   3 33(sub) 43(all), aP(44, 0)   10.91   15.96   17.53 103.08  99.19  96.45 pr:   2900.32, r:    2900.32
Peak table: 126(sub) 126(all)
Best cell:    37 indexed, Niggli aP(44, 0):     8.15    10.81    12.94   109.26    91.55   111.41 prim:    987.70, red:     987.70
UM TTTSOLUTION  1:   4 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  2:   5 28(sub) 47(all), aP(31, 0)   13.77   21.50   23.87  89.31  84.65  78.58 pr:   6897.15, r:    6897.15
UM TTTSOLUTION  3:   6 29(sub) 47(all), aP(44, 0)   13.60   15.76   19.53 107.39  98.40  91.49 pr:   3940.88, r:    3940.88
UM TTTSOLUTION  4:   7 33(sub) 43(all), aP(44, 0)   10.91   15.96   17.53 103.08  99.19  96.45 pr:   2900.32, r:    2900.32
UM TTTSOLUTION  5:   8 27(sub) 30(all), aP(31, 0)    9.58   10.49   20.86  78.31  78.93  85.59 pr:   2014.25, r:    2014.25
Peak table: 126(sub) 126(all)
Best cell:    37 indexed, Niggli aP(44, 0):     8.15    10.81    12.94   109.26    91.55   111.41 prim:    987.70, red:     987.70
UM TTTSOLUTION  1:   9 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  2:  10 28(sub) 47(all), aP(31, 0)   13.77   21.50   23.87  89.31  84.65  78.58 pr:   6897.15, r:    6897.15
UM TTTSOLUTION  3:  11 29(sub) 47(all), aP(44, 0)   13.60   15.76   19.53 107.39  98.40  91.49 pr:   3940.88, r:    3940.88
UM TTTSOLUTION  4:  12 33(sub) 43(all), aP(44, 0)   10.91   15.96   17.53 103.08  99.19  96.45 pr:   2900.32, r:    2900.32
UM TTTSOLUTION  5:  13 27(sub) 30(all), aP(31, 0)    9.58   10.49   20.86  78.31  78.93  85.59 pr:   2014.25, r:    2014.25
Peak table: 126(sub) 126(all)
Best cell:    37 indexed, Niggli aP(44, 0):     8.15    10.81    12.94   109.26    91.55   111.41 prim:    987.70, red:     987.70
UM TTTSOLUTION  1:  14 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  2:  15 28(sub) 47(all), aP(31, 0)   13.77   21.50   23.87  89.31  84.65  78.58 pr:   6897.15, r:    6897.15
UM TTTSOLUTION  3:  16 29(sub) 47(all), aP(44, 0)   13.60   15.76   19.53 107.39  98.40  91.49 pr:   3940.88, r:    3940.88
UM TTTSOLUTION  4:  17 33(sub) 43(all), aP(44, 0)   10.91   15.96   17.53 103.08  99.19  96.45 pr:   2900.32, r:    2900.32
UM TTTSOLUTION  5:  18 27(sub) 30(all), aP(31, 0)    9.58   10.49   20.86  78.31  78.93  85.59 pr:   2014.25, r:    2014.25
Peak table: 126(sub) 126(all)
Best cell:    37 indexed, Niggli aP(44, 0):     8.15    10.81    12.94   109.26    91.55   111.41 prim:    987.70, red:     987.70
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  20 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  21 33(sub) 47(all), aP(31, 0)   13.92   15.57   21.74  70.35  76.42  63.52 pr:   3952.15, r:    3952.15
UM TTTSOLUTION  4:  22 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  5:  23 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  6:  24 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
UM TTTSOLUTION  7:  25 35(sub) 40(all), aP(44, 0)   15.05   15.34   28.39  95.89  91.74 115.16 pr:   5880.59, r:    5880.59
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTTSOLUTION  1:  26 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  27 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  28 33(sub) 47(all), aP(31, 0)   13.92   15.57   21.74  70.35  76.42  63.52 pr:   3952.15, r:    3952.15
UM TTTSOLUTION  4:  29 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  5:  30 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  6:  31 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
UM TTTSOLUTION  7:  32 35(sub) 40(all), aP(44, 0)   15.05   15.34   28.39  95.89  91.74 115.16 pr:   5880.59, r:    5880.59
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTTSOLUTION  1:  33 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  34 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  35 29(sub) 48(all), aP(44, 0)   13.90   17.03   28.89  95.88  94.02 102.98 pr:   6598.73, r:    6598.73
UM TTTSOLUTION  4:  36 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  5:  37 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  6:  38 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
UM TTTSOLUTION  7:  39 40(sub) 44(all), aP(44, 0)   12.99   16.56   19.45  91.52 104.26  92.54 pr:   4046.16, r:    4046.16
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTTSOLUTION  1:  40 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  41 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  42 29(sub) 48(all), aP(44, 0)   13.90   17.03   28.89  95.88  94.02 102.98 pr:   6598.73, r:    6598.73
UM TTTSOLUTION  4:  43 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  5:  44 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  6:  45 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  7:  46 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  48 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  49 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  4:  50 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  5:  51 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  6:  52 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  7:  53 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTTSOLUTION  1:  54 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  55 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  56 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  4:  57 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  5:  58 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  6:  59 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  7:  60 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  62 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  63 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  4:  64 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  5:  65 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  6:  66 30(sub) 45(all), aP(31, 0)   10.49   15.52   15.57  73.52  70.53  73.27 pr:   2237.36, r:    2237.36
UM TTTSOLUTION  7:  67 37(sub) 44(all), aP(31, 0)    8.14   13.18   28.40  86.83  82.27  87.61 pr:   3014.28, r:    3014.28
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
UM TTTSOLUTION  1:  68 35(sub) 47(all), aP(31, 0)   10.74   13.88   15.58  77.34  70.37  69.53 pr:   2035.62, r:    2035.62
UM TTTSOLUTION  2:  69 37(sub) 48(all), aP(31, 0)   14.08   22.12   25.75  72.28  82.44  74.54 pr:   7352.92, r:    7352.92
UM TTTSOLUTION  3:  70 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  4:  71 38(sub) 47(all), aP(44, 0)   13.71   16.83   28.46  94.55  92.45 104.62 pr:   6320.67, r:    6320.67
UM TTTSOLUTION  5:  72 40(sub) 46(all), aP(31, 0)   10.17   15.33   18.01  81.45  79.59  89.62 pr:   2730.88, r:    2730.88
UM TTTSOLUTION  6:  73 37(sub) 45(all), aP(44, 0)    8.15   10.81   12.94 109.26  91.55 111.41 pr:    987.70, r:     987.70
UM TTTSOLUTION  7:  74 35(sub) 45(all), aP(31, 0)    6.30    8.23   28.37  82.96  87.65  88.61 pr:   1459.68, r:    1459.68
Peak table: 126(sub) 126(all)
Best cell:    35 indexed, Niggli aP(31, 0):    10.74    13.88    15.58    77.34    70.37    69.53 prim:   2035.62, red:    2035.62
Make subset: 0.00001
Make T-vectors: 0.00673
Make unit cell: 0.17775
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 126 (total:126,skipped:0) (7.14%)
   UB - matrix:
       0.002292   -0.000170   -0.001200   (  0.000095    0.000026    0.000010 )
       0.000428   -0.001917    0.000136   (  0.000129    0.000035    0.000013 )
      -0.001157    0.000268   -0.001228   (  0.000061    0.000017    0.000006 )
   M - matrix:
       0.000013   -0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.7(3) 13.9(3) 15.6(3)       
      77(2)   70(2)   70(3)   
      V = 2036(80) 
UB fit with 9 obs out of 126 (total:126,skipped:0) (7.14%)
   UB - matrix:
       0.002292   -0.000170   -0.001200   (  0.000095    0.000026    0.000010 )
       0.000428   -0.001917    0.000136   (  0.000129    0.000035    0.000013 )
      -0.001157    0.000268   -0.001228   (  0.000061    0.000017    0.000006 )
   M - matrix:
       0.000013   -0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.7(3) 13.9(3) 15.6(3)       
      77(2)   70(2)   70(3)   
      V = 2036(80) 
UB fit with 9 obs out of 126 (total:126,skipped:0) (7.14%)
   UB - matrix:
       0.002292   -0.000170   -0.001200   (  0.000095    0.000026    0.000010 )
       0.000428   -0.001917    0.000136   (  0.000129    0.000035    0.000013 )
      -0.001157    0.000268   -0.001228   (  0.000061    0.000017    0.000006 )
   M - matrix:
       0.000013   -0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.7(3) 13.9(3) 15.6(3)       
      77(2)   70(2)   70(3)   
      V = 2036(80) 
Primitive unit cell refinement
UB fit with 9 obs out of 126 (total:126,skipped:0) (7.14%)
   UB - matrix:
       0.002292   -0.000170   -0.001200   (  0.000095    0.000026    0.000010 )
       0.000428   -0.001917    0.000136   (  0.000129    0.000035    0.000013 )
      -0.001157    0.000268   -0.001228   (  0.000061    0.000017    0.000006 )
   M - matrix:
       0.000013   -0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.7(3) 13.9(3) 15.6(3)       
      77(2)   70(2)   70(3)   
      V = 2036(80) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 9 obs out of 126 (total:126,skipped:0) (7.14%)
    unit cell:
      10.7(3) 13.9(3) 15.6(3)       
      77(2)   70(2)   70(3)   
      V = 2036(80) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:28 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: 430 peaks in the peak location table
430 peak locations are merged to 138 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 138 unindexed peaks to the CrysAlis peak table (138 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
395 peak differences on 45 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737628!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 395(sub) 395(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 395(sub) 395(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.12044
Make unit cell: 0.06223
Primitive unit cell refinement
UB fit with 46 obs out of 395 (total:395,skipped:0) (11.65%)
   UB - matrix:
       0.002286   -0.000184   -0.001192   (  0.000034    0.000043    0.000026 )
       0.000370   -0.001994    0.000185   (  0.000023    0.000029    0.000018 )
      -0.001175    0.000243   -0.001216   (  0.000018    0.000023    0.000014 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.64(13) 13.3(2) 15.63(18)       
      77(1)     71(1)   71(1)     
      V = 1956(40) 
   UB - matrix:
       0.002282   -0.000189   -0.001188   (  0.000034    0.000043    0.000026 )
       0.000362   -0.002005    0.000191   (  0.000019    0.000024    0.000015 )
      -0.001176    0.000242   -0.001216   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 395 (total:395,skipped:0) (11.14%)
    unit cell:
      10.64(13) 13.20(16) 15.64(18)       
      77(1)     71(1)     71(1)     
      V = 1949(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 1726737629!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  2:   2 41(sub) 50(all), mP(33, 1)    6.62    7.96   18.82  90.63  93.70  89.43 pr:    990.16, r:     990.16
UM TTTSOLUTION  3:   3 43(sub) 49(all), mP(34, 1)    6.88   23.54   18.70  90.86  91.96  90.53 pr:   3027.53, r:    3027.53
UM TTTSOLUTION  4:   4 41(sub) 49(all), aP(44, 0)    6.94    8.93   10.61 111.69 102.77 100.33 pr:    570.84, r:     570.84
UM TTTSOLUTION  5:   5 41(sub) 46(all), mC(27, 2)   20.47    6.78   23.72  89.23 114.03  89.41 pr:   1503.10, r:    3006.20
Peak table: 138(sub) 138(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.66     7.96    18.80    89.72    93.18    90.69 prim:    497.25, red:     994.50
UM TTTSOLUTION  1:   6 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  2:   7 39(sub) 49(all), mC(10, 2)   10.58   10.32   18.71  89.89  92.63  90.41 pr:   1020.18, r:    2040.36
UM TTTSOLUTION  3:   8 43(sub) 49(all), mP(34, 1)    6.88   23.54   18.70  90.86  91.96  90.53 pr:   3027.53, r:    3027.53
UM TTTSOLUTION  4:   9 41(sub) 49(all), aP(44, 0)    6.94    8.93   10.61 111.69 102.77 100.33 pr:    570.84, r:     570.84
UM TTTSOLUTION  5:  10 38(sub) 49(all), aP(31, 0)   10.95   15.25   27.20  83.41  79.51  84.24 pr:   4421.74, r:    4421.74
UM TTTSOLUTION  6:  11 39(sub) 48(all), aP(31, 0)   10.58   14.44   33.65  86.07  86.20  73.67 pr:   4918.06, r:    4918.06
UM TTTSOLUTION  7:  12 39(sub) 47(all), aP(31, 0)    8.05   13.15   19.55  73.50  89.97  88.89 pr:   1983.50, r:    1983.50
Peak table: 138(sub) 138(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.66     7.96    18.80    89.72    93.18    90.69 prim:    497.25, red:     994.50
UM TTTSOLUTION  1:  13 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  2:  14 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  3:  15 39(sub) 49(all), mC(10, 2)   10.58   10.32   18.71  89.89  92.63  90.41 pr:   1020.18, r:    2040.36
UM TTTSOLUTION  4:  16 43(sub) 49(all), mP(34, 1)    6.88   23.54   18.70  90.86  91.96  90.53 pr:   3027.53, r:    3027.53
UM TTTSOLUTION  5:  17 41(sub) 49(all), aP(44, 0)    6.94    8.93   10.61 111.69 102.77 100.33 pr:    570.84, r:     570.84
UM TTTSOLUTION  6:  18 38(sub) 49(all), aP(31, 0)   10.95   15.25   27.20  83.41  79.51  84.24 pr:   4421.74, r:    4421.74
UM TTTSOLUTION  7:  19 39(sub) 48(all), aP(31, 0)   10.58   14.44   33.65  86.07  86.20  73.67 pr:   4918.06, r:    4918.06
Peak table: 138(sub) 138(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.66     7.96    18.80    89.72    93.18    90.69 prim:    497.25, red:     994.50
UM TTTSOLUTION  1:  20 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  2:  21 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  3:  22 39(sub) 49(all), mC(10, 2)   10.58   10.32   18.71  89.89  92.63  90.41 pr:   1020.18, r:    2040.36
UM TTTSOLUTION  4:  23 43(sub) 49(all), mP(34, 1)    6.88   23.54   18.70  90.86  91.96  90.53 pr:   3027.53, r:    3027.53
UM TTTSOLUTION  5:  24 41(sub) 49(all), aP(44, 0)    6.94    8.93   10.61 111.69 102.77 100.33 pr:    570.84, r:     570.84
UM TTTSOLUTION  6:  25 38(sub) 49(all), aP(31, 0)   10.95   15.25   27.20  83.41  79.51  84.24 pr:   4421.74, r:    4421.74
UM TTTSOLUTION  7:  26 39(sub) 48(all), aP(31, 0)   10.58   14.44   33.65  86.07  86.20  73.67 pr:   4918.06, r:    4918.06
Peak table: 138(sub) 138(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.66     7.96    18.80    89.72    93.18    90.69 prim:    497.25, red:     994.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  28 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  29 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  30 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  5:  31 43(sub) 50(all), aP(44, 0)   13.71   27.90   30.45 115.40  99.36  91.28 pr:  10327.93, r:   10327.93
UM TTTSOLUTION  6:  32 39(sub) 49(all), mC(10, 2)   10.58   10.32   18.71  89.89  92.63  90.41 pr:   1020.18, r:    2040.36
UM TTTSOLUTION  7:  33 43(sub) 49(all), mP(34, 1)    6.88   23.54   18.70  90.86  91.96  90.53 pr:   3027.53, r:    3027.53
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTTSOLUTION  1:  34 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  35 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  36 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  37 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  38 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  39 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
UM TTTSOLUTION  7:  40 43(sub) 50(all), aP(44, 0)   13.71   27.90   30.45 115.40  99.36  91.28 pr:  10327.93, r:   10327.93
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTTSOLUTION  1:  41 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  42 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  43 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  44 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  45 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  46 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
UM TTTSOLUTION  7:  47 43(sub) 50(all), aP(44, 0)   13.71   27.90   30.45 115.40  99.36  91.28 pr:  10327.93, r:   10327.93
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTTSOLUTION  1:  48 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  49 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  50 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  51 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  52 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  53 36(sub) 50(all), aP(31, 0)   13.69   15.30   18.27  82.87  77.73  66.59 pr:   3429.86, r:    3429.86
UM TTTSOLUTION  7:  54 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  56 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  57 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  58 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  59 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  60 36(sub) 50(all), aP(31, 0)   13.69   15.30   18.27  82.87  77.73  66.59 pr:   3429.86, r:    3429.86
UM TTTSOLUTION  7:  61 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTTSOLUTION  1:  62 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  63 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  64 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  65 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  66 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  67 36(sub) 50(all), aP(31, 0)   13.69   15.30   18.27  82.87  77.73  66.59 pr:   3429.86, r:    3429.86
UM TTTSOLUTION  7:  68 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  69 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  70 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  71 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  72 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  73 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  74 42(sub) 50(all), aP(31, 0)    6.50    8.07   18.84  88.87  86.04  89.21 pr:    985.46, r:     985.46
UM TTTSOLUTION  7:  75 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
UM TTTSOLUTION  1:  76 42(sub) 51(all), mP(35, 1)   15.51    7.14   18.55  90.61  92.76  89.47 pr:   2051.73, r:    2051.73
UM TTTSOLUTION  2:  77 42(sub) 52(all), aP(31, 0)   13.76   21.83   25.76  71.53  82.55  78.77 pr:   7180.98, r:    7180.98
UM TTTSOLUTION  3:  78 40(sub) 53(all), aP(31, 0)   13.85   14.45   15.61  62.55  64.58  82.95 pr:   2491.89, r:    2491.89
UM TTTSOLUTION  4:  79 40(sub) 51(all), aP(44, 0)   13.73   15.77   21.65  95.12 104.96 113.87 pr:   4041.58, r:    4041.58
UM TTTSOLUTION  5:  80 40(sub) 50(all), mI(41, 2)    6.66    7.96   18.80  89.72  93.18  90.69 pr:    497.25, r:     994.50
UM TTTSOLUTION  6:  81 42(sub) 50(all), aP(31, 0)    6.50    8.07   18.84  88.87  86.04  89.21 pr:    985.46, r:     985.46
UM TTTSOLUTION  7:  82 41(sub) 50(all), aP(31, 0)   13.74   14.41   30.95  76.55  79.32  83.84 pr:   5844.20, r:    5844.20
Peak table: 138(sub) 138(all)
Best cell:    42 indexed, Niggli mP(35, 1):    15.51     7.14    18.55    90.61    92.76    89.47 prim:   2051.73, red:    2051.73
Make subset: 0.00001
Make T-vectors: 0.00764
Make unit cell: 0.19432
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 138 (total:138,skipped:0) (6.52%)
   UB - matrix:
       0.000328    0.001498   -0.000558   (  0.000034    0.000043    0.000026 )
      -0.003424    0.000027   -0.000295   (  0.000019    0.000024    0.000015 )
      -0.000730    0.000617    0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.14(4) 15.5(3) 18.6(2)        
      87(1)    89.4(8) 89.5(10) 
      V = 2052(50) 
UB fit with 9 obs out of 138 (total:138,skipped:0) (6.52%)
   UB - matrix:
       0.000328    0.001498   -0.000558   (  0.000034    0.000043    0.000026 )
      -0.003424    0.000027   -0.000295   (  0.000019    0.000024    0.000015 )
      -0.000730    0.000617    0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.14(4) 15.5(3) 18.6(2)        
      87(1)    89.4(8) 89.5(10) 
      V = 2052(50) 
UB fit with 9 obs out of 138 (total:138,skipped:0) (6.52%)
   UB - matrix:
       0.000328    0.001498   -0.000558   (  0.000034    0.000043    0.000026 )
      -0.003424    0.000027   -0.000295   (  0.000019    0.000024    0.000015 )
      -0.000730    0.000617    0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.14(4) 15.5(3) 18.6(2)        
      87(1)    89.4(8) 89.5(10) 
      V = 2052(50) 
Primitive unit cell refinement
UB fit with 9 obs out of 138 (total:138,skipped:0) (6.52%)
   UB - matrix:
       0.000328    0.001498   -0.000558   (  0.000034    0.000043    0.000026 )
      -0.003424    0.000027   -0.000295   (  0.000019    0.000024    0.000015 )
      -0.000730    0.000617    0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.14(4) 15.5(3) 18.6(2)        
      87(1)    89.4(8) 89.5(10) 
      V = 2052(50) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.001498    0.000328    0.000558   (  0.000034    0.000043    0.000026 )
       0.000027   -0.003424    0.000295   (  0.000019    0.000024    0.000015 )
       0.000617   -0.000730   -0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001498    0.000328    0.000558   (  0.000034    0.000043    0.000026 )
       0.000027   -0.003424    0.000295   (  0.000019    0.000024    0.000015 )
       0.000617   -0.000730   -0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000017    0.000000    0.000000 )
      -0.000000    0.000001    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 138 (total:138,skipped:0) (6.52%)
    unit cell:
      15.5(3)  7.14(5) 18.6(2)        
      90.6(8) 93(1)    89.5(10) 
      V = 2052(40) 
    unit cell:
       5(2)     11.1(8) 34.3(3)       
      90.76(14) 92(2)   89(1)   
      V = 2052(800) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:29 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: 451 peaks in the peak location table
451 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 11:20:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
416 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 1726737629!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 416(sub) 416(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 416(sub) 416(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.12770
Make unit cell: 0.06997
Primitive unit cell refinement
UB fit with 29 obs out of 416 (total:416,skipped:0) (6.97%)
   UB - matrix:
       0.000328    0.001498   -0.000558   (  0.000034    0.000043    0.000026 )
      -0.003424    0.000027   -0.000295   (  0.000019    0.000024    0.000015 )
      -0.000730    0.000617    0.001198   (  0.000019    0.000024    0.000015 )
   M - matrix:
       0.000013    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(2)  15.4(3) 18.64(14)       
      88.0(10) 91(1)   90(2)     
      V = 1999(70) 
   No constraint
   UB - matrix:
       0.001501    0.000322    0.000556   (  0.000036    0.000121    0.000006 )
       0.000009   -0.003531    0.000287   (  0.000036    0.000122    0.000006 )
       0.000636   -0.000648   -0.001193   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001501    0.000322    0.000556   (  0.000036    0.000121    0.000006 )
       0.000009   -0.003531    0.000287   (  0.000036    0.000122    0.000006 )
       0.000636   -0.000648   -0.001193   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000015    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 416 (total:416,skipped:0) (9.13%)
    unit cell:
      15.4(3)  7.0(2)  18.64(14)       
      89(1)   92.0(10) 90(2)     
      V = 1999(70) 
    unit cell:
      16.2(3)  6.6(2) 18.824(17)       
      90.0    91.7(5) 90.0       
      V = 1999(70) 
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 1726737629!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 39(sub) 51(all), aP(31, 0)    8.55   10.43   12.60  76.50  87.30  68.55 pr:   1015.75, r:    1015.75
UM TTTSOLUTION  2:   2 38(sub) 47(all), aP(44, 0)   10.55   11.22   13.47 101.06 112.18  91.22 pr:   1440.82, r:    1440.82
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli aP(31, 0):     8.55    10.43    12.60    76.50    87.30    68.55 prim:   1015.75, red:    1015.75
UM TTTSOLUTION  1:   3 39(sub) 51(all), aP(31, 0)    8.55   10.43   12.60  76.50  87.30  68.55 pr:   1015.75, r:    1015.75
UM TTTSOLUTION  2:   4 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  3:   5 38(sub) 47(all), aP(44, 0)   10.55   11.22   13.47 101.06 112.18  91.22 pr:   1440.82, r:    1440.82
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli aP(31, 0):     8.55    10.43    12.60    76.50    87.30    68.55 prim:   1015.75, red:    1015.75
UM TTTSOLUTION  1:   6 39(sub) 51(all), aP(31, 0)    8.55   10.43   12.60  76.50  87.30  68.55 pr:   1015.75, r:    1015.75
UM TTTSOLUTION  2:   7 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  3:   8 28(sub) 48(all), aP(44, 0)    6.36   10.66   13.82 100.96  97.02 101.46 pr:    889.18, r:     889.18
UM TTTSOLUTION  4:   9 38(sub) 47(all), aP(44, 0)   10.55   11.22   13.47 101.06 112.18  91.22 pr:   1440.82, r:    1440.82
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli aP(31, 0):     8.55    10.43    12.60    76.50    87.30    68.55 prim:   1015.75, red:    1015.75
UM TTTSOLUTION  1:  10 44(sub) 51(all), aP(31, 0)    8.44   10.22   12.52  80.23  87.21  71.34 pr:   1009.19, r:    1009.19
UM TTTSOLUTION  2:  11 31(sub) 50(all), aP(31, 0)   10.58   14.85   15.64  89.68  84.67  79.78 pr:   2408.93, r:    2408.93
UM TTTSOLUTION  3:  12 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  4:  13 38(sub) 47(all), aP(44, 0)   10.55   11.22   13.47 101.06 112.18  91.22 pr:   1440.82, r:    1440.82
Peak table: 144(sub) 144(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.44    10.22    12.52    80.23    87.21    71.34 prim:   1009.19, red:    1009.19
UM TTTSOLUTION  1:  14 35(sub) 52(all), aP(44, 0)    6.84    7.14   10.23 100.08 105.80 101.60 pr:    456.68, r:     456.68
UM TTTSOLUTION  2:  15 44(sub) 51(all), aP(31, 0)    8.44   10.22   12.52  80.23  87.21  71.34 pr:   1009.19, r:    1009.19
UM TTTSOLUTION  3:  16 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  4:  17 31(sub) 50(all), aP(31, 0)   10.58   14.85   15.64  89.68  84.67  79.78 pr:   2408.93, r:    2408.93
UM TTTSOLUTION  5:  18 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  6:  19 38(sub) 36(all), aP(44, 0)    7.70   14.53   19.69 105.82 100.65 104.10 pr:   1979.06, r:    1979.06
Peak table: 144(sub) 144(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.84     7.14    10.23   100.08   105.80   101.60 prim:    456.68, red:     456.68
UM TTTSOLUTION  1:  20 35(sub) 52(all), aP(44, 0)    6.84    7.14   10.23 100.08 105.80 101.60 pr:    456.68, r:     456.68
UM TTTSOLUTION  2:  21 44(sub) 51(all), aP(31, 0)    8.44   10.22   12.52  80.23  87.21  71.34 pr:   1009.19, r:    1009.19
UM TTTSOLUTION  3:  22 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  4:  23 31(sub) 50(all), aP(31, 0)   10.58   14.85   15.64  89.68  84.67  79.78 pr:   2408.93, r:    2408.93
UM TTTSOLUTION  5:  24 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  6:  25 38(sub) 36(all), aP(44, 0)    7.70   14.53   19.69 105.82 100.65 104.10 pr:   1979.06, r:    1979.06
Peak table: 144(sub) 144(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.84     7.14    10.23   100.08   105.80   101.60 prim:    456.68, red:     456.68
UM TTTSOLUTION  1:  26 35(sub) 52(all), aP(44, 0)    6.84    7.14   10.23 100.08 105.80 101.60 pr:    456.68, r:     456.68
UM TTTSOLUTION  2:  27 44(sub) 51(all), aP(31, 0)    8.44   10.22   12.52  80.23  87.21  71.34 pr:   1009.19, r:    1009.19
UM TTTSOLUTION  3:  28 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  4:  29 31(sub) 50(all), aP(31, 0)   10.58   14.85   15.64  89.68  84.67  79.78 pr:   2408.93, r:    2408.93
UM TTTSOLUTION  5:  30 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  6:  31 38(sub) 36(all), aP(44, 0)    7.70   14.53   19.69 105.82 100.65 104.10 pr:   1979.06, r:    1979.06
Peak table: 144(sub) 144(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.84     7.14    10.23   100.08   105.80   101.60 prim:    456.68, red:     456.68
UM TTTSOLUTION  1:  32 35(sub) 52(all), aP(44, 0)    6.84    7.14   10.23 100.08 105.80 101.60 pr:    456.68, r:     456.68
UM TTTSOLUTION  2:  33 44(sub) 51(all), aP(31, 0)    8.44   10.22   12.52  80.23  87.21  71.34 pr:   1009.19, r:    1009.19
UM TTTSOLUTION  3:  34 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  4:  35 31(sub) 50(all), aP(31, 0)   10.58   14.85   15.64  89.68  84.67  79.78 pr:   2408.93, r:    2408.93
UM TTTSOLUTION  5:  36 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  6:  37 38(sub) 36(all), aP(44, 0)    7.70   14.53   19.69 105.82 100.65 104.10 pr:   1979.06, r:    1979.06
Peak table: 144(sub) 144(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.84     7.14    10.23   100.08   105.80   101.60 prim:    456.68, red:     456.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 35(sub) 52(all), aP(44, 0)    6.84    7.14   10.23 100.08 105.80 101.60 pr:    456.68, r:     456.68
UM TTTSOLUTION  2:  39 44(sub) 51(all), aP(31, 0)    8.44   10.22   12.52  80.23  87.21  71.34 pr:   1009.19, r:    1009.19
UM TTTSOLUTION  3:  40 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  4:  41 31(sub) 50(all), aP(31, 0)   10.58   14.85   15.64  89.68  84.67  79.78 pr:   2408.93, r:    2408.93
UM TTTSOLUTION  5:  42 36(sub) 48(all), aP(44, 0)    5.92    9.37   10.08 107.29  95.96  90.01 pr:    531.10, r:     531.10
UM TTTSOLUTION  6:  43 38(sub) 36(all), aP(44, 0)    7.70   14.53   19.69 105.82 100.65 104.10 pr:   1979.06, r:    1979.06
Peak table: 144(sub) 144(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.84     7.14    10.23   100.08   105.80   101.60 prim:    456.68, red:     456.68
UM TTTSOLUTION  1:  44 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  45 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
UM TTTSOLUTION  3:  46 41(sub) 51(all), aP(31, 0)   10.64   15.70   27.55  79.95  81.49  83.46 pr:   4464.53, r:    4464.53
UM TTTSOLUTION  4:  47 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  5:  48 36(sub) 50(all), aP(44, 0)   10.28   10.76   23.03  95.31  92.72  93.49 pr:   2526.45, r:    2526.45
UM TTTSOLUTION  6:  49 41(sub) 50(all), aP(31, 0)   10.71   15.70   19.16  73.67  85.58  71.76 pr:   2933.92, r:    2933.92
UM TTTSOLUTION  7:  50 44(sub) 49(all), mC(39, 2)   19.68    7.95   13.26  90.47 107.62  89.42 pr:    988.58, r:    1977.17
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTTSOLUTION  1:  51 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  52 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  3:  53 40(sub) 52(all), aP(31, 0)   10.66   15.44   15.46  76.48  78.54  84.55 pr:   2422.32, r:    2422.32
UM TTTSOLUTION  4:  54 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
UM TTTSOLUTION  5:  55 41(sub) 51(all), aP(31, 0)   10.64   15.70   27.55  79.95  81.49  83.46 pr:   4464.53, r:    4464.53
UM TTTSOLUTION  6:  56 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
UM TTTSOLUTION  7:  57 41(sub) 50(all), aP(31, 0)   10.71   15.70   19.16  73.67  85.58  71.76 pr:   2933.92, r:    2933.92
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTTSOLUTION  1:  58 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  59 46(sub) 53(all), aP(31, 0)    4.10    9.93   14.43  77.15  84.23  89.74 pr:    569.29, r:     569.29
UM TTTSOLUTION  3:  60 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  4:  61 40(sub) 52(all), aP(31, 0)   10.66   15.44   15.46  76.48  78.54  84.55 pr:   2422.32, r:    2422.32
UM TTTSOLUTION  5:  62 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
UM TTTSOLUTION  6:  63 41(sub) 51(all), aP(31, 0)   10.64   15.70   27.55  79.95  81.49  83.46 pr:   4464.53, r:    4464.53
UM TTTSOLUTION  7:  64 42(sub) 50(all), mI(27, 2)   20.29    7.82   18.74  90.93  92.07  90.30 pr:   1485.61, r:    2971.21
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTTSOLUTION  1:  65 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  66 46(sub) 53(all), aP(31, 0)    4.10    9.93   14.43  77.15  84.23  89.74 pr:    569.29, r:     569.29
UM TTTSOLUTION  3:  67 44(sub) 53(all), aP(31, 0)   10.36   18.25   19.57  70.27  80.15  79.65 pr:   3402.52, r:    3402.52
UM TTTSOLUTION  4:  68 46(sub) 53(all), aP(44, 0)   14.02   15.66   20.13 108.45 103.48  91.94 pr:   4048.92, r:    4048.92
UM TTTSOLUTION  5:  69 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  6:  70 35(sub) 51(all), aP(44, 0)    9.69   10.70   12.11 104.57  96.00 113.12 pr:   1088.13, r:    1088.13
UM TTTSOLUTION  7:  71 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  73 46(sub) 53(all), aP(31, 0)    4.10    9.93   14.43  77.15  84.23  89.74 pr:    569.29, r:     569.29
UM TTTSOLUTION  3:  74 44(sub) 53(all), aP(31, 0)   10.36   18.25   19.57  70.27  80.15  79.65 pr:   3402.52, r:    3402.52
UM TTTSOLUTION  4:  75 46(sub) 53(all), aP(44, 0)   14.02   15.66   20.13 108.45 103.48  91.94 pr:   4048.92, r:    4048.92
UM TTTSOLUTION  5:  76 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  6:  77 35(sub) 51(all), aP(44, 0)    9.69   10.70   12.11 104.57  96.00 113.12 pr:   1088.13, r:    1088.13
UM TTTSOLUTION  7:  78 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTTSOLUTION  1:  79 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  80 46(sub) 53(all), aP(31, 0)    4.10    9.93   14.43  77.15  84.23  89.74 pr:    569.29, r:     569.29
UM TTTSOLUTION  3:  81 44(sub) 53(all), aP(31, 0)   10.36   18.25   19.57  70.27  80.15  79.65 pr:   3402.52, r:    3402.52
UM TTTSOLUTION  4:  82 46(sub) 53(all), aP(44, 0)   14.02   15.66   20.13 108.45 103.48  91.94 pr:   4048.92, r:    4048.92
UM TTTSOLUTION  5:  83 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  6:  84 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
UM TTTSOLUTION  7:  85 42(sub) 51(all), aP(44, 0)   18.35   20.22   20.97 107.92  97.44 104.12 pr:   7003.52, r:    7003.52
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  86 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  87 46(sub) 53(all), aP(31, 0)    4.10    9.93   14.43  77.15  84.23  89.74 pr:    569.29, r:     569.29
UM TTTSOLUTION  3:  88 44(sub) 53(all), aP(31, 0)   10.36   18.25   19.57  70.27  80.15  79.65 pr:   3402.52, r:    3402.52
UM TTTSOLUTION  4:  89 46(sub) 53(all), aP(44, 0)   14.02   15.66   20.13 108.45 103.48  91.94 pr:   4048.92, r:    4048.92
UM TTTSOLUTION  5:  90 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  6:  91 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
UM TTTSOLUTION  7:  92 42(sub) 51(all), aP(44, 0)   18.35   20.22   20.97 107.92  97.44 104.12 pr:   7003.52, r:    7003.52
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
UM TTTSOLUTION  1:  93 39(sub) 53(all), mI(43, 2)    6.25   18.72    8.65  89.41  93.45  89.28 pr:    505.27, r:    1010.55
UM TTTSOLUTION  2:  94 46(sub) 53(all), aP(31, 0)    4.10    9.93   14.43  77.15  84.23  89.74 pr:    569.29, r:     569.29
UM TTTSOLUTION  3:  95 44(sub) 53(all), aP(31, 0)   10.36   18.25   19.57  70.27  80.15  79.65 pr:   3402.52, r:    3402.52
UM TTTSOLUTION  4:  96 46(sub) 53(all), aP(44, 0)   14.02   15.66   20.13 108.45 103.48  91.94 pr:   4048.92, r:    4048.92
UM TTTSOLUTION  5:  97 41(sub) 53(all), aP(31, 0)   15.32   15.45   21.82  80.11  84.01  75.69 pr:   4919.02, r:    4919.02
UM TTTSOLUTION  6:  98 42(sub) 51(all), aP(44, 0)   10.34   10.72   18.36  91.44  98.37  92.75 pr:   2009.66, r:    2009.66
UM TTTSOLUTION  7:  99 42(sub) 51(all), aP(44, 0)   18.35   20.22   20.97 107.92  97.44 104.12 pr:   7003.52, r:    7003.52
Peak table: 144(sub) 144(all)
Best cell:    39 indexed, Niggli mI(43, 2):     6.25    18.72     8.65    89.41    93.45    89.28 prim:    505.27, red:    1010.55
Make subset: 0.00001
Make T-vectors: 0.01129
Make unit cell: 0.23487
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 144 (total:144,skipped:0) (6.25%)
   UB - matrix:
       0.000328   -0.002145    0.001068   (  0.000036    0.000121    0.000006 )
      -0.003640    0.000490    0.000540   (  0.000036    0.000122    0.000006 )
      -0.002113   -0.002307   -0.002401   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.25(7)   8.7(3) 10.6(3)       
      112(3)    105(2)   93(2)   
      V = 505(20) 
UB fit with 9 obs out of 144 (total:144,skipped:0) (6.25%)
   UB - matrix:
       0.000328   -0.002145    0.001068   (  0.000036    0.000121    0.000006 )
      -0.003640    0.000490    0.000540   (  0.000036    0.000122    0.000006 )
      -0.002113   -0.002307   -0.002401   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.25(7)   8.7(3) 10.6(3)       
      112(3)    105(2)   93(2)   
      V = 505(20) 
UB fit with 9 obs out of 144 (total:144,skipped:0) (6.25%)
   UB - matrix:
       0.000328   -0.002145    0.001068   (  0.000036    0.000121    0.000006 )
      -0.003640    0.000490    0.000540   (  0.000036    0.000122    0.000006 )
      -0.002113   -0.002307   -0.002401   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.25(7)   8.7(3) 10.6(3)       
      112(3)    105(2)   93(2)   
      V = 505(20) 
Primitive unit cell refinement
UB fit with 9 obs out of 144 (total:144,skipped:0) (6.25%)
   UB - matrix:
       0.000328   -0.002145    0.001068   (  0.000036    0.000121    0.000006 )
      -0.003640    0.000490    0.000540   (  0.000036    0.000122    0.000006 )
      -0.002113   -0.002307   -0.002401   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.25(7)   8.7(3) 10.6(3)       
      112(3)    105(2)   93(2)   
      V = 505(20) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.000207   -0.000534    0.002679   (  0.000036    0.000121    0.000006 )
       0.003910   -0.000270   -0.000220   (  0.000036    0.000122    0.000006 )
       0.000913    0.001200    0.001107   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000207   -0.000534    0.002679   (  0.000036    0.000121    0.000006 )
       0.003910   -0.000270   -0.000220   (  0.000036    0.000122    0.000006 )
       0.000913    0.001200    0.001107   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000015    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 8 obs out of 144 (total:144,skipped:0) (5.56%)
    unit cell:
       6.25(16) 18.7(7)  8.7(4)       
      89(4)     93(3)   89(4)   
      V = 1011(40) 
    unit cell:
      12.89(14)  5.23(12) 14.995(9)       
      90.0      91.7(3)   90.0      
      V = 1011(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:30 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:30 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: 489 peaks in the peak location table
489 peak locations are merged to 152 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 152 unindexed peaks to the CrysAlis peak table (152 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
428 peak differences on 51 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737630!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 428(sub) 428(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.12875
Make unit cell: 0.06421
Primitive unit cell refinement
UB fit with 46 obs out of 428 (total:428,skipped:0) (10.75%)
   UB - matrix:
       0.000328   -0.002145    0.001068   (  0.000036    0.000121    0.000006 )
      -0.003640    0.000490    0.000540   (  0.000036    0.000122    0.000006 )
      -0.002113   -0.002307   -0.002401   (  0.000012    0.000040    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(18)   7.88(11) 10.55(16)       
      111(1)     107(2)     89(2)     
      V = 483(16) 
   No constraint
   UB - matrix:
      -0.000209   -0.000549    0.002944   (  0.000086    0.000004    0.000054 )
       0.003623   -0.000281   -0.000045   (  0.000085    0.000004    0.000053 )
       0.000656    0.001193    0.001263   (  0.000031    0.000001    0.000020 )
   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:
      -0.000209   -0.000549    0.002944   (  0.000086    0.000004    0.000054 )
       0.003623   -0.000281   -0.000045   (  0.000085    0.000004    0.000053 )
       0.000656    0.001193    0.001263   (  0.000031    0.000001    0.000020 )
   M - matrix:
       0.000007   -0.000000    0.000004   (  0.000012    0.000000    0.000007 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000000    0.000008   (  0.000007    0.000000    0.000004 )
UB fit with 40 obs out of 428 (total:428,skipped:0) (9.35%)
    unit cell:
       6.81(15) 18.70(11)  7.84(10)       
      88.7(7)   90(1)     88.6(9)   
      V = 997(20) 
    unit cell:
       9(8)   15.6(4)  8(4)        
      96(13) 120(80)  80(19) 
      V = 997(900) 
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 1726737630!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 45(all), aP(44, 0)    9.04   11.84   19.43  98.93  97.26  92.51 pr:   2034.86, r:    2034.86
UM TTTSOLUTION  2:   2 36(sub) 40(all), aP(31, 0)   11.33   14.48   20.21  80.91  74.06  73.83 pr:   3050.28, r:    3050.28
UM TTTSOLUTION  3:   3 35(sub) 35(all), aP(31, 0)   10.40   15.47   38.38  81.28  89.35  88.23 pr:   6102.05, r:    6102.05
UM TTTSOLUTION  4:   4 33(sub) 34(all), aP(31, 0)   22.20   23.71   31.27  75.00  85.42  62.48 pr:  14087.51, r:   14087.51
Peak table: 152(sub) 152(all)
Best cell:    37 indexed, Niggli aP(44, 0):     9.04    11.84    19.43    98.93    97.26    92.51 prim:   2034.86, red:    2034.86
UM TTTSOLUTION  1:   5 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:   6 46(sub) 57(all), aP(31, 0)    8.54   12.35   19.07  83.90  85.98  87.12 pr:   1993.78, r:    1993.78
UM TTTSOLUTION  3:   7 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  4:   8 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  5:   9 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  6:  10 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  7:  11 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTTSOLUTION  1:  12 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:  13 46(sub) 57(all), aP(31, 0)    8.54   12.35   19.07  83.90  85.98  87.12 pr:   1993.78, r:    1993.78
UM TTTSOLUTION  3:  14 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  4:  15 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  5:  16 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  6:  17 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  7:  18 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTTSOLUTION  1:  19 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:  20 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  21 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  22 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  23 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  24 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  25 45(sub) 54(all), mP(35, 1)   13.29    7.97   19.64  90.60 107.38  89.12 pr:   1985.02, r:    1985.02
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTTSOLUTION  1:  26 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:  27 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  28 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  29 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  30 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  31 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  32 45(sub) 54(all), mP(35, 1)   13.29    7.97   19.64  90.60 107.38  89.12 pr:   1985.02, r:    1985.02
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:  34 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  35 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  36 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  37 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  38 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  39 45(sub) 54(all), mP(35, 1)   13.29    7.97   19.64  90.60 107.38  89.12 pr:   1985.02, r:    1985.02
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTTSOLUTION  1:  40 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:  41 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  42 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  43 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  44 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  45 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  46 45(sub) 54(all), mP(35, 1)   13.29    7.97   19.64  90.60 107.38  89.12 pr:   1985.02, r:    1985.02
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 45(sub) 59(all), aP(31, 0)    6.53    8.09   10.56  67.69  74.61  88.72 pr:    496.15, r:     496.15
UM TTTSOLUTION  2:  48 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  49 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  50 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  51 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  52 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  53 45(sub) 54(all), mP(35, 1)   13.29    7.97   19.64  90.60 107.38  89.12 pr:   1985.02, r:    1985.02
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.53     8.09    10.56    67.69    74.61    88.72 prim:    496.15, red:     496.15
UM TTTSOLUTION  1:  54 45(sub) 58(all), mI(41, 2)    6.53    8.06   18.79  89.54  93.09  90.90 pr:    493.64, r:     987.28
UM TTTSOLUTION  2:  55 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  56 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  57 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  58 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  59 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  60 41(sub) 54(all), mC(39, 2)   19.57    8.05   13.07  89.22 106.48  89.90 pr:    986.86, r:    1973.71
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     8.06    18.79    89.54    93.09    90.90 prim:    493.64, red:     987.28
UM TTTSOLUTION  1:  61 45(sub) 58(all), mI(41, 2)    6.53    8.06   18.79  89.54  93.09  90.90 pr:    493.64, r:     987.28
UM TTTSOLUTION  2:  62 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  3:  63 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  4:  64 46(sub) 57(all), aP(44, 0)   10.63   19.63   30.09 103.75  94.37  98.29 pr:   5993.70, r:    5993.70
UM TTTSOLUTION  5:  65 39(sub) 56(all), aP(31, 0)    8.12   10.57   19.71  74.50  88.04  67.50 pr:   1501.49, r:    1501.49
UM TTTSOLUTION  6:  66 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  67 41(sub) 54(all), mC(39, 2)   19.57    8.05   13.07  89.22 106.48  89.90 pr:    986.86, r:    1973.71
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     8.06    18.79    89.54    93.09    90.90 prim:    493.64, red:     987.28
UM TTTSOLUTION  1:  68 45(sub) 58(all), mI(41, 2)    6.53    8.06   18.79  89.54  93.09  90.90 pr:    493.64, r:     987.28
UM TTTSOLUTION  2:  69 46(sub) 57(all), aP(31, 0)    8.45   12.51   19.03  84.20  86.49  87.28 pr:   1995.62, r:    1995.62
UM TTTSOLUTION  3:  70 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  4:  71 43(sub) 57(all), aP(44, 0)   13.67   16.23   18.28  93.70 100.00  90.31 pr:   3982.17, r:    3982.17
UM TTTSOLUTION  5:  72 44(sub) 56(all), aP(31, 0)   10.29   10.51   14.77  73.60  78.07  82.28 pr:   1493.90, r:    1493.90
UM TTTSOLUTION  6:  73 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  74 41(sub) 54(all), mC(39, 2)   19.57    8.05   13.07  89.22 106.48  89.90 pr:    986.86, r:    1973.71
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     8.06    18.79    89.54    93.09    90.90 prim:    493.64, red:     987.28
UM TTTSOLUTION  1:  75 45(sub) 58(all), mI(41, 2)    6.53    8.06   18.79  89.54  93.09  90.90 pr:    493.64, r:     987.28
UM TTTSOLUTION  2:  76 39(sub) 60(all), aP(44, 0)   13.55   16.55   33.29  92.73  97.30 108.07 pr:   7009.14, r:    7009.14
UM TTTSOLUTION  3:  77 46(sub) 57(all), aP(31, 0)    8.45   12.51   19.03  84.20  86.49  87.28 pr:   1995.62, r:    1995.62
UM TTTSOLUTION  4:  78 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  5:  79 44(sub) 56(all), aP(31, 0)   10.29   10.51   14.77  73.60  78.07  82.28 pr:   1493.90, r:    1493.90
UM TTTSOLUTION  6:  80 37(sub) 56(all), aP(44, 0)   10.29   10.52   41.63  90.83  93.27  97.64 pr:   4455.33, r:    4455.33
UM TTTSOLUTION  7:  81 41(sub) 54(all), mC(39, 2)   19.57    8.05   13.07  89.22 106.48  89.90 pr:    986.86, r:    1973.71
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     8.06    18.79    89.54    93.09    90.90 prim:    493.64, red:     987.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  82 45(sub) 58(all), mI(41, 2)    6.53    8.06   18.79  89.54  93.09  90.90 pr:    493.64, r:     987.28
UM TTTSOLUTION  2:  83 39(sub) 60(all), aP(44, 0)   13.55   16.55   33.29  92.73  97.30 108.07 pr:   7009.14, r:    7009.14
UM TTTSOLUTION  3:  84 46(sub) 57(all), aP(31, 0)    8.45   12.51   19.03  84.20  86.49  87.28 pr:   1995.62, r:    1995.62
UM TTTSOLUTION  4:  85 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  5:  86 43(sub) 57(all), aP(31, 0)   10.29   21.01   21.08  63.09  82.45  77.59 pr:   3966.93, r:    3966.93
UM TTTSOLUTION  6:  87 44(sub) 56(all), aP(31, 0)   10.29   10.51   14.77  73.60  78.07  82.28 pr:   1493.90, r:    1493.90
UM TTTSOLUTION  7:  88 43(sub) 54(all), aP(31, 0)   12.83   18.92   22.57  66.55  81.26  85.40 pr:   4967.02, r:    4967.02
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     8.06    18.79    89.54    93.09    90.90 prim:    493.64, red:     987.28
UM TTTSOLUTION  1:  89 45(sub) 58(all), mI(41, 2)    6.53    8.06   18.79  89.54  93.09  90.90 pr:    493.64, r:     987.28
UM TTTSOLUTION  2:  90 39(sub) 60(all), aP(44, 0)   13.55   16.55   33.29  92.73  97.30 108.07 pr:   7009.14, r:    7009.14
UM TTTSOLUTION  3:  91 46(sub) 57(all), aP(31, 0)    8.45   12.51   19.03  84.20  86.49  87.28 pr:   1995.62, r:    1995.62
UM TTTSOLUTION  4:  92 50(sub) 57(all), aP(31, 0)   10.66   15.40   20.34  73.28  85.37  73.05 pr:   3058.13, r:    3058.13
UM TTTSOLUTION  5:  93 44(sub) 56(all), aP(31, 0)   10.29   10.51   14.77  73.60  78.07  82.28 pr:   1493.90, r:    1493.90
UM TTTSOLUTION  6:  94 43(sub) 54(all), aP(31, 0)   12.83   18.92   22.57  66.55  81.26  85.40 pr:   4967.02, r:    4967.02
UM TTTSOLUTION  7:  95 46(sub) 53(all), mI(10, 2)   10.95   12.21   15.19  90.86  96.90  90.05 pr:   1008.31, r:    2016.63
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     8.06    18.79    89.54    93.09    90.90 prim:    493.64, red:     987.28
Make subset: 0.00001
Make T-vectors: 0.01138
Make unit cell: 0.23021
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 152 (total:152,skipped:0) (6.58%)
   UB - matrix:
       0.000568    0.003376   -0.001084   (  0.000086    0.000004    0.000054 )
      -0.003527    0.000129   -0.000548   (  0.000085    0.000004    0.000053 )
      -0.001821    0.000089    0.002383   (  0.000031    0.000001    0.000020 )
   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 )
    unit cell:
       6.53(15)  8.06(6) 10.57(13)       
      68(1)     75(2)    89(1)     
      V = 494(12) 
UB fit with 10 obs out of 152 (total:152,skipped:0) (6.58%)
   UB - matrix:
       0.000568    0.003376   -0.001084   (  0.000086    0.000004    0.000054 )
      -0.003527    0.000129   -0.000548   (  0.000085    0.000004    0.000053 )
      -0.001821    0.000089    0.002383   (  0.000031    0.000001    0.000020 )
   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 )
    unit cell:
       6.53(15)  8.06(6) 10.57(13)       
      68(1)     75(2)    89(1)     
      V = 494(12) 
UB fit with 10 obs out of 152 (total:152,skipped:0) (6.58%)
   UB - matrix:
       0.000568    0.003376   -0.001084   (  0.000086    0.000004    0.000054 )
      -0.003527    0.000129   -0.000548   (  0.000085    0.000004    0.000053 )
      -0.001821    0.000089    0.002383   (  0.000031    0.000001    0.000020 )
   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 )
    unit cell:
       6.53(15)  8.06(6) 10.57(13)       
      68(1)     75(2)    89(1)     
      V = 494(12) 
Primitive unit cell refinement
UB fit with 10 obs out of 152 (total:152,skipped:0) (6.58%)
   UB - matrix:
       0.000568    0.003376   -0.001084   (  0.000086    0.000004    0.000054 )
      -0.003527    0.000129   -0.000548   (  0.000085    0.000004    0.000053 )
      -0.001821    0.000089    0.002383   (  0.000031    0.000001    0.000020 )
   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 )
    unit cell:
       6.53(15)  8.06(6) 10.57(13)       
      68(1)     75(2)    89(1)     
      V = 494(12) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000047    0.002742    0.000507   (  0.000009    0.000059    0.000051 )
       0.003831   -0.000831   -0.000282   (  0.000014    0.000088    0.000075 )
       0.000586    0.001221   -0.001162   (  0.000014    0.000086    0.000074 )
   M - matrix:
       0.000015   -0.000003   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000047    0.002742    0.000507   (  0.000009    0.000059    0.000051 )
       0.003831   -0.000831   -0.000282   (  0.000014    0.000088    0.000075 )
       0.000586    0.001221   -0.001162   (  0.000014    0.000086    0.000074 )
   M - matrix:
       0.000007   -0.000000    0.000004   (  0.000012    0.000000    0.000007 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000000    0.000008   (  0.000007    0.000000    0.000004 )
UB fit with 15 obs out of 152 (total:152,skipped:0) (9.87%)
    unit cell:
       7.08(11)  8.3(2) 21(1)       
      88(3)     69(3)   78(2) 
      V = 1105(60) 
    unit cell:
       9(8)   16.1(5)  9(4)        
      96(14) 120(90)  80(20) 
      V = 1105(1100) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:31 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:31 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: 531 peaks in the peak location table
531 peak locations are merged to 166 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 166 unindexed peaks to the CrysAlis peak table (166 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
475 peak differences on 55 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737631!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 475(sub) 475(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 475(sub) 475(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.15085
Make unit cell: 0.05887
Primitive unit cell refinement
UB fit with 52 obs out of 475 (total:475,skipped:0) (10.95%)
   UB - matrix:
       0.000568    0.003376   -0.001084   (  0.000009    0.000059    0.000051 )
      -0.003527    0.000129   -0.000548   (  0.000014    0.000088    0.000075 )
      -0.001821    0.000089    0.002383   (  0.000014    0.000086    0.000074 )
   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:
       6.67(14)  7.88(12) 10.61(11)       
      68(1)     74(1)     90(1)     
      V = 492(14) 
   No constraint
   UB - matrix:
      -0.000161    0.002913    0.000548   (  0.000057    0.000039    0.000003 )
       0.003708   -0.000095    0.000278   (  0.000055    0.000038    0.000003 )
       0.000622    0.001283   -0.001192   (  0.000019    0.000013    0.000001 )
   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:
      -0.000161    0.002913    0.000548   (  0.000057    0.000039    0.000003 )
       0.003708   -0.000095    0.000278   (  0.000055    0.000038    0.000003 )
       0.000622    0.001283   -0.001192   (  0.000019    0.000013    0.000001 )
   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 44 obs out of 475 (total:475,skipped:0) (9.26%)
    unit cell:
       6.68(9)  7.88(8) 18.73(7)       
      90.5(5)  92.3(6)  89.9(10) 
      V = 985(18) 
    unit cell:
       6.73(8)  7.82(7) 18.751(14)       
      90.0     93.3(3)  90.0       
      V = 985(15) 
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 1726737631!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 60(all), aP(44, 0)    8.07   10.85   12.93 110.97  90.45 110.26 pr:    981.07, r:     981.07
Peak table: 166(sub) 166(all)
Best cell:    46 indexed, Niggli aP(44, 0):     8.07    10.85    12.93   110.97    90.45   110.26 prim:    981.07, red:     981.07
UM TTTSOLUTION  1:   2 42(sub) 59(all), mC(39, 2)   19.62    7.90   13.33  90.34 106.98  89.77 pr:    987.96, r:    1975.92
UM TTTSOLUTION  2:   3 43(sub) 61(all), aP(44, 0)   10.32   10.62   15.55  90.47  94.60 117.81 pr:   1500.41, r:    1500.41
UM TTTSOLUTION  3:   4 45(sub) 59(all), aP(44, 0)   10.30   14.69   23.54  93.29  93.06 102.35 pr:   3464.84, r:    3464.84
Peak table: 166(sub) 166(all)
Best cell:    42 indexed, Niggli mC(39, 2):    19.62     7.90    13.33    90.34   106.98    89.77 prim:    987.96, red:    1975.92
UM TTTSOLUTION  1:   5 42(sub) 59(all), mC(39, 2)   19.62    7.90   13.33  90.34 106.98  89.77 pr:    987.96, r:    1975.92
UM TTTSOLUTION  2:   6 46(sub) 60(all), aP(44, 0)   13.81   14.26   16.11 109.38  90.10  93.50 pr:   2986.79, r:    2986.79
UM TTTSOLUTION  3:   7 43(sub) 61(all), aP(44, 0)   10.32   10.62   15.55  90.47  94.60 117.81 pr:   1500.41, r:    1500.41
UM TTTSOLUTION  4:   8 43(sub) 59(all), aP(31, 0)   10.49   11.61   17.34  86.52  74.76  79.15 pr:   2001.51, r:    2001.51
UM TTTSOLUTION  5:   9 45(sub) 59(all), aP(44, 0)   10.30   14.69   23.54  93.29  93.06 102.35 pr:   3464.84, r:    3464.84
UM TTTSOLUTION  6:  10 43(sub) 52(all), aP(31, 0)   10.32   11.22   34.69  88.94  86.13  84.52 pr:   3986.16, r:    3986.16
Peak table: 166(sub) 166(all)
Best cell:    42 indexed, Niggli mC(39, 2):    19.62     7.90    13.33    90.34   106.98    89.77 prim:    987.96, red:    1975.92
UM TTTSOLUTION  1:  11 49(sub) 61(all), aP(31, 0)    6.53    7.47    9.96  82.41  82.09  76.07 pr:    464.55, r:     464.55
UM TTTSOLUTION  2:  12 43(sub) 61(all), aP(44, 0)   10.32   10.62   15.55  90.47  94.60 117.81 pr:   1500.41, r:    1500.41
UM TTTSOLUTION  3:  13 49(sub) 61(all), aP(44, 0)    8.00   13.71   19.84 101.50 100.81 106.44 pr:   1976.44, r:    1976.44
UM TTTSOLUTION  4:  14 49(sub) 60(all), aP(44, 0)    7.69   18.34   19.10 113.21  93.06  98.86 pr:   2428.13, r:    2428.13
UM TTTSOLUTION  5:  15 46(sub) 60(all), aP(44, 0)   13.81   14.26   16.11 109.38  90.10  93.50 pr:   2986.79, r:    2986.79
UM TTTSOLUTION  6:  16 47(sub) 59(all), mI(39, 2)   13.25    7.98   19.60  90.26 106.99  89.32 pr:    991.17, r:    1982.34
UM TTTSOLUTION  7:  17 47(sub) 58(all), aP(31, 0)   10.54   15.26   27.90  82.24  82.75  88.50 pr:   4410.42, r:    4410.42
Peak table: 166(sub) 166(all)
Best cell:    49 indexed, Niggli aP(31, 0):     6.53     7.47     9.96    82.41    82.09    76.07 prim:    464.55, red:     464.55
UM TTTSOLUTION  1:  18 49(sub) 61(all), aP(31, 0)    6.53    7.47    9.96  82.41  82.09  76.07 pr:    464.55, r:     464.55
UM TTTSOLUTION  2:  19 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  3:  20 49(sub) 61(all), aP(44, 0)    8.00   13.71   19.84 101.50 100.81 106.44 pr:   1976.44, r:    1976.44
UM TTTSOLUTION  4:  21 39(sub) 61(all), aP(31, 0)   13.02   15.98   25.18  84.34  77.39  75.50 pr:   4944.68, r:    4944.68
UM TTTSOLUTION  5:  22 46(sub) 60(all), mC(27, 2)   19.62    7.99   23.51  89.66 125.17  89.30 pr:   1505.17, r:    3010.34
UM TTTSOLUTION  6:  23 49(sub) 60(all), aP(44, 0)    7.69   18.34   19.10 113.21  93.06  98.86 pr:   2428.13, r:    2428.13
UM TTTSOLUTION  7:  24 46(sub) 60(all), aP(44, 0)   13.81   14.26   16.11 109.38  90.10  93.50 pr:   2986.79, r:    2986.79
Peak table: 166(sub) 166(all)
Best cell:    49 indexed, Niggli aP(31, 0):     6.53     7.47     9.96    82.41    82.09    76.07 prim:    464.55, red:     464.55
UM TTTSOLUTION  1:  25 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  26 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  3:  27 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  4:  28 49(sub) 61(all), aP(44, 0)    8.00   13.71   19.84 101.50 100.81 106.44 pr:   1976.44, r:    1976.44
UM TTTSOLUTION  5:  29 46(sub) 60(all), mC(27, 2)   19.62    7.99   23.51  89.66 125.17  89.30 pr:   1505.17, r:    3010.34
UM TTTSOLUTION  6:  30 49(sub) 60(all), aP(44, 0)    7.69   18.34   19.10 113.21  93.06  98.86 pr:   2428.13, r:    2428.13
UM TTTSOLUTION  7:  31 46(sub) 60(all), aP(44, 0)   13.81   14.26   16.11 109.38  90.10  93.50 pr:   2986.79, r:    2986.79
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTTSOLUTION  1:  32 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  33 54(sub) 65(all), aP(31, 0)    6.65   10.57   15.60  73.24  78.40  75.05 pr:   1004.69, r:    1004.69
UM TTTSOLUTION  3:  34 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  4:  35 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  36 49(sub) 61(all), aP(44, 0)    8.00   13.71   19.84 101.50 100.81 106.44 pr:   1976.44, r:    1976.44
UM TTTSOLUTION  6:  37 39(sub) 61(all), aP(31, 0)   13.02   15.98   25.18  84.34  77.39  75.50 pr:   4944.68, r:    4944.68
UM TTTSOLUTION  7:  38 46(sub) 60(all), mC(27, 2)   19.62    7.99   23.51  89.66 125.17  89.30 pr:   1505.17, r:    3010.34
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTTSOLUTION  1:  39 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  40 54(sub) 65(all), aP(31, 0)    6.65   10.57   15.60  73.24  78.40  75.05 pr:   1004.69, r:    1004.69
UM TTTSOLUTION  3:  41 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  4:  42 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  43 49(sub) 61(all), aP(44, 0)    8.00   13.71   19.84 101.50 100.81 106.44 pr:   1976.44, r:    1976.44
UM TTTSOLUTION  6:  44 39(sub) 61(all), aP(31, 0)   13.02   15.98   25.18  84.34  77.39  75.50 pr:   4944.68, r:    4944.68
UM TTTSOLUTION  7:  45 46(sub) 60(all), mC(27, 2)   19.62    7.99   23.51  89.66 125.17  89.30 pr:   1505.17, r:    3010.34
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTTSOLUTION  1:  46 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  47 54(sub) 65(all), aP(31, 0)    6.65   10.57   15.60  73.24  78.40  75.05 pr:   1004.69, r:    1004.69
UM TTTSOLUTION  3:  48 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  4:  49 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  50 49(sub) 61(all), aP(44, 0)    8.00   13.71   19.84 101.50 100.81 106.44 pr:   1976.44, r:    1976.44
UM TTTSOLUTION  6:  51 39(sub) 61(all), aP(31, 0)   13.02   15.98   25.18  84.34  77.39  75.50 pr:   4944.68, r:    4944.68
UM TTTSOLUTION  7:  52 46(sub) 60(all), mC(27, 2)   19.62    7.99   23.51  89.66 125.17  89.30 pr:   1505.17, r:    3010.34
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  53 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  54 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  3:  55 49(sub) 62(all), aP(31, 0)   13.79   17.47   23.53  75.95  81.78  89.19 pr:   5440.72, r:    5440.72
UM TTTSOLUTION  4:  56 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  57 54(sub) 61(all), aP(44, 0)   10.33   10.89   18.29  90.24  99.21  92.98 pr:   2027.76, r:    2027.76
UM TTTSOLUTION  6:  58 46(sub) 61(all), aP(31, 0)   13.62   17.93   23.50  75.50  80.16  87.31 pr:   5475.13, r:    5475.13
UM TTTSOLUTION  7:  59 46(sub) 60(all), mC(27, 2)   19.62    7.99   23.51  89.66 125.17  89.30 pr:   1505.17, r:    3010.34
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTTSOLUTION  1:  60 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  61 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  3:  62 49(sub) 62(all), aP(31, 0)   13.79   17.47   23.53  75.95  81.78  89.19 pr:   5440.72, r:    5440.72
UM TTTSOLUTION  4:  63 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  64 54(sub) 61(all), aP(44, 0)   10.33   10.89   18.29  90.24  99.21  92.98 pr:   2027.76, r:    2027.76
UM TTTSOLUTION  6:  65 51(sub) 61(all), aP(31, 0)   12.92   15.51   16.01  73.34  75.54  79.47 pr:   2954.27, r:    2954.27
UM TTTSOLUTION  7:  66 46(sub) 61(all), aP(31, 0)   13.62   17.93   23.50  75.50  80.16  87.31 pr:   5475.13, r:    5475.13
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  67 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  68 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  3:  69 49(sub) 62(all), aP(31, 0)   13.79   17.47   23.53  75.95  81.78  89.19 pr:   5440.72, r:    5440.72
UM TTTSOLUTION  4:  70 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  71 54(sub) 61(all), aP(44, 0)   10.33   10.89   18.29  90.24  99.21  92.98 pr:   2027.76, r:    2027.76
UM TTTSOLUTION  6:  72 51(sub) 61(all), aP(31, 0)   12.92   15.51   16.01  73.34  75.54  79.47 pr:   2954.27, r:    2954.27
UM TTTSOLUTION  7:  73 46(sub) 61(all), aP(31, 0)   13.62   17.93   23.50  75.50  80.16  87.31 pr:   5475.13, r:    5475.13
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTTSOLUTION  1:  74 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  75 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  3:  76 49(sub) 62(all), aP(31, 0)   13.79   17.47   23.53  75.95  81.78  89.19 pr:   5440.72, r:    5440.72
UM TTTSOLUTION  4:  77 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  5:  78 54(sub) 61(all), aP(44, 0)   10.33   10.89   18.29  90.24  99.21  92.98 pr:   2027.76, r:    2027.76
UM TTTSOLUTION  6:  79 51(sub) 61(all), aP(31, 0)   12.92   15.51   16.01  73.34  75.54  79.47 pr:   2954.27, r:    2954.27
UM TTTSOLUTION  7:  80 46(sub) 61(all), aP(31, 0)   13.62   17.93   23.50  75.50  80.16  87.31 pr:   5475.13, r:    5475.13
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  81 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  82 51(sub) 63(all), mP(33, 1)    6.65    7.88   18.80  89.52  93.65  90.38 pr:    982.28, r:     982.28
UM TTTSOLUTION  3:  83 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  4:  84 51(sub) 62(all), aP(44, 0)    6.54   15.90   18.88  91.43  94.62  90.51 pr:   1955.83, r:    1955.83
UM TTTSOLUTION  5:  85 49(sub) 62(all), aP(31, 0)   13.79   17.47   23.53  75.95  81.78  89.19 pr:   5440.72, r:    5440.72
UM TTTSOLUTION  6:  86 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  7:  87 51(sub) 61(all), aP(31, 0)   12.92   15.51   16.01  73.34  75.54  79.47 pr:   2954.27, r:    2954.27
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
UM TTTSOLUTION  1:  88 48(sub) 63(all), mI(41, 2)    6.53    8.07   18.84  89.02  93.73  90.92 pr:    494.90, r:     989.80
UM TTTSOLUTION  2:  89 51(sub) 63(all), mP(33, 1)    6.65    7.88   18.80  89.52  93.65  90.38 pr:    982.28, r:     982.28
UM TTTSOLUTION  3:  90 49(sub) 63(all), aP(31, 0)    6.32    8.60   10.36  68.96  77.19  87.14 pr:    512.39, r:     512.39
UM TTTSOLUTION  4:  91 49(sub) 62(all), aP(31, 0)   13.79   17.47   23.53  75.95  81.78  89.19 pr:   5440.72, r:    5440.72
UM TTTSOLUTION  5:  92 47(sub) 61(all), aP(44, 0)    4.51   10.29   17.24 105.44  91.72  97.28 pr:    762.58, r:     762.58
UM TTTSOLUTION  6:  93 51(sub) 61(all), aP(31, 0)   12.92   15.51   16.01  73.34  75.54  79.47 pr:   2954.27, r:    2954.27
UM TTTSOLUTION  7:  94 47(sub) 60(all), aP(44, 0)    6.56   18.97   29.37 105.78  94.76  95.72 pr:   3478.40, r:    3478.40
Peak table: 166(sub) 166(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.53     8.07    18.84    89.02    93.73    90.92 prim:    494.90, red:     989.80
Make subset: 0.00001
Make T-vectors: 0.01374
Make unit cell: 0.23183
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 166 (total:166,skipped:0) (7.83%)
   UB - matrix:
       0.000546    0.003361   -0.001082   (  0.000057    0.000039    0.000003 )
      -0.003536    0.000121   -0.000546   (  0.000055    0.000038    0.000003 )
      -0.001782    0.000114    0.002380   (  0.000019    0.000013    0.000001 )
   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:
       6.53(9)  8.07(8) 10.52(5)       
      68.1(6)  75.1(7)  89.1(10) 
      V = 495(9) 
UB fit with 13 obs out of 166 (total:166,skipped:0) (7.83%)
   UB - matrix:
       0.000546    0.003361   -0.001082   (  0.000057    0.000039    0.000003 )
      -0.003536    0.000121   -0.000546   (  0.000055    0.000038    0.000003 )
      -0.001782    0.000114    0.002380   (  0.000019    0.000013    0.000001 )
   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:
       6.53(9)  8.07(8) 10.52(5)       
      68.1(6)  75.1(7)  89.1(10) 
      V = 495(9) 
UB fit with 13 obs out of 166 (total:166,skipped:0) (7.83%)
   UB - matrix:
       0.000546    0.003361   -0.001082   (  0.000057    0.000039    0.000003 )
      -0.003536    0.000121   -0.000546   (  0.000055    0.000038    0.000003 )
      -0.001782    0.000114    0.002380   (  0.000019    0.000013    0.000001 )
   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:
       6.53(9)  8.07(8) 10.52(5)       
      68.1(6)  75.1(7)  89.1(10) 
      V = 495(9) 
Primitive unit cell refinement
UB fit with 13 obs out of 166 (total:166,skipped:0) (7.83%)
   UB - matrix:
       0.000546    0.003361   -0.001082   (  0.000057    0.000039    0.000003 )
      -0.003536    0.000121   -0.000546   (  0.000055    0.000038    0.000003 )
      -0.001782    0.000114    0.002380   (  0.000019    0.000013    0.000001 )
   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:
       6.53(9)  8.07(8) 10.52(5)       
      68.1(6)  75.1(7)  89.1(10) 
      V = 495(9) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.001090    0.001911    0.000316   (  0.000168    0.000137    0.000042 )
       0.003370    0.000195    0.000357   (  0.000225    0.000183    0.000056 )
       0.001470    0.000576   -0.001411   (  0.000229    0.000186    0.000057 )
   M - matrix:
       0.000015    0.000004   -0.000001   (  0.000002    0.000001    0.000000 )
       0.000004    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001090    0.001911    0.000316   (  0.000168    0.000137    0.000042 )
       0.003370    0.000195    0.000357   (  0.000225    0.000183    0.000056 )
       0.001470    0.000576   -0.001411   (  0.000229    0.000186    0.000057 )
   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 19 obs out of 166 (total:166,skipped:0) (11.45%)
    unit cell:
       7.4(5) 14(1)  16.9(8)       
      90(6)   85(5) 118(8)   
      V = 1568(170) 
    unit cell:
       7.86(13)  9.13(11) 21.89(2)       
      90.0      93.3(4)   90.0     
      V = 1568(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:31 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:31 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: 552 peaks in the peak location table
552 peak locations are merged to 174 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 174 unindexed peaks to the CrysAlis peak table (174 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
500 peak differences on 57 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737631!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 500(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 500(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.17684
Make unit cell: 0.08608
Primitive unit cell refinement
UB fit with 56 obs out of 500 (total:500,skipped:0) (11.20%)
   UB - matrix:
       0.000546    0.003361   -0.001082   (  0.000168    0.000137    0.000042 )
      -0.003536    0.000121   -0.000546   (  0.000225    0.000183    0.000056 )
      -0.001782    0.000114    0.002380   (  0.000229    0.000186    0.000057 )
   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:
       6.66(13)  7.90(12) 10.60(10)       
      68(1)     74(1)     90(1)     
      V = 492(13) 
   No constraint
   UB - matrix:
      -0.000166    0.002920    0.000548   (  0.000053    0.000036    0.000002 )
       0.003693   -0.000082    0.000278   (  0.000051    0.000035    0.000002 )
       0.000624    0.001281   -0.001192   (  0.000019    0.000013    0.000001 )
   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:
      -0.000166    0.002920    0.000548   (  0.000053    0.000036    0.000002 )
       0.003693   -0.000082    0.000278   (  0.000051    0.000035    0.000002 )
       0.000624    0.001281   -0.001192   (  0.000019    0.000013    0.000001 )
   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 48 obs out of 500 (total:500,skipped:0) (9.60%)
    unit cell:
       6.70(9)  7.87(7) 18.73(7)       
      90.7(5)  92.2(6)  90.0(9)  
      V = 987(17) 
    unit cell:
       6.74(8)  7.82(7) 18.759(15)       
      90.0     93.3(3)  90.0       
      V = 987(15) 
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 1726737632!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  2:   2 53(sub) 60(all), aP(31, 0)   10.32   18.79   30.61  87.66  81.77  88.35 pr:   5869.44, r:    5869.44
UM TTTSOLUTION  3:   3 45(sub) 49(all), aP(44, 0)   18.79   20.63   30.82 101.95  92.03  91.56 pr:  11674.75, r:   11674.75
Peak table: 174(sub) 174(all)
Best cell:    50 indexed, Niggli mP(35, 1):    14.67    10.42    19.20    90.69    98.85    89.76 prim:   2901.71, red:    2901.71
UM TTTSOLUTION  1:   4 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:   5 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:   6 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:   7 50(sub) 65(all), aP(31, 0)   10.33   10.37   10.61  62.03  83.42  79.68 pr:    987.51, r:     987.51
UM TTTSOLUTION  5:   8 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  6:   9 53(sub) 60(all), aP(31, 0)   10.32   18.79   30.61  87.66  81.77  88.35 pr:   5869.44, r:    5869.44
UM TTTSOLUTION  7:  10 53(sub) 56(all), aP(31, 0)   15.53   15.55   21.43  86.87  84.23  74.18 pr:   4953.23, r:    4953.23
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTTSOLUTION  1:  11 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  12 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:  13 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:  14 50(sub) 65(all), aP(31, 0)   10.33   10.37   10.61  62.03  83.42  79.68 pr:    987.51, r:     987.51
UM TTTSOLUTION  5:  15 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  6:  16 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  7:  17 53(sub) 60(all), aP(31, 0)   10.32   18.79   30.61  87.66  81.77  88.35 pr:   5869.44, r:    5869.44
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTTSOLUTION  1:  18 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  19 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:  20 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:  21 50(sub) 65(all), aP(31, 0)   10.33   10.37   10.61  62.03  83.42  79.68 pr:    987.51, r:     987.51
UM TTTSOLUTION  5:  22 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  6:  23 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  7:  24 53(sub) 60(all), aP(31, 0)   10.32   18.79   30.61  87.66  81.77  88.35 pr:   5869.44, r:    5869.44
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTTSOLUTION  1:  25 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  26 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:  27 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:  28 50(sub) 65(all), aP(31, 0)   10.33   10.37   10.61  62.03  83.42  79.68 pr:    987.51, r:     987.51
UM TTTSOLUTION  5:  29 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  6:  30 50(sub) 64(all), aP(44, 0)   13.73   14.49   17.67  91.66  91.70  96.29 pr:   3490.12, r:    3490.12
UM TTTSOLUTION  7:  31 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  33 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:  34 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:  35 50(sub) 65(all), aP(31, 0)   10.33   10.37   10.61  62.03  83.42  79.68 pr:    987.51, r:     987.51
UM TTTSOLUTION  5:  36 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  6:  37 50(sub) 64(all), aP(44, 0)   13.73   14.49   17.67  91.66  91.70  96.29 pr:   3490.12, r:    3490.12
UM TTTSOLUTION  7:  38 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTTSOLUTION  1:  39 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  40 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:  41 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:  42 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  5:  43 50(sub) 64(all), aP(44, 0)   13.73   14.49   17.67  91.66  91.70  96.29 pr:   3490.12, r:    3490.12
UM TTTSOLUTION  6:  44 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  7:  45 52(sub) 61(all), mC(39, 2)   19.66    7.94   13.32  90.53 107.34  89.61 pr:    992.51, r:    1985.03
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  47 52(sub) 66(all), aP(31, 0)   10.30   10.99   13.92  77.19  78.69  85.90 pr:   1506.56, r:    1506.56
UM TTTSOLUTION  3:  48 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  4:  49 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  5:  50 50(sub) 64(all), aP(44, 0)   13.73   14.49   17.67  91.66  91.70  96.29 pr:   3490.12, r:    3490.12
UM TTTSOLUTION  6:  51 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  7:  52 52(sub) 61(all), mC(39, 2)   19.66    7.94   13.32  90.53 107.34  89.61 pr:    992.51, r:    1985.03
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTTSOLUTION  1:  53 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  54 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  3:  55 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  4:  56 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  5:  57 56(sub) 62(all), aP(31, 0)    6.91   15.29   34.87  86.72  84.35  79.93 pr:   3603.92, r:    3603.92
UM TTTSOLUTION  6:  58 52(sub) 61(all), mC(39, 2)   19.66    7.94   13.32  90.53 107.34  89.61 pr:    992.51, r:    1985.03
UM TTTSOLUTION  7:  59 51(sub) 50(all), aP(31, 0)   14.62   19.47   21.01  65.62  74.89  69.03 pr:   5040.82, r:    5040.82
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  60 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  61 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  3:  62 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  4:  63 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  5:  64 56(sub) 62(all), aP(31, 0)    6.91   15.29   34.87  86.72  84.35  79.93 pr:   3603.92, r:    3603.92
UM TTTSOLUTION  6:  65 52(sub) 61(all), mC(39, 2)   19.66    7.94   13.32  90.53 107.34  89.61 pr:    992.51, r:    1985.03
UM TTTSOLUTION  7:  66 51(sub) 50(all), aP(31, 0)   14.62   19.47   21.01  65.62  74.89  69.03 pr:   5040.82, r:    5040.82
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
UM TTTSOLUTION  1:  67 49(sub) 66(all), mI(43, 2)    5.92   18.70    9.12  89.88  95.10  89.70 pr:    502.37, r:    1004.73
UM TTTSOLUTION  2:  68 52(sub) 66(all), aP(44, 0)   14.20   14.49   15.21 109.87 115.75  98.73 pr:   2481.31, r:    2481.31
UM TTTSOLUTION  3:  69 53(sub) 64(all), mP(35, 1)   13.25    7.93   18.77  90.16  92.57  90.06 pr:   1970.17, r:    1970.17
UM TTTSOLUTION  4:  70 50(sub) 62(all), mP(35, 1)   14.67   10.42   19.20  90.69  98.85  89.76 pr:   2901.71, r:    2901.71
UM TTTSOLUTION  5:  71 56(sub) 62(all), aP(31, 0)    6.91   15.29   34.87  86.72  84.35  79.93 pr:   3603.92, r:    3603.92
UM TTTSOLUTION  6:  72 52(sub) 61(all), mC(39, 2)   19.66    7.94   13.32  90.53 107.34  89.61 pr:    992.51, r:    1985.03
UM TTTSOLUTION  7:  73 51(sub) 50(all), aP(31, 0)   14.62   19.47   21.01  65.62  74.89  69.03 pr:   5040.82, r:    5040.82
Peak table: 174(sub) 174(all)
Best cell:    49 indexed, Niggli mI(43, 2):     5.92    18.70     9.12    89.88    95.10    89.70 prim:    502.37, red:    1004.73
Make subset: 0.00001
Make T-vectors: 0.01006
Make unit cell: 0.15971
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 174 (total:174,skipped:0) (7.47%)
   UB - matrix:
       0.000047   -0.002024    0.001046   (  0.000053    0.000036    0.000002 )
      -0.003829    0.000575    0.000528   (  0.000051    0.000035    0.000002 )
      -0.002283   -0.002235   -0.002416   (  0.000019    0.000013    0.000001 )
   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:
        5.92(7)   9.12(10) 10.68(9)       
      113.6(9)  103.6(9)   95.1(9)  
      V = 502(9) 
UB fit with 13 obs out of 174 (total:174,skipped:0) (7.47%)
   UB - matrix:
       0.000047   -0.002024    0.001046   (  0.000053    0.000036    0.000002 )
      -0.003829    0.000575    0.000528   (  0.000051    0.000035    0.000002 )
      -0.002283   -0.002235   -0.002416   (  0.000019    0.000013    0.000001 )
   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:
        5.92(7)   9.12(10) 10.68(9)       
      113.6(9)  103.6(9)   95.1(9)  
      V = 502(9) 
UB fit with 13 obs out of 174 (total:174,skipped:0) (7.47%)
   UB - matrix:
       0.000047   -0.002024    0.001046   (  0.000053    0.000036    0.000002 )
      -0.003829    0.000575    0.000528   (  0.000051    0.000035    0.000002 )
      -0.002283   -0.002235   -0.002416   (  0.000019    0.000013    0.000001 )
   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:
        5.92(7)   9.12(10) 10.68(9)       
      113.6(9)  103.6(9)   95.1(9)  
      V = 502(9) 
Primitive unit cell refinement
UB fit with 13 obs out of 174 (total:174,skipped:0) (7.47%)
   UB - matrix:
       0.000047   -0.002024    0.001046   (  0.000053    0.000036    0.000002 )
      -0.003829    0.000575    0.000528   (  0.000051    0.000035    0.000002 )
      -0.002283   -0.002235   -0.002416   (  0.000019    0.000013    0.000001 )
   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:
        5.92(7)   9.12(10) 10.68(9)       
      113.6(9)  103.6(9)   95.1(9)  
      V = 502(9) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.000477   -0.000523    0.002547   (  0.000053    0.000036    0.000002 )
       0.004093   -0.000264   -0.000311   (  0.000051    0.000035    0.000002 )
       0.001075    0.001208    0.001027   (  0.000019    0.000013    0.000001 )
   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:
       0.000477   -0.000523    0.002547   (  0.000053    0.000036    0.000002 )
       0.004093   -0.000264   -0.000311   (  0.000051    0.000035    0.000002 )
       0.001075    0.001208    0.001027   (  0.000019    0.000013    0.000001 )
   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 14 obs out of 174 (total:174,skipped:0) (8.05%)
    unit cell:
       5.92(8) 18.7(2)  9.12(11)       
      90(1)    95(1)   90(1)     
      V = 1005(19) 
    unit cell:
       6.78(8)  7.87(7) 18.872(15)       
      90.0     93.3(3)  90.0       
      V = 1005(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:32 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:32 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: 587 peaks in the peak location table
587 peak locations are merged to 181 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 181 unindexed peaks to the CrysAlis peak table (181 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
515 peak differences on 60 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737632!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 515(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 515(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00381
Make T-vectors: 0.65974
Make unit cell: 0.28345
Primitive unit cell refinement
UB fit with 34 obs out of 515 (total:515,skipped:0) (6.60%)
   UB - matrix:
       0.000047   -0.002024    0.001046   (  0.000053    0.000036    0.000002 )
      -0.003829    0.000575    0.000528   (  0.000051    0.000035    0.000002 )
      -0.002283   -0.002235   -0.002416   (  0.000019    0.000013    0.000001 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.42(13)   8.32(12) 10.62(14)       
      113(1)     104(1)     93(1)     
      V = 501(13) 
   No constraint
   UB - matrix:
      -0.000060   -0.000544    0.002850   (  0.000081    0.000003    0.000051 )
       0.003690   -0.000279   -0.000078   (  0.000085    0.000004    0.000053 )
       0.000649    0.001194    0.001275   (  0.000066    0.000003    0.000042 )
   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:
      -0.000060   -0.000544    0.002850   (  0.000081    0.000003    0.000051 )
       0.003690   -0.000279   -0.000078   (  0.000085    0.000004    0.000053 )
       0.000649    0.001194    0.001275   (  0.000066    0.000003    0.000042 )
   M - matrix:
       0.000023   -0.000000   -0.000006   (  0.000016    0.000001    0.000010 )
      -0.000000    0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006   -0.000000    0.000014   (  0.000010    0.000000    0.000006 )
UB fit with 47 obs out of 515 (total:515,skipped:0) (9.13%)
    unit cell:
       6.71(15) 18.74(16)  8.04(11)       
      90.0(9)   92(1)     87(1)     
      V = 1009(20) 
    unit cell:
       6(3) 21.13(17)  8(3)       
      88(6) 71(50)    89(8) 
      V = 1009(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 1726737633!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:   2 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:   3 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:   4 50(sub) 65(all), aP(31, 0)   10.33   10.58   15.58  88.51  81.89  62.54 pr:   1494.18, r:    1494.18
UM TTTSOLUTION  5:   5 52(sub) 65(all), aP(44, 0)   10.57   15.63   22.34 109.06  90.37  91.84 pr:   3486.41, r:    3486.41
UM TTTSOLUTION  6:   6 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
UM TTTSOLUTION  7:   7 48(sub) 60(all), aP(44, 0)   10.57   22.66   47.77  90.96  92.57  91.48 pr:  11426.97, r:   11426.97
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTTSOLUTION  1:   8 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:   9 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  10 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  11 52(sub) 65(all), aP(44, 0)   10.57   15.63   22.34 109.06  90.37  91.84 pr:   3486.41, r:    3486.41
UM TTTSOLUTION  5:  12 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  6:  13 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  7:  14 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTTSOLUTION  1:  15 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  16 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  17 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  18 52(sub) 65(all), aP(44, 0)   10.57   15.63   22.34 109.06  90.37  91.84 pr:   3486.41, r:    3486.41
UM TTTSOLUTION  5:  19 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  6:  20 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  7:  21 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTTSOLUTION  1:  22 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  23 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  24 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  25 52(sub) 65(all), aP(44, 0)   10.57   15.63   22.34 109.06  90.37  91.84 pr:   3486.41, r:    3486.41
UM TTTSOLUTION  5:  26 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  6:  27 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  7:  28 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  30 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  31 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  32 52(sub) 65(all), aP(44, 0)   10.57   15.63   22.34 109.06  90.37  91.84 pr:   3486.41, r:    3486.41
UM TTTSOLUTION  5:  33 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  6:  34 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  7:  35 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTTSOLUTION  1:  36 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  37 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  38 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  39 52(sub) 65(all), aP(44, 0)   10.57   15.63   22.34 109.06  90.37  91.84 pr:   3486.41, r:    3486.41
UM TTTSOLUTION  5:  40 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  6:  41 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  7:  42 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  44 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  45 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  46 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  5:  47 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  6:  48 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
UM TTTSOLUTION  7:  49 47(sub) 54(all), aP(44, 0)   11.37   13.38   17.84  92.34 105.82 103.27 pr:   2525.39, r:    2525.39
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTTSOLUTION  1:  50 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  51 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  52 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  53 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  5:  54 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  6:  55 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
UM TTTSOLUTION  7:  56 47(sub) 54(all), aP(44, 0)   11.37   13.38   17.84  92.34 105.82 103.27 pr:   2525.39, r:    2525.39
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  58 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  59 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  60 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  5:  61 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  6:  62 53(sub) 63(all), mC(39, 2)   19.57    7.99   19.84  89.61 106.45  89.68 pr:   1486.53, r:    2973.05
UM TTTSOLUTION  7:  63 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
UM TTTSOLUTION  1:  64 57(sub) 68(all), mI(41, 2)    6.54    8.00   18.79  89.65  93.09  90.11 pr:    490.43, r:     980.87
UM TTTSOLUTION  2:  65 52(sub) 66(all), mP(35, 1)   13.05    8.01   18.82  89.27  93.48  90.23 pr:   1961.96, r:    1961.96
UM TTTSOLUTION  3:  66 49(sub) 65(all), mC(39, 2)   19.52    8.09   12.91  89.56 105.79  89.32 pr:    980.79, r:    1961.59
UM TTTSOLUTION  4:  67 45(sub) 65(all), aP(44, 0)   15.19   17.84   18.85 118.24  92.79  94.54 pr:   4465.01, r:    4465.01
UM TTTSOLUTION  5:  68 41(sub) 65(all), aP(44, 0)   14.01   24.28   24.80 106.13 101.99 105.57 pr:   7434.53, r:    7434.53
UM TTTSOLUTION  6:  69 53(sub) 63(all), mC(39, 2)   19.57    7.99   19.84  89.61 106.45  89.68 pr:   1486.53, r:    2973.05
UM TTTSOLUTION  7:  70 54(sub) 61(all), aP(31, 0)   15.29   18.75   21.57  88.39  81.42  87.72 pr:   6105.82, r:    6105.82
Peak table: 181(sub) 181(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.54     8.00    18.79    89.65    93.09    90.11 prim:    490.43, red:     980.87
Make subset: 0.00001
Make T-vectors: 0.00904
Make unit cell: 0.13328
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 181 (total:181,skipped:0) (7.18%)
   UB - matrix:
       0.000613    0.003400   -0.001089   (  0.000081    0.000003    0.000051 )
      -0.003523    0.000123   -0.000548   (  0.000085    0.000004    0.000053 )
      -0.001801    0.000100    0.002382   (  0.000066    0.000003    0.000042 )
   M - matrix:
       0.000013   -0.000002    0.000001   (  0.000000    0.000001    0.000001 )
      -0.000002    0.000053   -0.000026   (  0.000001    0.000005    0.000002 )
       0.000001   -0.000026    0.000017   (  0.000001    0.000002    0.000002 )
    unit cell:
       7.0(7)  7.3(10) 13(2)        
      28(30)  87(10)   85(10) 
      V = 315(50) 
UB fit with 13 obs out of 181 (total:181,skipped:0) (7.18%)
   UB - matrix:
       0.000366    0.007022   -0.003888   (  0.000049    0.000332    0.000251 )
      -0.003202    0.000548   -0.001048   (  0.000057    0.000388    0.000293 )
      -0.001579    0.001905    0.000775   (  0.000050    0.000341    0.000257 )
   M - matrix:
       0.000013   -0.000002    0.000001   (  0.000000    0.000001    0.000001 )
      -0.000002    0.000053   -0.000026   (  0.000001    0.000005    0.000002 )
       0.000001   -0.000026    0.000017   (  0.000001    0.000002    0.000002 )
    unit cell:
       7.0(7)  7.3(10) 13(2)        
      28(30)  87(10)   85(10) 
      V = 315(50) 
UB fit with 17 obs out of 181 (total:181,skipped:0) (9.39%)
   UB - matrix:
       0.000366    0.007022   -0.003888   (  0.000049    0.000332    0.000251 )
      -0.003202    0.000548   -0.001048   (  0.000057    0.000388    0.000293 )
      -0.001579    0.001905    0.000775   (  0.000050    0.000341    0.000257 )
   M - matrix:
       0.000013   -0.000004    0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000060   -0.000031   (  0.000000    0.000002    0.000001 )
       0.000002   -0.000031    0.000020   (  0.000000    0.000001    0.000001 )
    unit cell:
       7.0(2)  7.5(4) 12.9(6)       
      26(12)  89(3)   86(3)   
      V = 294(18) 
Primitive unit cell refinement
UB fit with 13 obs out of 181 (total:181,skipped:0) (7.18%)
   UB - matrix:
       0.000613    0.003400   -0.001089   (  0.000049    0.000332    0.000251 )
      -0.003523    0.000123   -0.000548   (  0.000057    0.000388    0.000293 )
      -0.001801    0.000100    0.002382   (  0.000050    0.000341    0.000257 )
   M - matrix:
       0.000013   -0.000002    0.000001   (  0.000000    0.000001    0.000001 )
      -0.000002    0.000053   -0.000026   (  0.000001    0.000005    0.000002 )
       0.000001   -0.000026    0.000017   (  0.000001    0.000002    0.000002 )
    unit cell:
       7.0(7)  7.3(10) 13(2)        
      28(30)  87(10)   85(10) 
      V = 315(50) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000081    0.003113    0.000913   (  0.000014    0.000058    0.000080 )
       0.003745    0.000206    0.000840   (  0.000026    0.000110    0.000153 )
       0.000592    0.001533   -0.000838   (  0.000008    0.000036    0.000049 )
   M - matrix:
       0.000014    0.000001    0.000003   (  0.000000    0.000000    0.000001 )
       0.000001    0.000012    0.000002   (  0.000000    0.000000    0.000000 )
       0.000003    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000081    0.003113    0.000913   (  0.000014    0.000058    0.000080 )
       0.003745    0.000206    0.000840   (  0.000026    0.000110    0.000153 )
       0.000592    0.001533   -0.000838   (  0.000008    0.000036    0.000049 )
   M - matrix:
       0.000023   -0.000000   -0.000006   (  0.000016    0.000001    0.000010 )
      -0.000000    0.000002   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006   -0.000000    0.000014   (  0.000010    0.000000    0.000006 )
UB fit with 20 obs out of 181 (total:181,skipped:0) (11.05%)
    unit cell:
        7.4(4)   7.7(3) 19.9(8)       
      109(4)   116(6)   87(4)   
      V = 955(40) 
    unit cell:
       6(3) 20.74(16)  8(3)       
      88(6) 71(50)    89(7) 
      V = 955(500) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:34 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: 635 peaks in the peak location table
635 peak locations are merged to 191 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 191 unindexed peaks to the CrysAlis peak table (191 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
517 peak differences on 66 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737634!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 517(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 517(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00393
Make T-vectors: 0.64764
Make unit cell: 0.29389
Primitive unit cell refinement
UB fit with 55 obs out of 517 (total:517,skipped:0) (10.64%)
   UB - matrix:
       0.000613    0.003400   -0.001089   (  0.000014    0.000058    0.000080 )
      -0.003523    0.000123   -0.000548   (  0.000026    0.000110    0.000153 )
      -0.001801    0.000100    0.002382   (  0.000008    0.000036    0.000049 )
   M - matrix:
       0.000015    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:
       6.72(10)  7.94(10) 10.56(8)       
      67.9(9)   74.2(10)  89(1)    
      V = 500(11) 
   No constraint
   UB - matrix:
      -0.000106    0.002876    0.000546   (  0.000044    0.000031    0.000002 )
       0.003722   -0.000104    0.000278   (  0.000042    0.000030    0.000002 )
       0.000588    0.001306   -0.001191   (  0.000016    0.000011    0.000001 )
   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:
      -0.000106    0.002876    0.000546   (  0.000044    0.000031    0.000002 )
       0.003722   -0.000104    0.000278   (  0.000042    0.000030    0.000002 )
       0.000588    0.001306   -0.001191   (  0.000016    0.000011    0.000001 )
   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 49 obs out of 517 (total:517,skipped:0) (9.48%)
    unit cell:
       6.67(7)  7.94(6) 18.77(6)       
      89.8(4)  93.2(5)  90.4(7)  
      V = 992(14) 
    unit cell:
       6.69(8)  7.90(7) 18.821(15)       
      90.0     93.3(3)  90.0       
      V = 992(15) 
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 1726737635!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 52(sub) 68(all), aP(31, 0)    8.89   11.85   19.40  81.90  82.42  88.65 pr:   2004.51, r:    2004.51
UM TTTSOLUTION  2:   2 60(sub) 69(all), aP(44, 0)   10.61   21.35   22.64  93.60  91.39  98.77 pr:   5058.38, r:    5058.38
UM TTTSOLUTION  3:   3 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
UM TTTSOLUTION  4:   4 54(sub) 58(all), aP(44, 0)   16.36   18.47   37.59  97.15  97.99 102.69 pr:  10830.36, r:   10830.36
UM TTTSOLUTION  5:   5 54(sub) 54(all), aP(31, 0)   16.38   18.40   24.73  81.15  72.97  77.23 pr:   6918.11, r:    6918.11
UM TTTSOLUTION  6:   6 55(sub) 52(all), aP(31, 0)   10.67   21.08   27.66  77.71  82.14  79.33 pr:   5942.67, r:    5942.67
Peak table: 191(sub) 191(all)
Best cell:    52 indexed, Niggli aP(31, 0):     8.89    11.85    19.40    81.90    82.42    88.65 prim:   2004.51, red:    2004.51
UM TTTSOLUTION  1:   7 59(sub) 71(all), aP(44, 0)    8.02   10.57   13.32 104.80  91.18 112.30 pr:   1002.03, r:    1002.03
UM TTTSOLUTION  2:   8 58(sub) 71(all), aP(31, 0)   10.32   10.56   14.63  74.04  75.87  83.32 pr:   1484.11, r:    1484.11
UM TTTSOLUTION  3:   9 53(sub) 71(all), aP(44, 0)   10.62   15.72   19.54 103.46 103.39  99.39 pr:   3005.81, r:    3005.81
UM TTTSOLUTION  4:  10 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
UM TTTSOLUTION  5:  11 60(sub) 69(all), aP(44, 0)   10.61   21.35   22.64  93.60  91.39  98.77 pr:   5058.38, r:    5058.38
UM TTTSOLUTION  6:  12 52(sub) 68(all), aP(31, 0)    8.89   11.85   19.40  81.90  82.42  88.65 pr:   2004.51, r:    2004.51
UM TTTSOLUTION  7:  13 54(sub) 58(all), aP(44, 0)   16.36   18.47   37.59  97.15  97.99 102.69 pr:  10830.36, r:   10830.36
Peak table: 191(sub) 191(all)
Best cell:    59 indexed, Niggli aP(44, 0):     8.02    10.57    13.32   104.80    91.18   112.30 prim:   1002.03, red:    1002.03
UM TTTSOLUTION  1:  14 54(sub) 72(all), aP(31, 0)    6.77    7.82   10.46  68.94  75.37  89.78 pr:    498.14, r:     498.14
UM TTTSOLUTION  2:  15 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  16 59(sub) 71(all), aP(44, 0)    8.02   10.57   13.32 104.80  91.18 112.30 pr:   1002.03, r:    1002.03
UM TTTSOLUTION  4:  17 58(sub) 71(all), aP(31, 0)   10.32   10.56   14.63  74.04  75.87  83.32 pr:   1484.11, r:    1484.11
UM TTTSOLUTION  5:  18 53(sub) 71(all), aP(44, 0)   10.62   15.72   19.54 103.46 103.39  99.39 pr:   3005.81, r:    3005.81
UM TTTSOLUTION  6:  19 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
UM TTTSOLUTION  7:  20 60(sub) 69(all), aP(44, 0)   10.61   21.35   22.64  93.60  91.39  98.77 pr:   5058.38, r:    5058.38
Peak table: 191(sub) 191(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.77     7.82    10.46    68.94    75.37    89.78 prim:    498.14, red:     498.14
UM TTTSOLUTION  1:  21 54(sub) 72(all), aP(31, 0)    6.77    7.82   10.46  68.94  75.37  89.78 pr:    498.14, r:     498.14
UM TTTSOLUTION  2:  22 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  23 59(sub) 71(all), aP(44, 0)    8.02   10.57   13.32 104.80  91.18 112.30 pr:   1002.03, r:    1002.03
UM TTTSOLUTION  4:  24 58(sub) 71(all), aP(31, 0)   10.32   10.56   14.63  74.04  75.87  83.32 pr:   1484.11, r:    1484.11
UM TTTSOLUTION  5:  25 54(sub) 71(all), aP(31, 0)   10.69   14.39   15.30  62.97  87.50  71.70 pr:   1977.45, r:    1977.45
UM TTTSOLUTION  6:  26 53(sub) 71(all), aP(44, 0)   10.62   15.72   19.54 103.46 103.39  99.39 pr:   3005.81, r:    3005.81
UM TTTSOLUTION  7:  27 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
Peak table: 191(sub) 191(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.77     7.82    10.46    68.94    75.37    89.78 prim:    498.14, red:     498.14
UM TTTSOLUTION  1:  28 54(sub) 72(all), aP(31, 0)    6.77    7.82   10.46  68.94  75.37  89.78 pr:    498.14, r:     498.14
UM TTTSOLUTION  2:  29 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  30 58(sub) 71(all), aP(31, 0)   10.32   10.56   14.63  74.04  75.87  83.32 pr:   1484.11, r:    1484.11
UM TTTSOLUTION  4:  31 54(sub) 71(all), aP(31, 0)   10.69   14.39   15.30  62.97  87.50  71.70 pr:   1977.45, r:    1977.45
UM TTTSOLUTION  5:  32 53(sub) 71(all), aP(44, 0)   10.62   15.72   19.54 103.46 103.39  99.39 pr:   3005.81, r:    3005.81
UM TTTSOLUTION  6:  33 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
UM TTTSOLUTION  7:  34 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
Peak table: 191(sub) 191(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.77     7.82    10.46    68.94    75.37    89.78 prim:    498.14, red:     498.14
UM TTTSOLUTION  1:  35 54(sub) 72(all), aP(31, 0)    6.77    7.82   10.46  68.94  75.37  89.78 pr:    498.14, r:     498.14
UM TTTSOLUTION  2:  36 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  37 58(sub) 71(all), aP(31, 0)   10.32   10.56   14.63  74.04  75.87  83.32 pr:   1484.11, r:    1484.11
UM TTTSOLUTION  4:  38 54(sub) 71(all), aP(31, 0)   10.69   14.39   15.30  62.97  87.50  71.70 pr:   1977.45, r:    1977.45
UM TTTSOLUTION  5:  39 53(sub) 71(all), aP(44, 0)   10.62   15.72   19.54 103.46 103.39  99.39 pr:   3005.81, r:    3005.81
UM TTTSOLUTION  6:  40 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
UM TTTSOLUTION  7:  41 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
Peak table: 191(sub) 191(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.77     7.82    10.46    68.94    75.37    89.78 prim:    498.14, red:     498.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  43 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  44 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  45 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  46 54(sub) 70(all), aP(44, 0)   12.83   16.50   20.35 111.71  93.62  91.78 pr:   3984.54, r:    3984.54
UM TTTSOLUTION  6:  47 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  7:  48 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTTSOLUTION  1:  49 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  50 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  51 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  52 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  53 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  54 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  55 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTTSOLUTION  1:  56 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  57 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  58 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  59 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  60 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  61 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  62 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTTSOLUTION  1:  63 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  64 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  65 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  66 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  67 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  68 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  69 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  70 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  71 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  72 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  73 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  74 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  75 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  76 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTTSOLUTION  1:  77 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  78 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  79 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  80 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  81 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  82 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  83 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  84 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  85 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  86 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  87 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  88 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  89 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  90 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
UM TTTSOLUTION  1:  91 56(sub) 72(all), mI(41, 2)    6.59    8.04   18.80  89.41  93.43  90.82 pr:    497.29, r:     994.57
UM TTTSOLUTION  2:  92 58(sub) 74(all), aP(44, 0)   10.58   15.56   22.42 109.27  90.87  91.11 pr:   3482.62, r:    3482.62
UM TTTSOLUTION  3:  93 58(sub) 72(all), mP(33, 1)    6.62    7.98   18.78  89.70  93.13  90.53 pr:    991.82, r:     991.82
UM TTTSOLUTION  4:  94 50(sub) 70(all), mP(33, 1)    6.85   15.72   18.71  90.90  92.02  90.54 pr:   2012.47, r:    2012.47
UM TTTSOLUTION  5:  95 54(sub) 69(all), mC(27, 2)   19.55    7.90   20.06  90.23 107.06  89.48 pr:   1480.40, r:    2960.79
UM TTTSOLUTION  6:  96 59(sub) 69(all), aP(44, 0)   10.59   21.14   22.69  93.97  91.56  97.80 pr:   5015.47, r:    5015.47
UM TTTSOLUTION  7:  97 54(sub) 68(all), aP(31, 0)   10.32   10.57   61.56  87.32  89.49  62.66 pr:   5956.31, r:    5956.31
Peak table: 191(sub) 191(all)
Best cell:    56 indexed, Niggli mI(41, 2):     6.59     8.04    18.80    89.41    93.43    90.82 prim:    497.29, red:     994.57
Make subset: 0.00002
Make T-vectors: 0.01469
Make unit cell: 0.23173
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 191 (total:191,skipped:0) (7.33%)
   UB - matrix:
       0.000587    0.003380   -0.001087   (  0.000044    0.000031    0.000002 )
      -0.003491    0.000146   -0.000552   (  0.000042    0.000030    0.000002 )
      -0.001789    0.000107    0.002381   (  0.000016    0.000011    0.000001 )
   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:
       6.59(7)  8.04(6) 10.55(4)       
      67.9(5)  74.6(5)  89.2(7)  
      V = 497(7) 
UB fit with 14 obs out of 191 (total:191,skipped:0) (7.33%)
   UB - matrix:
       0.000587    0.003380   -0.001087   (  0.000044    0.000031    0.000002 )
      -0.003491    0.000146   -0.000552   (  0.000042    0.000030    0.000002 )
      -0.001789    0.000107    0.002381   (  0.000016    0.000011    0.000001 )
   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:
       6.59(7)  8.04(6) 10.55(4)       
      67.9(5)  74.6(5)  89.2(7)  
      V = 497(7) 
UB fit with 14 obs out of 191 (total:191,skipped:0) (7.33%)
   UB - matrix:
       0.000587    0.003380   -0.001087   (  0.000044    0.000031    0.000002 )
      -0.003491    0.000146   -0.000552   (  0.000042    0.000030    0.000002 )
      -0.001789    0.000107    0.002381   (  0.000016    0.000011    0.000001 )
   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:
       6.59(7)  8.04(6) 10.55(4)       
      67.9(5)  74.6(5)  89.2(7)  
      V = 497(7) 
Primitive unit cell refinement
UB fit with 14 obs out of 191 (total:191,skipped:0) (7.33%)
   UB - matrix:
       0.000587    0.003380   -0.001087   (  0.000044    0.000031    0.000002 )
      -0.003491    0.000146   -0.000552   (  0.000042    0.000030    0.000002 )
      -0.001789    0.000107    0.002381   (  0.000016    0.000011    0.000001 )
   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:
       6.59(7)  8.04(6) 10.55(4)       
      67.9(5)  74.6(5)  89.2(7)  
      V = 497(7) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000043    0.002837    0.000544   (  0.000044    0.000031    0.000002 )
       0.003767   -0.000130    0.000276   (  0.000042    0.000030    0.000002 )
       0.000598    0.001298   -0.001191   (  0.000016    0.000011    0.000001 )
   M - matrix:
       0.000026    0.000016   -0.000004   ( 851.810417   343.947398   124.473501 )
       0.000016    0.000011   -0.000001   ( 343.947398   270.094430   62.236750 )
      -0.000004   -0.000001    0.000002   ( 124.473501   62.236750    0.000007 )
   Constraint
   UB - matrix:
      -0.000043    0.002837    0.000544   (  0.000044    0.000031    0.000002 )
       0.003767   -0.000130    0.000276   (  0.000042    0.000030    0.000002 )
       0.000598    0.001298   -0.001191   (  0.000016    0.000011    0.000001 )
   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 13 obs out of 191 (total:191,skipped:0) (6.81%)
    unit cell:
       6.59(7)  8.04(6) 18.80(6)       
      89.4(4)  93.4(5)  90.8(7)  
      V = 995(14) 
    unit cell:
       6.69(8)  7.90(7) 18.835(15)       
      90.0     93.3(3)  90.0       
      V = 995(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:35 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:35 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: 682 peaks in the peak location table
682 peak locations are merged to 210 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 210 unindexed peaks to the CrysAlis peak table (210 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
195 peak differences on 72 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737635!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.08121
Make unit cell: 0.03976
Primitive unit cell refinement
UB fit with 27 obs out of 195 (total:195,skipped:0) (13.85%)
   UB - matrix:
       0.000587    0.003380   -0.001087   (  0.000044    0.000031    0.000002 )
      -0.003491    0.000146   -0.000552   (  0.000042    0.000030    0.000002 )
      -0.001789    0.000107    0.002381   (  0.000016    0.000011    0.000001 )
   M - matrix:
       0.000015    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:
       6.69(9)  7.88(11) 10.54(9)       
      68(1)    74.3(10)  90(1)    
      V = 493(11) 
   No constraint
   UB - matrix:
      -0.000047    0.002845    0.000545   (  0.000052    0.000037    0.000003 )
       0.003650   -0.000061    0.000283   (  0.000058    0.000041    0.000003 )
       0.000570    0.001320   -0.001190   (  0.000018    0.000013    0.000001 )
   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:
      -0.000047    0.002845    0.000545   (  0.000052    0.000037    0.000003 )
       0.003650   -0.000061    0.000283   (  0.000058    0.000041    0.000003 )
       0.000570    0.001320   -0.001190   (  0.000018    0.000013    0.000001 )
   M - matrix:
       0.000018   -0.000003    0.000000   (  0.000002    0.000001    0.000000 )
      -0.000003    0.000012    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 195 (total:195,skipped:0) (14.36%)
    unit cell:
       6.81(10)  8.01(7) 18.79(7)       
      89.4(5)   93.8(6)  92.0(10) 
      V = 1022(19) 
    unit cell:
       6.5(4)  7.9(4) 20.31(4)       
      91(1)   93(1)   78(6)    
      V = 1022(70) 
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 1726737636!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 63(sub) 77(all), aP(31, 0)    6.53   10.85   15.14  75.77  81.13  79.66 pr:   1015.64, r:    1015.64
UM TTTSOLUTION  2:   2 55(sub) 73(all), aP(44, 0)    6.48   18.90   29.87 106.23  95.80  94.36 pr:   3470.83, r:    3470.83
UM TTTSOLUTION  3:   3 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  4:   4 60(sub) 66(all), aP(31, 0)   18.78   22.69   29.03  81.02  77.25  82.78 pr:  11863.84, r:   11863.84
UM TTTSOLUTION  5:   5 55(sub) 65(all), aP(44, 0)   15.65   15.86   18.52 104.48 105.74 106.26 pr:   3974.70, r:    3974.70
UM TTTSOLUTION  6:   6 63(sub) 63(all), aP(44, 0)    6.72   16.21   28.61  99.24  92.18  92.17 pr:   3068.81, r:    3068.81
UM TTTSOLUTION  7:   7 56(sub) 59(all), aP(31, 0)   15.70   15.87   42.28  80.33  85.45  73.50 pr:   9951.52, r:    9951.52
Peak table: 210(sub) 210(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.53    10.85    15.14    75.77    81.13    79.66 prim:   1015.64, red:    1015.64
UM TTTSOLUTION  1:   8 51(sub) 77(all), mI(41, 2)    6.72    7.85   18.86  89.11  94.20  90.59 pr:    496.29, r:     992.59
UM TTTSOLUTION  2:   9 63(sub) 77(all), aP(31, 0)    6.53   10.85   15.14  75.77  81.13  79.66 pr:   1015.64, r:    1015.64
UM TTTSOLUTION  3:  10 55(sub) 73(all), aP(44, 0)    6.48   18.90   29.87 106.23  95.80  94.36 pr:   3470.83, r:    3470.83
UM TTTSOLUTION  4:  11 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  5:  12 60(sub) 66(all), aP(31, 0)   18.78   22.69   29.03  81.02  77.25  82.78 pr:  11863.84, r:   11863.84
UM TTTSOLUTION  6:  13 55(sub) 65(all), aP(44, 0)   15.65   15.86   18.52 104.48 105.74 106.26 pr:   3974.70, r:    3974.70
UM TTTSOLUTION  7:  14 63(sub) 63(all), aP(44, 0)    6.72   16.21   28.61  99.24  92.18  92.17 pr:   3068.81, r:    3068.81
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.72     7.85    18.86    89.11    94.20    90.59 prim:    496.29, red:     992.59
UM TTTSOLUTION  1:  15 51(sub) 77(all), mI(41, 2)    6.72    7.85   18.86  89.11  94.20  90.59 pr:    496.29, r:     992.59
UM TTTSOLUTION  2:  16 63(sub) 77(all), aP(31, 0)    6.53   10.85   15.14  75.77  81.13  79.66 pr:   1015.64, r:    1015.64
UM TTTSOLUTION  3:  17 57(sub) 74(all), aP(44, 0)   10.59   13.41   15.74 104.98  99.87 106.01 pr:   2003.41, r:    2003.41
UM TTTSOLUTION  4:  18 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  5:  19 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  6:  20 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
UM TTTSOLUTION  7:  21 60(sub) 66(all), aP(31, 0)   18.78   22.69   29.03  81.02  77.25  82.78 pr:  11863.84, r:   11863.84
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.72     7.85    18.86    89.11    94.20    90.59 prim:    496.29, red:     992.59
UM TTTSOLUTION  1:  22 51(sub) 77(all), mI(41, 2)    6.72    7.85   18.86  89.11  94.20  90.59 pr:    496.29, r:     992.59
UM TTTSOLUTION  2:  23 63(sub) 77(all), aP(31, 0)    6.53   10.85   15.14  75.77  81.13  79.66 pr:   1015.64, r:    1015.64
UM TTTSOLUTION  3:  24 57(sub) 74(all), aP(44, 0)   10.59   13.41   15.74 104.98  99.87 106.01 pr:   2003.41, r:    2003.41
UM TTTSOLUTION  4:  25 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  5:  26 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  6:  27 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
UM TTTSOLUTION  7:  28 60(sub) 66(all), aP(31, 0)   18.78   22.69   29.03  81.02  77.25  82.78 pr:  11863.84, r:   11863.84
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.72     7.85    18.86    89.11    94.20    90.59 prim:    496.29, red:     992.59
UM TTTSOLUTION  1:  29 51(sub) 77(all), mI(41, 2)    6.72    7.85   18.86  89.11  94.20  90.59 pr:    496.29, r:     992.59
UM TTTSOLUTION  2:  30 63(sub) 77(all), aP(31, 0)    6.53   10.85   15.14  75.77  81.13  79.66 pr:   1015.64, r:    1015.64
UM TTTSOLUTION  3:  31 61(sub) 74(all), aP(44, 0)    8.03   13.29   28.82  99.87  97.36  91.23 pr:   3002.81, r:    3002.81
UM TTTSOLUTION  4:  32 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  5:  33 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  6:  34 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
UM TTTSOLUTION  7:  35 60(sub) 66(all), aP(31, 0)   18.78   22.69   29.03  81.02  77.25  82.78 pr:  11863.84, r:   11863.84
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.72     7.85    18.86    89.11    94.20    90.59 prim:    496.29, red:     992.59
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  37 61(sub) 77(all), mP(33, 1)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    993.63, r:     993.63
UM TTTSOLUTION  3:  38 61(sub) 74(all), aP(44, 0)    8.03   13.29   28.82  99.87  97.36  91.23 pr:   3002.81, r:    3002.81
UM TTTSOLUTION  4:  39 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  5:  40 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  6:  41 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
UM TTTSOLUTION  7:  42 65(sub) 67(all), mI(25, 2)    6.63   23.94   18.79  89.61  93.30  90.76 pr:   1488.91, r:    2977.82
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTTSOLUTION  1:  43 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  44 61(sub) 77(all), mP(33, 1)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    993.63, r:     993.63
UM TTTSOLUTION  3:  45 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  4:  46 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  5:  47 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  6:  48 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  7:  49 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTTSOLUTION  1:  50 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  51 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  3:  52 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  4:  53 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  5:  54 56(sub) 72(all), mI(39, 2)   13.37    7.90   19.52  89.13 105.73  89.78 pr:    991.46, r:    1982.91
UM TTTSOLUTION  6:  55 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  7:  56 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTTSOLUTION  1:  57 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  58 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  3:  59 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  4:  60 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  5:  61 56(sub) 72(all), mI(39, 2)   13.37    7.90   19.52  89.13 105.73  89.78 pr:    991.46, r:    1982.91
UM TTTSOLUTION  6:  62 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  7:  63 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  65 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  3:  66 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  4:  67 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  5:  68 56(sub) 72(all), mI(39, 2)   13.37    7.90   19.52  89.13 105.73  89.78 pr:    991.46, r:    1982.91
UM TTTSOLUTION  6:  69 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  7:  70 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTTSOLUTION  1:  71 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  72 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  3:  73 60(sub) 73(all), aP(44, 0)   10.31   13.85   18.79 103.58  99.04 101.43 pr:   2496.15, r:    2496.15
UM TTTSOLUTION  4:  74 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  5:  75 56(sub) 72(all), mI(39, 2)   13.37    7.90   19.52  89.13 105.73  89.78 pr:    991.46, r:    1982.91
UM TTTSOLUTION  6:  76 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  7:  77 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  79 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  3:  80 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  4:  81 56(sub) 72(all), mI(39, 2)   13.37    7.90   19.52  89.13 105.73  89.78 pr:    991.46, r:    1982.91
UM TTTSOLUTION  5:  82 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  6:  83 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
UM TTTSOLUTION  7:  84 65(sub) 67(all), mI(25, 2)    6.63   23.94   18.79  89.61  93.30  90.76 pr:   1488.91, r:    2977.82
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
UM TTTSOLUTION  1:  85 62(sub) 77(all), mI(41, 2)    6.58    8.05   18.80  89.35  93.47  90.93 pr:    496.82, r:     993.63
UM TTTSOLUTION  2:  86 63(sub) 76(all), aP(31, 0)   15.89   17.97   18.34  66.07  86.86  70.21 pr:   4484.63, r:    4484.63
UM TTTSOLUTION  3:  87 62(sub) 73(all), aP(44, 0)   13.93   15.88   18.36  92.84  98.40  90.17 pr:   4011.85, r:    4011.85
UM TTTSOLUTION  4:  88 56(sub) 72(all), mI(39, 2)   13.37    7.90   19.52  89.13 105.73  89.78 pr:    991.46, r:    1982.91
UM TTTSOLUTION  5:  89 59(sub) 71(all), aP(44, 0)   13.66   21.12   28.27  96.82  92.28  98.87 pr:   7984.21, r:    7984.21
UM TTTSOLUTION  6:  90 59(sub) 70(all), mI(20, 2)   15.56   19.80   23.78  89.73 107.38  90.48 pr:   3494.97, r:    6989.94
UM TTTSOLUTION  7:  91 65(sub) 67(all), mI(25, 2)    6.63   23.94   18.79  89.61  93.30  90.76 pr:   1488.91, r:    2977.82
Peak table: 210(sub) 210(all)
Best cell:    62 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.35    93.47    90.93 prim:    496.82, red:     993.63
Make subset: 0.00002
Make T-vectors: 0.01541
Make unit cell: 0.21374
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 210 (total:210,skipped:0) (7.62%)
   UB - matrix:
       0.000575    0.003376   -0.001087   (  0.000052    0.000037    0.000003 )
      -0.003500    0.000142   -0.000551   (  0.000058    0.000041    0.000003 )
      -0.001791    0.000107    0.002382   (  0.000018    0.000013    0.000001 )
   M - matrix:
       0.000022    0.000033   -0.000017   (  0.000005    0.000005    0.000002 )
       0.000033    0.000063   -0.000026   (  0.000005    0.000008    0.000003 )
      -0.000017   -0.000026    0.000017   (  0.000002    0.000003    0.000002 )
    unit cell:
      13(3)   7(1)   12(2)        
      79(16) 57(20) 129(20) 
      V = 414(130) 
UB fit with 16 obs out of 210 (total:210,skipped:0) (7.62%)
   UB - matrix:
       0.004495    0.006921   -0.002754   (  0.000511    0.000467    0.000206 )
       0.000625    0.003803   -0.002127   (  0.000589    0.000538    0.000238 )
      -0.001377    0.000448    0.002260   (  0.000472    0.000432    0.000191 )
   M - matrix:
       0.000022    0.000033   -0.000017   (  0.000005    0.000005    0.000002 )
       0.000033    0.000063   -0.000026   (  0.000005    0.000008    0.000003 )
      -0.000017   -0.000026    0.000017   (  0.000002    0.000003    0.000002 )
    unit cell:
      13(3)   7(1)   12(2)        
      79(16) 57(20) 129(20) 
      V = 414(130) 
UB fit with 20 obs out of 210 (total:210,skipped:0) (9.52%)
   UB - matrix:
       0.004495    0.006921   -0.002754   (  0.000511    0.000467    0.000206 )
       0.000625    0.003803   -0.002127   (  0.000589    0.000538    0.000238 )
      -0.001377    0.000448    0.002260   (  0.000472    0.000432    0.000191 )
   M - matrix:
       0.000067    0.000086   -0.000042   (  0.000004    0.000003    0.000001 )
       0.000086    0.000122   -0.000055   (  0.000003    0.000005    0.000002 )
      -0.000042   -0.000055    0.000031   (  0.000001    0.000002    0.000001 )
    unit cell:
      13(1)  7.1(5)  13(1)        
      89(6) 50(11)  135(12) 
      V = 286(30) 
Primitive unit cell refinement
UB fit with 16 obs out of 210 (total:210,skipped:0) (7.62%)
   UB - matrix:
       0.000575    0.003376   -0.001087   (  0.000511    0.000467    0.000206 )
      -0.003500    0.000142   -0.000551   (  0.000589    0.000538    0.000238 )
      -0.001791    0.000107    0.002382   (  0.000472    0.000432    0.000191 )
   M - matrix:
       0.000022    0.000033   -0.000017   (  0.000005    0.000005    0.000002 )
       0.000033    0.000063   -0.000026   (  0.000005    0.000008    0.000003 )
      -0.000017   -0.000026    0.000017   (  0.000002    0.000003    0.000002 )
    unit cell:
      13(3)   7(1)   12(2)        
      79(16) 57(20) 129(20) 
      V = 414(130) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000259    0.002686    0.000424   (  0.000183    0.000164    0.000058 )
       0.002339    0.000839    0.000430   (  0.000211    0.000189    0.000067 )
       0.001058    0.000767   -0.001400   (  0.000169    0.000152    0.000054 )
   M - matrix:
       0.000007    0.000002   -0.000001   (  0.000001    0.000001    0.000000 )
       0.000002    0.000009    0.000000   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000259    0.002686    0.000424   (  0.000183    0.000164    0.000058 )
       0.002339    0.000839    0.000430   (  0.000211    0.000189    0.000067 )
       0.001058    0.000767   -0.001400   (  0.000169    0.000152    0.000054 )
   M - matrix:
       0.000018   -0.000003    0.000000   (  0.000002    0.000001    0.000000 )
      -0.000003    0.000012    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 210 (total:210,skipped:0) (9.52%)
    unit cell:
      10.3(8)  9.0(5)  16.8(8)       
      98(4)   79(5)   107(6)   
      V = 1466(160) 
    unit cell:
       7.3(6)  8.9(5) 22.90(6)       
      91(1)   93(2)   78(8)    
      V = 1466(140) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:36 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: 737 peaks in the peak location table
737 peak locations are merged to 227 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 227 unindexed peaks to the CrysAlis peak table (227 with profile info)


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

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
212 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 1726737636!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.07231
Make unit cell: 0.03414
Primitive unit cell refinement
UB fit with 22 obs out of 212 (total:212,skipped:0) (10.38%)
   UB - matrix:
       0.000575    0.003376   -0.001087   (  0.000183    0.000164    0.000058 )
      -0.003500    0.000142   -0.000551   (  0.000211    0.000189    0.000067 )
      -0.001791    0.000107    0.002382   (  0.000169    0.000152    0.000054 )
   M - matrix:
       0.000015    0.000002   -0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.8(2)  7.71(16) 10.56(16)       
      68(2)   74(2)     91(2)     
      V = 490(20) 
   No constraint
   UB - matrix:
      -0.000088    0.002877    0.000547   (  0.000076    0.000054    0.000005 )
       0.003591   -0.000027    0.000286   (  0.000105    0.000074    0.000007 )
       0.000554    0.001331   -0.001189   (  0.000026    0.000018    0.000002 )
   M - matrix:
       0.000013    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:
      -0.000088    0.002877    0.000547   (  0.000076    0.000054    0.000005 )
       0.003591   -0.000027    0.000286   (  0.000105    0.000074    0.000007 )
       0.000554    0.001331   -0.001189   (  0.000026    0.000018    0.000002 )
   M - matrix:
       0.000021   -0.000006    0.000000   (  0.000004    0.000003    0.000000 )
      -0.000006    0.000014    0.000000   (  0.000003    0.000002    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 212 (total:212,skipped:0) (10.85%)
    unit cell:
       6.92(19)  7.92(11) 18.77(11)       
      89.7(7)   94(1)     92(2)     
      V = 1027(30) 
    unit cell:
       6.5(9)  8.0(9) 21.14(13)       
      92(3)   91(3)   71(16)    
      V = 1027(180) 
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 1726737636!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 57(sub) 81(all), mI(41, 2)    6.77    7.78   18.87  89.08  94.34  90.30 pr:    494.97, r:     989.94
UM TTTSOLUTION  2:   2 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
Peak table: 227(sub) 227(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.77     7.78    18.87    89.08    94.34    90.30 prim:    494.97, red:     989.94
UM TTTSOLUTION  1:   3 57(sub) 81(all), mI(41, 2)    6.77    7.78   18.87  89.08  94.34  90.30 pr:    494.97, r:     989.94
UM TTTSOLUTION  2:   4 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
Peak table: 227(sub) 227(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.77     7.78    18.87    89.08    94.34    90.30 prim:    494.97, red:     989.94
UM TTTSOLUTION  1:   5 57(sub) 81(all), mI(41, 2)    6.77    7.78   18.87  89.08  94.34  90.30 pr:    494.97, r:     989.94
UM TTTSOLUTION  2:   6 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
Peak table: 227(sub) 227(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.77     7.78    18.87    89.08    94.34    90.30 prim:    494.97, red:     989.94
UM TTTSOLUTION  1:   7 57(sub) 81(all), mI(41, 2)    6.77    7.78   18.87  89.08  94.34  90.30 pr:    494.97, r:     989.94
UM TTTSOLUTION  2:   8 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:   9 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  4:  10 61(sub) 58(all), aP(31, 0)    6.63   15.69   24.84  86.15  86.85  78.14 pr:   2520.66, r:    2520.66
UM TTTSOLUTION  5:  11 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
Peak table: 227(sub) 227(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.77     7.78    18.87    89.08    94.34    90.30 prim:    494.97, red:     989.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 57(sub) 81(all), mI(41, 2)    6.77    7.78   18.87  89.08  94.34  90.30 pr:    494.97, r:     989.94
UM TTTSOLUTION  2:  13 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  14 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  15 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  5:  16 61(sub) 58(all), aP(31, 0)    6.63   15.69   24.84  86.15  86.85  78.14 pr:   2520.66, r:    2520.66
UM TTTSOLUTION  6:  17 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
Peak table: 227(sub) 227(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.77     7.78    18.87    89.08    94.34    90.30 prim:    494.97, red:     989.94
UM TTTSOLUTION  1:  18 57(sub) 81(all), mI(41, 2)    6.77    7.78   18.87  89.08  94.34  90.30 pr:    494.97, r:     989.94
UM TTTSOLUTION  2:  19 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  20 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  21 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  5:  22 61(sub) 58(all), aP(31, 0)    6.63   15.69   24.84  86.15  86.85  78.14 pr:   2520.66, r:    2520.66
UM TTTSOLUTION  6:  23 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
Peak table: 227(sub) 227(all)
Best cell:    57 indexed, Niggli mI(41, 2):     6.77     7.78    18.87    89.08    94.34    90.30 prim:    494.97, red:     989.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 65(sub) 81(all), mI(41, 2)    6.58    8.05   18.80  89.42  93.36  90.97 pr:    497.01, r:     994.03
UM TTTSOLUTION  2:  25 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  26 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  27 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  5:  28 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
Peak table: 227(sub) 227(all)
Best cell:    65 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.42    93.36    90.97 prim:    497.01, red:     994.03
UM TTTSOLUTION  1:  29 65(sub) 81(all), mI(41, 2)    6.58    8.05   18.80  89.42  93.36  90.97 pr:    497.01, r:     994.03
UM TTTSOLUTION  2:  30 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  31 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  32 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  5:  33 69(sub) 62(all), aP(44, 0)    6.60   16.16   28.55  98.74  93.05  91.24 pr:   3003.10, r:    3003.10
UM TTTSOLUTION  6:  34 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
UM TTTSOLUTION  7:  35 63(sub) 53(all), mC(39, 2)   38.21   10.58   22.65  90.99 100.97  89.74 pr:   4493.33, r:    8986.65
Peak table: 227(sub) 227(all)
Best cell:    65 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.42    93.36    90.97 prim:    497.01, red:     994.03
UM TTTSOLUTION  1:  36 65(sub) 81(all), mI(41, 2)    6.58    8.05   18.80  89.42  93.36  90.97 pr:    497.01, r:     994.03
UM TTTSOLUTION  2:  37 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  38 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  39 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  5:  40 69(sub) 62(all), aP(44, 0)    6.60   16.16   28.55  98.74  93.05  91.24 pr:   3003.10, r:    3003.10
UM TTTSOLUTION  6:  41 61(sub) 58(all), aP(31, 0)    6.63   15.69   24.84  86.15  86.85  78.14 pr:   2520.66, r:    2520.66
UM TTTSOLUTION  7:  42 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
Peak table: 227(sub) 227(all)
Best cell:    65 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.42    93.36    90.97 prim:    497.01, red:     994.03
UM TTTSOLUTION  1:  43 65(sub) 81(all), mI(41, 2)    6.58    8.05   18.80  89.42  93.36  90.97 pr:    497.01, r:     994.03
UM TTTSOLUTION  2:  44 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  45 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  46 65(sub) 77(all), aP(31, 0)   10.38   10.54   15.88  85.93  79.73  62.48 pr:   1516.13, r:    1516.13
UM TTTSOLUTION  5:  47 69(sub) 62(all), aP(44, 0)    6.60   16.16   28.55  98.74  93.05  91.24 pr:   3003.10, r:    3003.10
UM TTTSOLUTION  6:  48 61(sub) 58(all), aP(31, 0)    6.63   15.69   24.84  86.15  86.85  78.14 pr:   2520.66, r:    2520.66
UM TTTSOLUTION  7:  49 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
Peak table: 227(sub) 227(all)
Best cell:    65 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.42    93.36    90.97 prim:    497.01, red:     994.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 65(sub) 81(all), mI(41, 2)    6.58    8.05   18.80  89.42  93.36  90.97 pr:    497.01, r:     994.03
UM TTTSOLUTION  2:  51 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  52 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  53 69(sub) 62(all), aP(44, 0)    6.60   16.16   28.55  98.74  93.05  91.24 pr:   3003.10, r:    3003.10
UM TTTSOLUTION  5:  54 68(sub) 56(all), aP(44, 0)    6.50   25.20   30.07 112.70  96.05  93.76 pr:   4486.35, r:    4486.35
UM TTTSOLUTION  6:  55 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
UM TTTSOLUTION  7:  56 57(sub) 52(all), mC(29, 2)    6.89   30.19   24.20  89.05  92.17  89.23 pr:   2515.95, r:    5031.90
Peak table: 227(sub) 227(all)
Best cell:    65 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.42    93.36    90.97 prim:    497.01, red:     994.03
UM TTTSOLUTION  1:  57 65(sub) 81(all), mI(41, 2)    6.58    8.05   18.80  89.42  93.36  90.97 pr:    497.01, r:     994.03
UM TTTSOLUTION  2:  58 67(sub) 81(all), mP(33, 1)    6.60    8.04   18.78  89.70  93.06  90.93 pr:    993.88, r:     993.88
UM TTTSOLUTION  3:  59 67(sub) 81(all), aP(31, 0)    6.59   16.19   18.79  89.45  86.72  88.62 pr:   2002.01, r:    2002.01
UM TTTSOLUTION  4:  60 69(sub) 62(all), aP(44, 0)    6.60   16.16   28.55  98.74  93.05  91.24 pr:   3003.10, r:    3003.10
UM TTTSOLUTION  5:  61 68(sub) 56(all), aP(44, 0)    6.50   25.20   30.07 112.70  96.05  93.76 pr:   4486.35, r:    4486.35
UM TTTSOLUTION  6:  62 56(sub) 55(all), aP(31, 0)    6.61   22.45   24.83  73.84  86.89  81.58 pr:   3502.30, r:    3502.30
UM TTTSOLUTION  7:  63 57(sub) 52(all), mC(29, 2)    6.89   30.19   24.20  89.05  92.17  89.23 pr:   2515.95, r:    5031.90
Peak table: 227(sub) 227(all)
Best cell:    65 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.42    93.36    90.97 prim:    497.01, red:     994.03
Make subset: 0.00001
Make T-vectors: 0.01530
Make unit cell: 0.13951
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 227 (total:227,skipped:0) (8.37%)
   UB - matrix:
       0.000576    0.003377   -0.001086   (  0.000076    0.000054    0.000005 )
      -0.003498    0.000144   -0.000550   (  0.000105    0.000074    0.000007 )
      -0.001798    0.000102    0.002382   (  0.000026    0.000018    0.000002 )
   M - matrix:
       0.000013   -0.000003   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000002    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.4(2) 10.4(3)  9.9(2)       
      70(3)   74(2)   71(3)   
      V = 663(30) 
UB fit with 19 obs out of 227 (total:227,skipped:0) (8.37%)
   UB - matrix:
      -0.000083    0.002577   -0.001146   (  0.000059    0.000082    0.000006 )
      -0.003323    0.000487   -0.000540   (  0.000091    0.000126    0.000009 )
      -0.001506    0.000472    0.002441   (  0.000090    0.000125    0.000009 )
   M - matrix:
       0.000013   -0.000003   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000002    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.4(2) 10.4(3)  9.9(2)       
      70(3)   74(2)   71(3)   
      V = 663(30) 
UB fit with 22 obs out of 227 (total:227,skipped:0) (9.69%)
   UB - matrix:
      -0.000083    0.002577   -0.001146   (  0.000059    0.000082    0.000006 )
      -0.003323    0.000487   -0.000540   (  0.000091    0.000126    0.000009 )
      -0.001506    0.000472    0.002441   (  0.000090    0.000125    0.000009 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.77(15) 10.2(3)  9.48(15)       
      76(2)     80(2)   78(2)     
      V = 616(20) 
Primitive unit cell refinement
UB fit with 19 obs out of 227 (total:227,skipped:0) (8.37%)
   UB - matrix:
       0.000576    0.003377   -0.001086   (  0.000059    0.000082    0.000006 )
      -0.003498    0.000144   -0.000550   (  0.000091    0.000126    0.000009 )
      -0.001798    0.000102    0.002382   (  0.000090    0.000125    0.000009 )
   M - matrix:
       0.000013   -0.000003   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000002    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.4(2) 10.4(3)  9.9(2)       
      70(3)   74(2)   71(3)   
      V = 663(30) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000033    0.002833    0.000543   (  0.000059    0.000082    0.000006 )
       0.003773   -0.000132    0.000275   (  0.000091    0.000126    0.000009 )
       0.000607    0.001293   -0.001191   (  0.000090    0.000125    0.000009 )
   M - matrix:
       0.000016   -0.000044    0.000008   ( 1178.522897   1895.615258   299.812082 )
      -0.000044    0.000175   -0.000023   ( 1895.615258   3603.402920   337.409437 )
       0.000008   -0.000023    0.000004   ( 299.812082   337.409437   53.634090 )
   Constraint
   UB - matrix:
      -0.000033    0.002833    0.000543   (  0.000059    0.000082    0.000006 )
       0.003773   -0.000132    0.000275   (  0.000091    0.000126    0.000009 )
       0.000607    0.001293   -0.001191   (  0.000090    0.000125    0.000009 )
   M - matrix:
       0.000021   -0.000006    0.000000   (  0.000004    0.000003    0.000000 )
      -0.000006    0.000014    0.000000   (  0.000003    0.000002    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 227 (total:227,skipped:0) (6.61%)
    unit cell:
       6.58(15)  8.1(2) 18.8(4)       
      89(2)     93(2)   91(2)   
      V = 994(30) 
    unit cell:
       6.4(9)  7.9(9) 20.91(12)       
      92(3)   91(3)   71(15)    
      V = 994(170) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:37 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:37 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: 760 peaks in the peak location table
760 peak locations are merged to 236 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 236 unindexed peaks to the CrysAlis peak table (236 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
221 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 1726737637!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 221(sub) 221(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08519
Make unit cell: 0.04378
Primitive unit cell refinement
UB fit with 28 obs out of 221 (total:221,skipped:0) (12.67%)
   UB - matrix:
       0.000576    0.003377   -0.001086   (  0.000059    0.000082    0.000006 )
      -0.003498    0.000144   -0.000550   (  0.000091    0.000126    0.000009 )
      -0.001798    0.000102    0.002382   (  0.000090    0.000125    0.000009 )
   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(18)  7.76(13) 10.54(12)       
      68(1)     74(2)     91(2)     
      V = 486(17) 
   No constraint
   UB - matrix:
      -0.000103    0.002887    0.000548   (  0.000071    0.000051    0.000005 )
       0.003656   -0.000067    0.000282   (  0.000089    0.000064    0.000006 )
       0.000567    0.001320   -0.001190   (  0.000023    0.000017    0.000002 )
   M - matrix:
       0.000014    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:
      -0.000103    0.002887    0.000548   (  0.000071    0.000051    0.000005 )
       0.003656   -0.000067    0.000282   (  0.000089    0.000064    0.000006 )
       0.000567    0.001320   -0.001190   (  0.000023    0.000017    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 27 obs out of 221 (total:221,skipped:0) (12.22%)
    unit cell:
       6.79(15)  7.91(10) 18.77(10)       
      89.9(7)   93.5(9)   91(1)     
      V = 1006(20) 
    unit cell:
       6.69(8)  7.96(7) 18.91(2)       
      90.0     93.2(3)  90.0     
      V = 1006(15) 
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 1726737637!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 72(sub) 86(all), mC(27, 2)   20.25    8.00   19.80  90.51 112.16  89.58 pr:   1485.15, r:    2970.29
UM TTTSOLUTION  2:   2 64(sub) 58(all), aP(31, 0)    5.74   10.41   17.70  78.29  84.30  77.93 pr:   1011.68, r:    1011.68
Peak table: 236(sub) 236(all)
Best cell:    72 indexed, Niggli mC(27, 2):    20.25     8.00    19.80    90.51   112.16    89.58 prim:   1485.15, red:    2970.29
UM TTTSOLUTION  1:   3 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:   4 72(sub) 86(all), mC(27, 2)   20.25    8.00   19.80  90.51 112.16  89.58 pr:   1485.15, r:    2970.29
UM TTTSOLUTION  3:   5 66(sub) 85(all), mP(33, 1)    6.60   16.03   18.80  90.40  93.29  89.03 pr:   1987.56, r:    1987.56
UM TTTSOLUTION  4:   6 72(sub) 70(all), oC(23, 4)   22.51   33.43    7.93  89.67  90.49  89.40 pr:   2982.03, r:    5964.07
UM TTTSOLUTION  5:   7 64(sub) 58(all), aP(31, 0)    5.74   10.41   17.70  78.29  84.30  77.93 pr:   1011.68, r:    1011.68
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTTSOLUTION  1:   8 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:   9 72(sub) 86(all), mC(27, 2)   20.25    8.00   19.80  90.51 112.16  89.58 pr:   1485.15, r:    2970.29
UM TTTSOLUTION  3:  10 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  4:  11 66(sub) 85(all), mP(33, 1)    6.60   16.03   18.80  90.40  93.29  89.03 pr:   1987.56, r:    1987.56
UM TTTSOLUTION  5:  12 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  6:  13 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  7:  14 61(sub) 74(all), aP(31, 0)   10.52   24.33   32.20  68.59  80.86  81.14 pr:   7531.36, r:    7531.36
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTTSOLUTION  1:  15 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  16 72(sub) 86(all), mC(27, 2)   20.25    8.00   19.80  90.51 112.16  89.58 pr:   1485.15, r:    2970.29
UM TTTSOLUTION  3:  17 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  4:  18 66(sub) 85(all), mP(33, 1)    6.60   16.03   18.80  90.40  93.29  89.03 pr:   1987.56, r:    1987.56
UM TTTSOLUTION  5:  19 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  6:  20 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  7:  21 61(sub) 74(all), aP(31, 0)   10.52   24.33   32.20  68.59  80.86  81.14 pr:   7531.36, r:    7531.36
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTTSOLUTION  1:  22 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  23 60(sub) 87(all), aP(44, 0)   10.56   20.04   22.08  95.41  95.01 104.23 pr:   4478.14, r:    4478.14
UM TTTSOLUTION  3:  24 72(sub) 86(all), mC(27, 2)   20.25    8.00   19.80  90.51 112.16  89.58 pr:   1485.15, r:    2970.29
UM TTTSOLUTION  4:  25 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  5:  26 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  6:  27 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  7:  28 57(sub) 74(all), aP(31, 0)   14.42   20.74   21.41  85.51  79.09  71.54 pr:   5965.00, r:    5965.00
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  30 60(sub) 87(all), aP(44, 0)   10.56   20.04   22.08  95.41  95.01 104.23 pr:   4478.14, r:    4478.14
UM TTTSOLUTION  3:  31 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  4:  32 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  5:  33 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  6:  34 68(sub) 81(all), aP(31, 0)   10.32   10.55   31.11  87.80  81.25  62.66 pr:   2972.70, r:    2972.70
UM TTTSOLUTION  7:  35 57(sub) 74(all), aP(31, 0)   14.42   20.74   21.41  85.51  79.09  71.54 pr:   5965.00, r:    5965.00
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTTSOLUTION  1:  36 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  37 60(sub) 87(all), aP(44, 0)   10.56   20.04   22.08  95.41  95.01 104.23 pr:   4478.14, r:    4478.14
UM TTTSOLUTION  3:  38 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  4:  39 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  5:  40 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  6:  41 68(sub) 81(all), aP(31, 0)   10.32   10.55   31.11  87.80  81.25  62.66 pr:   2972.70, r:    2972.70
UM TTTSOLUTION  7:  42 57(sub) 74(all), aP(31, 0)   14.42   20.74   21.41  85.51  79.09  71.54 pr:   5965.00, r:    5965.00
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  44 60(sub) 87(all), aP(44, 0)   10.56   20.04   22.08  95.41  95.01 104.23 pr:   4478.14, r:    4478.14
UM TTTSOLUTION  3:  45 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  4:  46 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  5:  47 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  6:  48 68(sub) 81(all), aP(31, 0)   10.32   10.55   31.11  87.80  81.25  62.66 pr:   2972.70, r:    2972.70
UM TTTSOLUTION  7:  49 57(sub) 74(all), aP(31, 0)   14.42   20.74   21.41  85.51  79.09  71.54 pr:   5965.00, r:    5965.00
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTTSOLUTION  1:  50 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  51 60(sub) 87(all), aP(44, 0)   10.56   20.04   22.08  95.41  95.01 104.23 pr:   4478.14, r:    4478.14
UM TTTSOLUTION  3:  52 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  4:  53 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  5:  54 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  6:  55 68(sub) 81(all), aP(31, 0)   10.32   10.55   31.11  87.80  81.25  62.66 pr:   2972.70, r:    2972.70
UM TTTSOLUTION  7:  56 57(sub) 74(all), aP(31, 0)   14.42   20.74   21.41  85.51  79.09  71.54 pr:   5965.00, r:    5965.00
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  58 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  3:  59 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  4:  60 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  5:  61 67(sub) 84(all), aP(31, 0)   10.58   17.37   25.83  77.37  88.58  75.54 pr:   4481.22, r:    4481.22
UM TTTSOLUTION  6:  62 68(sub) 81(all), aP(31, 0)   10.32   10.55   31.11  87.80  81.25  62.66 pr:   2972.70, r:    2972.70
UM TTTSOLUTION  7:  63 70(sub) 79(all), mC(39, 2)   19.58    8.00   19.74  89.47 106.49  89.79 pr:   1482.30, r:    2964.59
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
UM TTTSOLUTION  1:  64 68(sub) 86(all), mI(41, 2)    6.58    8.05   18.80  89.43  93.31  90.87 pr:    497.18, r:     994.36
UM TTTSOLUTION  2:  65 68(sub) 86(all), mP(33, 1)    6.69    7.94   18.74  90.33  92.82  90.90 pr:    994.08, r:     994.08
UM TTTSOLUTION  3:  66 65(sub) 85(all), aP(31, 0)   10.51   14.63   24.04  79.59  80.48  74.60 pr:   3479.09, r:    3479.09
UM TTTSOLUTION  4:  67 64(sub) 84(all), aP(31, 0)   10.51   15.59   15.76  79.19  86.78  78.96 pr:   2489.70, r:    2489.70
UM TTTSOLUTION  5:  68 67(sub) 84(all), aP(31, 0)   10.58   17.37   25.83  77.37  88.58  75.54 pr:   4481.22, r:    4481.22
UM TTTSOLUTION  6:  69 68(sub) 81(all), aP(31, 0)   10.32   10.55   31.11  87.80  81.25  62.66 pr:   2972.70, r:    2972.70
UM TTTSOLUTION  7:  70 70(sub) 79(all), mC(39, 2)   19.58    8.00   19.74  89.47 106.49  89.79 pr:   1482.30, r:    2964.59
Peak table: 236(sub) 236(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.58     8.05    18.80    89.43    93.31    90.87 prim:    497.18, red:     994.36
Make subset: 0.00001
Make T-vectors: 0.01918
Make unit cell: 0.15261
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 236 (total:236,skipped:0) (6.78%)
   UB - matrix:
       0.000580    0.003376   -0.001087   (  0.000071    0.000051    0.000005 )
      -0.003498    0.000141   -0.000549   (  0.000089    0.000064    0.000006 )
      -0.001797    0.000102    0.002382   (  0.000023    0.000017    0.000002 )
   M - matrix:
       0.000014    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 )
    unit cell:
       6.58(14)  8.05(10) 10.56(7)       
      67.8(9)   75(1)     89(1)    
      V = 497(14) 
UB fit with 16 obs out of 236 (total:236,skipped:0) (6.78%)
   UB - matrix:
       0.000580    0.003376   -0.001087   (  0.000071    0.000051    0.000005 )
      -0.003498    0.000141   -0.000549   (  0.000089    0.000064    0.000006 )
      -0.001797    0.000102    0.002382   (  0.000023    0.000017    0.000002 )
   M - matrix:
       0.000014    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 )
    unit cell:
       6.58(14)  8.05(10) 10.56(7)       
      67.8(9)   75(1)     89(1)    
      V = 497(14) 
UB fit with 16 obs out of 236 (total:236,skipped:0) (6.78%)
   UB - matrix:
       0.000580    0.003376   -0.001087   (  0.000071    0.000051    0.000005 )
      -0.003498    0.000141   -0.000549   (  0.000089    0.000064    0.000006 )
      -0.001797    0.000102    0.002382   (  0.000023    0.000017    0.000002 )
   M - matrix:
       0.000014    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 )
    unit cell:
       6.58(14)  8.05(10) 10.56(7)       
      67.8(9)   75(1)     89(1)    
      V = 497(14) 
Primitive unit cell refinement
UB fit with 16 obs out of 236 (total:236,skipped:0) (6.78%)
   UB - matrix:
       0.000580    0.003376   -0.001087   (  0.000071    0.000051    0.000005 )
      -0.003498    0.000141   -0.000549   (  0.000089    0.000064    0.000006 )
      -0.001797    0.000102    0.002382   (  0.000023    0.000017    0.000002 )
   M - matrix:
       0.000014    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 )
    unit cell:
       6.58(14)  8.05(10) 10.56(7)       
      67.8(9)   75(1)     89(1)    
      V = 497(14) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000723    0.003226    0.000651   (  0.000205    0.000143    0.000030 )
       0.002236    0.000950    0.000477   (  0.000158    0.000110    0.000023 )
       0.000628    0.001258   -0.001196   (  0.000194    0.000136    0.000029 )
   M - matrix:
       0.000006    0.000001   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000001    0.000013    0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000723    0.003226    0.000651   (  0.000205    0.000143    0.000030 )
       0.002236    0.000950    0.000477   (  0.000158    0.000110    0.000023 )
       0.000628    0.001258   -0.001196   (  0.000194    0.000136    0.000029 )
   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 19 obs out of 236 (total:236,skipped:0) (8.05%)
    unit cell:
       10.4(6)  7.2(3) 17.8(7)       
      102(3)   87(4)   94(5)   
      V = 1286(100) 
    unit cell:
       7.26(10)  8.64(9) 20.53(2)       
      90.0      93.2(4)  90.0     
      V = 1286(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:37 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:37 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: 779 peaks in the peak location table
779 peak locations are merged to 242 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 242 unindexed peaks to the CrysAlis peak table (242 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
227 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 1726737637!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 227(sub) 227(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 227(sub) 227(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09069
Make unit cell: 0.06703
Primitive unit cell refinement
UB fit with 35 obs out of 227 (total:227,skipped:0) (15.42%)
   UB - matrix:
       0.000580    0.003376   -0.001087   (  0.000205    0.000143    0.000030 )
      -0.003498    0.000141   -0.000549   (  0.000158    0.000110    0.000023 )
      -0.001797    0.000102    0.002382   (  0.000194    0.000136    0.000029 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.74(13)  8.00(13) 10.50(9)       
      68(1)     75(1)     89(1)    
      V = 505(14) 
   No constraint
   UB - matrix:
      -0.000036    0.002832    0.000544   (  0.000059    0.000043    0.000003 )
       0.003669   -0.000074    0.000281   (  0.000067    0.000049    0.000004 )
       0.000567    0.001323   -0.001190   (  0.000019    0.000014    0.000001 )
   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:
      -0.000036    0.002832    0.000544   (  0.000059    0.000043    0.000003 )
       0.003669   -0.000074    0.000281   (  0.000067    0.000049    0.000004 )
       0.000567    0.001323   -0.001190   (  0.000019    0.000014    0.000001 )
   M - matrix:
       0.000018   -0.000003    0.000000   (  0.000003    0.000002    0.000000 )
      -0.000003    0.000012    0.000000   (  0.000002    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 33 obs out of 227 (total:227,skipped:0) (14.54%)
    unit cell:
       6.78(12)  8.03(9) 18.80(8)       
      89.1(6)   93.9(7)  92(1)    
      V = 1021(20) 
    unit cell:
       6.5(6)  7.9(5) 20.18(6)       
      91(2)   92(2)   80(9)    
      V = 1021(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 1726737638!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 62(sub) 87(all), aP(31, 0)    6.56   10.62   15.53  74.12  79.16  75.84 pr:    999.94, r:     999.94
Peak table: 242(sub) 242(all)
Best cell:    62 indexed, Niggli aP(31, 0):     6.56    10.62    15.53    74.12    79.16    75.84 prim:    999.94, red:     999.94
UM TTTSOLUTION  1:   2 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:   3 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTTSOLUTION  1:   4 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:   5 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTTSOLUTION  1:   6 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:   7 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTTSOLUTION  1:   8 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:   9 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:  11 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTTSOLUTION  1:  12 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:  13 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:  15 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTTSOLUTION  1:  16 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:  17 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
UM TTTSOLUTION  3:  18 58(sub) 80(all), mC(27, 2)   19.62    7.86   20.31  90.21 107.20  89.74 pr:   1496.60, r:    2993.19
UM TTTSOLUTION  4:  19 63(sub) 65(all), aP(31, 0)    6.64   15.42   24.71  87.23  87.11  79.23 pr:   2479.25, r:    2479.25
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:  21 65(sub) 84(all), aP(31, 0)    8.03   13.27   18.78  86.62  89.45  88.96 pr:   1998.88, r:    1998.88
UM TTTSOLUTION  3:  22 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
UM TTTSOLUTION  4:  23 64(sub) 73(all), mP(34, 1)    6.68   23.78   18.78  90.16  93.21  89.49 pr:   2979.71, r:    2979.71
UM TTTSOLUTION  5:  24 63(sub) 65(all), aP(31, 0)    6.64   15.42   24.71  87.23  87.11  79.23 pr:   2479.25, r:    2479.25
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
UM TTTSOLUTION  1:  25 69(sub) 85(all), mI(37, 2)    7.58    6.83   18.64  89.53  93.03  91.00 pr:    481.25, r:     962.49
UM TTTSOLUTION  2:  26 65(sub) 84(all), aP(31, 0)    8.03   13.27   18.78  86.62  89.45  88.96 pr:   1998.88, r:    1998.88
UM TTTSOLUTION  3:  27 67(sub) 81(all), mI(39, 2)   13.30    8.00   19.57  89.85 106.44  89.07 pr:    998.68, r:    1997.36
UM TTTSOLUTION  4:  28 64(sub) 73(all), mP(34, 1)    6.68   23.78   18.78  90.16  93.21  89.49 pr:   2979.71, r:    2979.71
UM TTTSOLUTION  5:  29 70(sub) 70(all), aP(31, 0)   15.64   17.88   18.36  62.42  81.81  84.98 pr:   4504.03, r:    4504.03
UM TTTSOLUTION  6:  30 63(sub) 65(all), aP(31, 0)    6.64   15.42   24.71  87.23  87.11  79.23 pr:   2479.25, r:    2479.25
UM TTTSOLUTION  7:  31 65(sub) 64(all), aP(44, 0)    6.59   24.89   30.38  92.67  91.67  93.05 pr:   4969.11, r:    4969.11
Peak table: 242(sub) 242(all)
Best cell:    69 indexed, Niggli mI(37, 2):     7.58     6.83    18.64    89.53    93.03    91.00 prim:    481.25, red:     962.49
Make subset: 0.00001
Make T-vectors: 0.01536
Make unit cell: 0.10829
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 242 (total:242,skipped:0) (7.02%)
   UB - matrix:
      -0.000900    0.002518    0.001118   (  0.000059    0.000043    0.000003 )
       0.003316   -0.000280    0.000568   (  0.000067    0.000049    0.000004 )
       0.001859    0.002438   -0.002388   (  0.000019    0.000014    0.000001 )
   M - matrix:
       0.000015   -0.000000   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.7(3)  7.6(3) 11.9(4)       
      67(3)   80(3)   85(3)   
      V = 548(30) 
UB fit with 17 obs out of 242 (total:242,skipped:0) (7.02%)
   UB - matrix:
      -0.000645    0.002432    0.000969   (  0.000126    0.000098    0.000073 )
       0.003510   -0.000639    0.000576   (  0.000144    0.000112    0.000084 )
       0.001354    0.002567   -0.002025   (  0.000151    0.000117    0.000088 )
   M - matrix:
       0.000015   -0.000000   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.7(3)  7.6(3) 11.9(4)       
      67(3)   80(3)   85(3)   
      V = 548(30) 
UB fit with 21 obs out of 242 (total:242,skipped:0) (8.68%)
   UB - matrix:
      -0.000645    0.002432    0.000969   (  0.000126    0.000098    0.000073 )
       0.003510   -0.000639    0.000576   (  0.000144    0.000112    0.000084 )
       0.001354    0.002567   -0.002025   (  0.000151    0.000117    0.000088 )
   M - matrix:
       0.000016   -0.000001   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.38(16)  7.64(18) 12.2(3)       
      65(2)     78(2)     82(2)   
      V = 526(20) 
Primitive unit cell refinement
UB fit with 17 obs out of 242 (total:242,skipped:0) (7.02%)
   UB - matrix:
      -0.000900    0.002518    0.001118   (  0.000126    0.000098    0.000073 )
       0.003316   -0.000280    0.000568   (  0.000144    0.000112    0.000084 )
       0.001859    0.002438   -0.002388   (  0.000151    0.000117    0.000088 )
   M - matrix:
       0.000015   -0.000000   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.7(3)  7.6(3) 11.9(4)       
      67(3)   80(3)   85(3)   
      V = 548(30) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.003906    0.000977    0.000977   ( 3597.609920   3597.609920   1798.804960 )
       0.007812    0.000000    0.001953   ( 44462.558456   44462.558456   22231.279228 )
       0.001221   -0.000488   -0.000854   ( 4336.754579   4336.754579   2168.377289 )
   M - matrix:
       0.000078    0.000003    0.000018   ( 695.376396   347.712396   194.394430 )
       0.000003    0.000001    0.000001   ( 347.712396    8.204208   87.015115 )
       0.000018    0.000001    0.000005   ( 194.394430   87.015115   86.990939 )
   Constraint
   UB - matrix:
       0.003906    0.000977    0.000977   ( 3597.609920   3597.609920   1798.804960 )
       0.007812    0.000000    0.001953   ( 44462.558456   44462.558456   22231.279228 )
       0.001221   -0.000488   -0.000854   ( 4336.754579   4336.754579   2168.377289 )
   M - matrix:
       0.000018   -0.000003    0.000000   (  0.000003    0.000002    0.000000 )
      -0.000003    0.000012    0.000000   (  0.000002    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 242 (total:242,skipped:0) (7.02%)
    unit cell:
        6(3)   29(5)  26(2)        
      122(15) 151(17) 71(10) 
      V = 1787(4) 
    unit cell:
       8(1)  9.5(9) 24.32(10)       
      91(2) 92(3)   80(13)    
      V = 1787(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:38 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: 793 peaks in the peak location table
793 peak locations are merged to 244 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 244 unindexed peaks to the CrysAlis peak table (244 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
228 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 1726737638!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.10064
Make unit cell: 0.06141
Primitive unit cell refinement
UB fit with 32 obs out of 228 (total:228,skipped:0) (14.04%)
   UB - matrix:
      -0.000900    0.002518    0.001118   ( 3597.609920   3597.609920   1798.804960 )
       0.003316   -0.000280    0.000568   ( 44462.558456   44462.558456   22231.279228 )
       0.001859    0.002438   -0.002388   ( 4336.754579   4336.754579   2168.377289 )
   M - matrix:
       0.000015    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:
       6.78(10)  7.96(7) 10.55(9)       
      68.2(8)   74.8(10) 91.4(9)  
      V = 505(9) 
   No constraint
   UB - matrix:
       0.002830    0.000031    0.000544   (  0.000034    0.000048    0.000003 )
      -0.000033   -0.003620    0.000283   (  0.000044    0.000062    0.000003 )
       0.001262   -0.000651   -0.001193   (  0.000014    0.000019    0.000001 )
   M - matrix:
       0.000010   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002830    0.000031    0.000544   (  0.000034    0.000048    0.000003 )
      -0.000033   -0.003620    0.000283   (  0.000044    0.000062    0.000003 )
       0.001262   -0.000651   -0.001193   (  0.000014    0.000019    0.000001 )
   M - matrix:
       0.000010   -0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000014   -0.000000   (  0.000001    0.000002    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 228 (total:228,skipped:0) (15.79%)
    unit cell:
       8.11(7)  6.84(11) 18.73(7)       
      87.3(6)  90.2(5)   86.9(10) 
      V = 1037(20) 
    unit cell:
       8.1(5)  6.8(5) 19.01(3)       
      87(1)   90(1)   89(7)    
      V = 1037(90) 
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 1726737638!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 244(sub) 244(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 71(sub) 86(all), aP(31, 0)    6.59    8.10   10.52  68.12  74.98  88.57 pr:    502.14, r:     502.14
UM TTTSOLUTION  2:   2 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:   3 65(sub) 81(all), mC(39, 2)   19.56    8.03   13.20  89.22 106.55  89.92 pr:    994.31, r:    1988.62
Peak table: 244(sub) 244(all)
Best cell:    71 indexed, Niggli aP(31, 0):     6.59     8.10    10.52    68.12    74.98    88.57 prim:    502.14, red:     502.14
UM TTTSOLUTION  1:   4 71(sub) 86(all), aP(31, 0)    6.59    8.10   10.52  68.12  74.98  88.57 pr:    502.14, r:     502.14
UM TTTSOLUTION  2:   5 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:   6 65(sub) 81(all), mC(39, 2)   19.56    8.03   13.20  89.22 106.55  89.92 pr:    994.31, r:    1988.62
Peak table: 244(sub) 244(all)
Best cell:    71 indexed, Niggli aP(31, 0):     6.59     8.10    10.52    68.12    74.98    88.57 prim:    502.14, red:     502.14
UM TTTSOLUTION  1:   7 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:   8 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:   9 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTTSOLUTION  1:  10 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  11 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  12 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTTSOLUTION  1:  13 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  14 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  15 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTTSOLUTION  1:  16 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  17 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  18 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  19 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  21 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  22 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  23 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTTSOLUTION  1:  24 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  25 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  26 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  27 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  29 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  30 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  31 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTTSOLUTION  1:  32 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  33 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  34 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  35 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  37 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  38 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  39 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
UM TTTSOLUTION  1:  40 70(sub) 86(all), mI(41, 2)    6.61    8.01   18.78  89.71  93.10  90.74 pr:    496.42, r:     992.84
UM TTTSOLUTION  2:  41 70(sub) 84(all), aP(31, 0)   10.40   10.62   15.51  89.39  84.67  61.98 pr:   1505.10, r:    1505.10
UM TTTSOLUTION  3:  42 72(sub) 81(all), mC(39, 2)   19.57    8.01   13.13  89.73 106.54  89.83 pr:    985.75, r:    1971.51
UM TTTSOLUTION  4:  43 73(sub) 69(all), mC(41, 2)   37.50   16.01    6.70  89.01  92.51  89.64 pr:   2009.90, r:    4019.80
Peak table: 244(sub) 244(all)
Best cell:    70 indexed, Niggli mI(41, 2):     6.61     8.01    18.78    89.71    93.10    90.74 prim:    496.42, red:     992.84
Make subset: 0.00001
Make T-vectors: 0.02292
Make unit cell: 0.12112
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 244 (total:244,skipped:0) (7.79%)
   UB - matrix:
       0.000611    0.003397   -0.001089   (  0.000034    0.000048    0.000003 )
      -0.003477    0.000157   -0.000552   (  0.000044    0.000062    0.000003 )
      -0.001800    0.000101    0.002382   (  0.000014    0.000019    0.000001 )
   M - matrix:
       0.000015    0.000002   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(3)  8.32(18) 11.1(3)       
      64(2)   69(3)     88(3)   
      V = 537(20) 
UB fit with 19 obs out of 244 (total:244,skipped:0) (7.79%)
   UB - matrix:
       0.000843    0.003373   -0.001222   (  0.000133    0.000070    0.000064 )
      -0.003288    0.000287   -0.000484   (  0.000154    0.000082    0.000074 )
      -0.001895    0.000050    0.002366   (  0.000089    0.000047    0.000043 )
   M - matrix:
       0.000015    0.000002   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(3)  8.32(18) 11.1(3)       
      64(2)   69(3)     88(3)   
      V = 537(20) 
UB fit with 20 obs out of 244 (total:244,skipped:0) (8.20%)
   UB - matrix:
       0.000835    0.003386   -0.001206   (  0.000130    0.000066    0.000057 )
      -0.003298    0.000302   -0.000464   (  0.000151    0.000076    0.000066 )
      -0.001884    0.000034    0.002346   (  0.000089    0.000045    0.000039 )
   M - matrix:
       0.000015    0.000002   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(3)  8.30(16) 11.3(3)       
      64(2)   69(3)     87(2)   
      V = 541(20) 
Primitive unit cell refinement
UB fit with 19 obs out of 244 (total:244,skipped:0) (7.79%)
   UB - matrix:
       0.000843    0.003373   -0.001222   (  0.000133    0.000070    0.000064 )
      -0.003288    0.000287   -0.000484   (  0.000154    0.000082    0.000074 )
      -0.001895    0.000050    0.002366   (  0.000089    0.000047    0.000043 )
   M - matrix:
       0.000015    0.000002   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(3)  8.32(18) 11.1(3)       
      64(2)   69(3)     88(3)   
      V = 537(20) 
   UB - matrix:
       0.000452   -0.002107   -0.001267   (  0.000114    0.000085    0.000046 )
       0.003370   -0.000073   -0.000353   (  0.000140    0.000105    0.000057 )
      -0.000385   -0.002360    0.002365   (  0.000080    0.000060    0.000032 )
   M - matrix:
       0.000012   -0.000000   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 244 (total:244,skipped:0) (10.66%)
    unit cell:
       7.7(3)  8.5(2) 10.4(2)       
      69(2)   72(3)   82(3)   
      V = 604(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:39 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: 834 peaks in the peak location table
834 peak locations are merged to 258 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 258 unindexed peaks to the CrysAlis peak table (258 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
240 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 1726737639!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 240(sub) 240(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 240(sub) 240(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10299
Make unit cell: 0.03853
Primitive unit cell refinement
UB fit with 4 obs out of 240 (total:240,skipped:0) (1.67%)
   UB - matrix:
       0.000843    0.003373   -0.001222   (  0.000114    0.000085    0.000046 )
      -0.003288    0.000287   -0.000484   (  0.000140    0.000105    0.000057 )
      -0.001895    0.000050    0.002366   (  0.000080    0.000060    0.000032 )
   M - matrix:
       0.000012   -0.000000   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.0(3)  8.3(2) 11.1(2)       
      64(2)   69(3)   88(2)   
      V = 537(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 240 (total:240,skipped:0) (1.67%)
    unit cell:
       7.0(3)  8.3(2) 10.5(2)       
      69(2)   71(3)   88(3)   
      V = 537(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 1726737639!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 33(sub) 32(all), aP(44, 0)    4.23    4.39    4.49  94.36 112.00 117.33 pr:     65.48, r:      65.48
UM TTTSOLUTION  2:   2 35(sub) 30(all), aP(44, 0)    2.64    3.11    4.69  93.15 103.92  91.23 pr:     37.34, r:      37.34
UM TTTSOLUTION  3:   3 32(sub) 29(all), aP(44, 0)    4.00    4.24    4.77 103.34  96.99 106.20 pr:     74.15, r:      74.15
Peak table: 258(sub) 258(all)
Best cell:    33 indexed, Niggli aP(44, 0):     4.23     4.39     4.49    94.36   112.00   117.33 prim:     65.48, red:      65.48
Peak table: 258(sub) 258(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   4 27(sub) 35(all), aP(31, 0)    2.18    4.11    4.80  76.26  77.44  79.74 pr:     40.51, r:      40.51
UM TTTSOLUTION  2:   5 28(sub) 33(all), aP(44, 0)    2.08    3.94    4.83 101.51 101.82 102.84 pr:     36.59, r:      36.59
UM TTTSOLUTION  3:   6 34(sub) 31(all), aP(44, 0)    3.87    4.29    4.64  95.57 113.97  94.63 pr:     69.37, r:      69.37
UM TTTSOLUTION  4:   7 30(sub) 29(all), aP(31, 0)    4.13    4.44    4.68  83.13  65.40  84.19 pr:     77.30, r:      77.30
Peak table: 258(sub) 258(all)
Best cell:    27 indexed, Niggli aP(31, 0):     2.18     4.11     4.80    76.26    77.44    79.74 prim:     40.51, red:      40.51
UM TTTSOLUTION  1:   8 34(sub) 31(all), aP(44, 0)    3.87    4.29    4.64  95.57 113.97  94.63 pr:     69.37, r:      69.37
UM TTTSOLUTION  2:   9 30(sub) 29(all), aP(31, 0)    4.13    4.44    4.68  83.13  65.40  84.19 pr:     77.30, r:      77.30
Peak table: 258(sub) 258(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.87     4.29     4.64    95.57   113.97    94.63 prim:     69.37, red:      69.37
UM TTTSOLUTION  1:  10 34(sub) 31(all), aP(44, 0)    3.87    4.29    4.64  95.57 113.97  94.63 pr:     69.37, r:      69.37
UM TTTSOLUTION  2:  11 30(sub) 29(all), aP(31, 0)    4.13    4.44    4.68  83.13  65.40  84.19 pr:     77.30, r:      77.30
Peak table: 258(sub) 258(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.87     4.29     4.64    95.57   113.97    94.63 prim:     69.37, red:      69.37
UM TTTSOLUTION  1:  12 34(sub) 31(all), aP(44, 0)    3.87    4.29    4.64  95.57 113.97  94.63 pr:     69.37, r:      69.37
UM TTTSOLUTION  2:  13 30(sub) 29(all), aP(31, 0)    4.13    4.44    4.68  83.13  65.40  84.19 pr:     77.30, r:      77.30
UM TTTSOLUTION  3:  14 32(sub) 28(all), aP(44, 0)    4.53    5.81    5.88 105.00 112.61 100.59 pr:    130.95, r:     130.95
Peak table: 258(sub) 258(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.87     4.29     4.64    95.57   113.97    94.63 prim:     69.37, red:      69.37
UM TTTSOLUTION  1:  15 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  16 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  17 72(sub) 92(all), aP(31, 0)    6.66   10.57   15.45  73.26  79.20  75.33 pr:   1000.78, r:    1000.78
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTTSOLUTION  1:  18 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  19 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  20 72(sub) 92(all), aP(31, 0)    6.66   10.57   15.45  73.26  79.20  75.33 pr:   1000.78, r:    1000.78
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTTSOLUTION  1:  21 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  22 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  23 72(sub) 92(all), aP(31, 0)    6.66   10.57   15.45  73.26  79.20  75.33 pr:   1000.78, r:    1000.78
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTTSOLUTION  1:  24 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  25 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  26 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  27 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  28 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  29 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  30 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  32 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  33 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  34 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  35 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  36 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  37 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTTSOLUTION  1:  38 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  39 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  40 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  41 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  42 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  43 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  44 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  46 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  47 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  48 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  49 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  50 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  51 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTTSOLUTION  1:  52 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  53 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  54 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  55 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  56 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  57 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  58 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  59 70(sub) 90(all), aP(31, 0)    6.64    8.08   10.52  68.07  75.07  88.61 pr:    504.26, r:     504.26
UM TTTSOLUTION  2:  60 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  61 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  62 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  63 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  64 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  65 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    70 indexed, Niggli aP(31, 0):     6.64     8.08    10.52    68.07    75.07    88.61 prim:    504.26, red:     504.26
UM TTTSOLUTION  1:  66 73(sub) 90(all), mI(41, 2)    6.62    8.01   18.78  90.25  93.06  89.20 pr:    497.09, r:     994.18
UM TTTSOLUTION  2:  67 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  68 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  69 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  70 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  71 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  72 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    73 indexed, Niggli mI(41, 2):     6.62     8.01    18.78    90.25    93.06    89.20 prim:    497.09, red:     994.18
UM TTTSOLUTION  1:  73 73(sub) 90(all), mI(41, 2)    6.62    8.01   18.78  90.25  93.06  89.20 pr:    497.09, r:     994.18
UM TTTSOLUTION  2:  74 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  75 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  76 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  77 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  78 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  79 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    73 indexed, Niggli mI(41, 2):     6.62     8.01    18.78    90.25    93.06    89.20 prim:    497.09, red:     994.18
UM TTTSOLUTION  1:  80 73(sub) 90(all), mI(41, 2)    6.62    8.01   18.78  90.25  93.06  89.20 pr:    497.09, r:     994.18
UM TTTSOLUTION  2:  81 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  82 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  83 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  84 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  85 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  86 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    73 indexed, Niggli mI(41, 2):     6.62     8.01    18.78    90.25    93.06    89.20 prim:    497.09, red:     994.18
UM TTTSOLUTION  1:  87 73(sub) 90(all), mI(41, 2)    6.62    8.01   18.78  90.25  93.06  89.20 pr:    497.09, r:     994.18
UM TTTSOLUTION  2:  88 72(sub) 90(all), mC(27, 2)   20.35    7.95   20.06  90.34 112.55  89.65 pr:   1497.94, r:    2995.88
UM TTTSOLUTION  3:  89 62(sub) 86(all), aP(31, 0)   10.56   17.14   26.14  77.33  89.27  75.92 pr:   4472.09, r:    4472.09
UM TTTSOLUTION  4:  90 70(sub) 85(all), mC(39, 2)   19.55    8.11   13.08  90.97 106.49  89.87 pr:    994.19, r:    1988.38
UM TTTSOLUTION  5:  91 75(sub) 85(all), aP(31, 0)    6.73   16.00   20.39  66.96  86.78  88.77 pr:   2018.22, r:    2018.22
UM TTTSOLUTION  6:  92 73(sub) 75(all), aP(31, 0)    6.53   20.51   24.11  66.38  89.57  87.03 pr:   2954.34, r:    2954.34
UM TTTSOLUTION  7:  93 73(sub) 68(all), aP(44, 0)   18.91   22.00   22.34  94.95  97.32 101.29 pr:   8978.51, r:    8978.51
Peak table: 258(sub) 258(all)
Best cell:    73 indexed, Niggli mI(41, 2):     6.62     8.01    18.78    90.25    93.06    89.20 prim:    497.09, red:     994.18
Make subset: 0.00001
Make T-vectors: 0.03891
Make unit cell: 0.22036
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 23 obs out of 258 (total:258,skipped:0) (8.91%)
   UB - matrix:
       0.000612   -0.002309    0.001089   (  0.000114    0.000085    0.000046 )
      -0.003471    0.000392    0.000552   (  0.000140    0.000105    0.000057 )
      -0.001802   -0.002482   -0.002382   (  0.000080    0.000060    0.000032 )
   M - matrix:
       0.000013    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000017    0.000005   (  0.000001    0.000001    0.000001 )
       0.000003    0.000005    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        7.1(2)   6.79(19) 10.6(3)       
      115(3)   106(3)     88(2)   
      V = 449(20) 
UB fit with 23 obs out of 258 (total:258,skipped:0) (8.91%)
   UB - matrix:
       0.000291   -0.002799    0.000996   (  0.000067    0.000098    0.000022 )
      -0.003122    0.001011    0.000673   (  0.000100    0.000146    0.000032 )
      -0.001899   -0.002792   -0.002428   (  0.000133    0.000194    0.000043 )
   M - matrix:
       0.000013    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000017    0.000005   (  0.000001    0.000001    0.000001 )
       0.000003    0.000005    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        7.1(2)   6.79(19) 10.6(3)       
      115(3)   106(3)     88(2)   
      V = 449(20) 
UB fit with 26 obs out of 258 (total:258,skipped:0) (10.08%)
   UB - matrix:
       0.000302   -0.002764    0.001005   (  0.000044    0.000066    0.000013 )
      -0.003133    0.000966    0.000661   (  0.000061    0.000092    0.000018 )
      -0.001841   -0.002745   -0.002419   (  0.000080    0.000120    0.000023 )
   M - matrix:
       0.000013    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000016    0.000005   (  0.000000    0.000001    0.000000 )
       0.000003    0.000005    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.16(12)   6.88(13) 10.6(2)       
      114(2)     105(2)     88(2)   
      V = 457(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 23 obs out of 258 (total:258,skipped:0) (8.91%)
   UB - matrix:
       0.000291   -0.002799    0.000996   (  0.000067    0.000098    0.000022 )
      -0.003122    0.001011    0.000673   (  0.000100    0.000146    0.000032 )
      -0.001899   -0.002792   -0.002428   (  0.000133    0.000194    0.000043 )
   M - matrix:
       0.000013    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000017    0.000005   (  0.000001    0.000001    0.000001 )
       0.000003    0.000005    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        7.1(2)   6.79(19) 10.6(3)       
      115(3)   106(3)     88(2)   
      V = 449(20) 
   UB - matrix:
       0.003837    0.000238    0.000986   (  0.000055    0.000041    0.000012 )
      -0.000321   -0.003120    0.000666   (  0.000069    0.000052    0.000015 )
       0.000366   -0.001853   -0.002428   (  0.000068    0.000051    0.000015 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 258 (total:258,skipped:0) (10.85%)
    unit cell:
        6.72(9)   7.17(10)  9.94(11)       
      105(1)    104(1)     91(1)     
      V = 447(10) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:39 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: 862 peaks in the peak location table
862 peak locations are merged to 265 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 265 unindexed peaks to the CrysAlis peak table (265 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
247 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 1726737639!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 247(sub) 247(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 247(sub) 247(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10002
Make unit cell: 0.06126
Primitive unit cell refinement
UB fit with 7 obs out of 247 (total:247,skipped:0) (2.83%)
   UB - matrix:
       0.000291   -0.002799    0.000996   (  0.000055    0.000041    0.000012 )
      -0.003122    0.001011    0.000673   (  0.000069    0.000052    0.000015 )
      -0.001899   -0.002792   -0.002428   (  0.000068    0.000051    0.000015 )
   M - matrix:
       0.000011    0.000005    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.5(5)   8.3(4)  10.6(4)       
      112(4)   100(4)   108(5)   
      V = 620(40) 
   UB - matrix:
       0.003651    0.000098    0.000997   (  0.000090    0.000081    0.000006 )
      -0.000104   -0.002908    0.000658   (  0.000069    0.000062    0.000005 )
       0.000261   -0.001985   -0.002425   (  0.000019    0.000017    0.000001 )
   M - matrix:
       0.000013    0.000000    0.000003   (  0.000001    0.000000    0.000000 )
       0.000000    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 247 (total:247,skipped:0) (3.64%)
    unit cell:
        7.21(16)   7.54(13) 10.29(8)       
      109(1)     108(1)     85(2)    
      V = 503(15) 
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 1726737640!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 265(sub) 265(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 32(sub) 28(all), aP(44, 0)    2.46    3.22    4.77  91.53 103.41  93.06 pr:     36.73, r:      36.73
UM TTTSOLUTION  2:   2 30(sub) 29(all), aP(44, 0)    3.88    4.66    4.85  96.76  98.86 113.83 pr:     77.77, r:      77.77
UM TTTSOLUTION  3:   3 32(sub) 28(all), aP(31, 0)    3.77    4.07    4.90  75.23  79.87  71.96 pr:     68.59, r:      68.59
Peak table: 265(sub) 265(all)
Best cell:    32 indexed, Niggli aP(44, 0):     2.46     3.22     4.77    91.53   103.41    93.06 prim:     36.73, red:      36.73
UM TTTSOLUTION  1:   4 73(sub) 91(all), aP(31, 0)    6.58    8.08   18.85  88.97  86.23  88.87 pr:    998.73, r:     998.73
UM TTTSOLUTION  2:   5 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  3:   6 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    73 indexed, Niggli aP(31, 0):     6.58     8.08    18.85    88.97    86.23    88.87 prim:    998.73, red:     998.73
UM TTTSOLUTION  1:   7 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  2:   8 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  3:   9 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.59     7.99    18.77    89.97    92.79    90.43 prim:    987.02, red:     987.02
UM TTTSOLUTION  1:  10 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  2:  11 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  3:  12 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.59     7.99    18.77    89.97    92.79    90.43 prim:    987.02, red:     987.02
UM TTTSOLUTION  1:  13 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  14 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  15 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  16 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  17 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  18 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTTSOLUTION  1:  19 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  20 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  21 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  22 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  23 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  24 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTTSOLUTION  1:  25 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  26 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  27 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  28 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  29 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  30 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTTSOLUTION  1:  31 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  32 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  33 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  34 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  35 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  36 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  38 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  39 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  40 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  41 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  42 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTTSOLUTION  1:  43 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  44 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  45 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  46 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  47 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  48 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  50 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  51 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  52 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  53 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  54 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTTSOLUTION  1:  55 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  56 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  57 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  58 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  59 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  60 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  62 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  63 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  64 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  65 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  66 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
UM TTTSOLUTION  1:  67 66(sub) 91(all), aP(31, 0)    6.73    7.86   10.47  68.78  75.31  89.58 pr:    497.95, r:     497.95
UM TTTSOLUTION  2:  68 68(sub) 90(all), mP(33, 1)    6.59    7.99   18.77  89.97  92.79  90.43 pr:    987.02, r:     987.02
UM TTTSOLUTION  3:  69 65(sub) 89(all), aP(44, 0)   10.67   15.54   22.61 109.98  91.31  91.27 pr:   3518.48, r:    3518.48
UM TTTSOLUTION  4:  70 63(sub) 88(all), aP(31, 0)   13.91   14.57   15.88  69.19  89.52  88.65 pr:   3006.28, r:    3006.28
UM TTTSOLUTION  5:  71 73(sub) 71(all), mC(41, 2)   37.60   16.07    6.58  90.71  93.10  89.55 pr:   1985.08, r:    3970.16
UM TTTSOLUTION  6:  72 70(sub) 64(all), aP(44, 0)    6.93    7.09   18.58  97.55  94.68  95.35 pr:    897.21, r:     897.21
Peak table: 265(sub) 265(all)
Best cell:    66 indexed, Niggli aP(31, 0):     6.73     7.86    10.47    68.78    75.31    89.58 prim:    497.95, red:     497.95
Make subset: 0.00002
Make T-vectors: 0.03214
Make unit cell: 0.14377
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 265 (total:265,skipped:0) (6.42%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 17 obs out of 265 (total:265,skipped:0) (6.42%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 17 obs out of 265 (total:265,skipped:0) (6.42%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
Primitive unit cell refinement
UB fit with 17 obs out of 265 (total:265,skipped:0) (6.42%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 17 obs out of 265 (total:265,skipped:0) (6.42%)
    unit cell:
      3736(4) 308(3)   4100(5)       
        36(3)  75.3(9)   90(2) 
      V = 0(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:40 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: 901 peaks in the peak location table
901 peak locations are merged to 274 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 274 unindexed peaks to the CrysAlis peak table (274 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
256 peak differences on 89 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737640!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 256(sub) 256(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 256(sub) 256(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09327
Make unit cell: 0.04427
Primitive unit cell refinement
UB fit with 35 obs out of 256 (total:256,skipped:0) (13.67%)
   UB - matrix:
       0.000648    0.003428   -0.001094   (  0.000090    0.000081    0.000006 )
      -0.003426    0.000193   -0.000558   (  0.000069    0.000062    0.000005 )
      -0.001681    0.000186    0.002370   (  0.000019    0.000017    0.000001 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.84(13)  8.03(8) 10.53(8)       
      68.1(8)   74(1)    88(1)    
      V = 516(11) 
   UB - matrix:
       0.000576    0.003362   -0.001087   (  0.000049    0.000036    0.000006 )
      -0.003364    0.000233   -0.000565   (  0.000071    0.000052    0.000008 )
      -0.001716    0.000166    0.002373   (  0.000037    0.000027    0.000004 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 35 obs out of 256 (total:256,skipped:0) (13.67%)
    unit cell:
       6.84(13)  8.03(8) 10.53(8)       
      68.1(8)   74(1)    88(1)    
      V = 516(11) 
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 1726737640!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 274(sub) 274(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:   2 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  3:   3 72(sub) 87(all), mP(35, 1)   13.34    7.99   19.59  90.12 106.76  89.04 pr:   1999.72, r:    1999.72
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTTSOLUTION  1:   4 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:   5 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:   6 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:   7 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:   8 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:   9 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTTSOLUTION  1:  10 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  11 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  12 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  13 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  14 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  15 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTTSOLUTION  1:  16 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  17 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  18 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  19 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  20 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  21 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  23 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  24 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  25 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  26 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  27 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTTSOLUTION  1:  28 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  29 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  30 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  31 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  32 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  33 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  35 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  36 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  37 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  38 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  39 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTTSOLUTION  1:  40 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  41 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  42 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  43 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  44 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  45 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  47 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  48 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  49 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  50 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  51 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
UM TTTSOLUTION  1:  52 72(sub) 92(all), mI(41, 2)    6.57    8.01   18.79  89.68  93.12  90.50 pr:    493.54, r:     987.08
UM TTTSOLUTION  2:  53 70(sub) 90(all), aP(31, 0)   10.28   10.47   14.76  72.92  79.82  81.59 pr:   1487.28, r:    1487.28
UM TTTSOLUTION  3:  54 75(sub) 90(all), aP(31, 0)    6.66   15.57   30.39  75.83  88.74  80.75 pr:   3013.80, r:    3013.80
UM TTTSOLUTION  4:  55 71(sub) 87(all), mC(39, 2)   19.56    8.04   13.26  89.07 106.37  89.88 pr:   1000.58, r:    2001.15
UM TTTSOLUTION  5:  56 74(sub) 83(all), aP(44, 0)   11.09   13.60   17.58  91.72 104.27 104.03 pr:   2481.03, r:    2481.03
UM TTTSOLUTION  6:  57 73(sub) 72(all), mC(41, 2)   37.61   16.11    6.59  90.80  93.16  89.57 pr:   1992.00, r:    3983.99
Peak table: 274(sub) 274(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.57     8.01    18.79    89.68    93.12    90.50 prim:    493.54, red:     987.08
Make subset: 0.00002
Make T-vectors: 0.02622
Make unit cell: 0.10545
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 274 (total:274,skipped:0) (6.20%)
   UB - matrix:
       0.000609    0.003397   -0.001090   (  0.000049    0.000036    0.000006 )
      -0.003503    0.000142   -0.000548   (  0.000071    0.000052    0.000008 )
      -0.001797    0.000103    0.002381   (  0.000037    0.000027    0.000004 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(12)  8.01(8) 10.56(8)       
      67.9(8)   75(1)    89(1)    
      V = 494(11) 
UB fit with 17 obs out of 274 (total:274,skipped:0) (6.20%)
   UB - matrix:
       0.000609    0.003397   -0.001090   (  0.000049    0.000036    0.000006 )
      -0.003503    0.000142   -0.000548   (  0.000071    0.000052    0.000008 )
      -0.001797    0.000103    0.002381   (  0.000037    0.000027    0.000004 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(12)  8.01(8) 10.56(8)       
      67.9(8)   75(1)    89(1)    
      V = 494(11) 
UB fit with 17 obs out of 274 (total:274,skipped:0) (6.20%)
   UB - matrix:
       0.000609    0.003397   -0.001090   (  0.000049    0.000036    0.000006 )
      -0.003503    0.000142   -0.000548   (  0.000071    0.000052    0.000008 )
      -0.001797    0.000103    0.002381   (  0.000037    0.000027    0.000004 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(12)  8.01(8) 10.56(8)       
      67.9(8)   75(1)    89(1)    
      V = 494(11) 
Primitive unit cell refinement
UB fit with 17 obs out of 274 (total:274,skipped:0) (6.20%)
   UB - matrix:
       0.000609    0.003397   -0.001090   (  0.000049    0.000036    0.000006 )
      -0.003503    0.000142   -0.000548   (  0.000071    0.000052    0.000008 )
      -0.001797    0.000103    0.002381   (  0.000037    0.000027    0.000004 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(12)  8.01(8) 10.56(8)       
      67.9(8)   75(1)    89(1)    
      V = 494(11) 
   No constraint
   UB - matrix:
      -0.000387    0.002540    0.000514   (  0.000273    0.000274    0.000018 )
       0.003544   -0.000291    0.000266   (  0.000253    0.000255    0.000017 )
       0.000589    0.001226   -0.001198   (  0.000161    0.000162    0.000011 )
   M - matrix:
       0.000013   -0.000001    0.000000   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000008   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000387    0.002540    0.000514   (  0.000273    0.000274    0.000018 )
       0.003544   -0.000291    0.000266   (  0.000253    0.000255    0.000017 )
       0.000589    0.001226   -0.001198   (  0.000161    0.000162    0.000011 )
   M - matrix:
       0.000118    0.000098    0.000006   (  0.000044    0.000043    0.000003 )
       0.000098    0.000099    0.000005   (  0.000043    0.000041    0.000003 )
       0.000006    0.000005    0.000002   (  0.000003    0.000003    0.000000 )
UB fit with 23 obs out of 274 (total:274,skipped:0) (8.39%)
    unit cell:
       7.0(5)  8.9(7) 18.9(8)       
      86(5)   90(4)   83(6)   
      V = 1172(130) 
    unit cell:
       9(40)   10(50)   31(6)          
      94(110) 97(120) 153(1600) 
      V = 1172(9000) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:41 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: 962 peaks in the peak location table
962 peak locations are merged to 288 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 288 unindexed peaks to the CrysAlis peak table (288 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
270 peak differences on 93 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737641!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 270(sub) 270(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 270(sub) 270(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10451
Make unit cell: 0.04668
Primitive unit cell refinement
UB fit with 34 obs out of 270 (total:270,skipped:0) (12.59%)
   UB - matrix:
       0.000609    0.003397   -0.001090   (  0.000273    0.000274    0.000018 )
      -0.003503    0.000142   -0.000548   (  0.000253    0.000255    0.000017 )
      -0.001797    0.000103    0.002381   (  0.000161    0.000162    0.000011 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000001    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:
       6.78(13)  7.97(11) 10.54(10)       
      68(1)     74(1)     89(1)     
      V = 507(13) 
   No constraint
   UB - matrix:
       0.000033    0.002781    0.000541   (  0.000047    0.000035    0.000003 )
       0.003601   -0.000024    0.000284   (  0.000069    0.000051    0.000004 )
       0.000567    0.001322   -0.001189   (  0.000020    0.000015    0.000001 )
   M - matrix:
       0.000013    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000009   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000033    0.002781    0.000541   (  0.000047    0.000035    0.000003 )
       0.003601   -0.000024    0.000284   (  0.000069    0.000051    0.000004 )
       0.000567    0.001322   -0.001189   (  0.000020    0.000015    0.000001 )
   M - matrix:
       0.000011    0.000002    0.000001   (  0.000002    0.000002    0.000000 )
       0.000002    0.000009   -0.000000   (  0.000002    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 270 (total:270,skipped:0) (13.33%)
    unit cell:
       6.92(12)  8.17(8) 18.83(8)       
      88.6(5)   94.4(7)  94(1)    
      V = 1059(20) 
    unit cell:
       7.4(8)   8.3(6)  18.08(13)       
      83(3)   100(3)   104(11)    
      V = 1059(140) 
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 1726737641!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 288(sub) 288(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 288(sub) 288(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 30(sub) 39(all), mP(33, 1)    2.22    3.22    4.93  90.65 101.15  90.67 pr:     34.51, r:      34.51
UM TTTSOLUTION  2:   2 32(sub) 32(all), aP(31, 0)    3.74    4.10    4.91  77.74  81.17  69.76 pr:     68.89, r:      68.89
UM TTTSOLUTION  3:   3 23(sub) 29(all), aP(31, 0)    3.81    4.64    4.94  74.34  79.14  66.51 pr:     76.75, r:      76.75
Peak table: 288(sub) 288(all)
Best cell:    30 indexed, Niggli mP(33, 1):     2.22     3.22     4.93    90.65   101.15    90.67 prim:     34.51, red:      34.51
UM TTTSOLUTION  1:   4 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTTSOLUTION  1:   5 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTTSOLUTION  1:   6 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTTSOLUTION  1:   7 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTTSOLUTION  1:   9 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTTSOLUTION  1:  11 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
UM TTTSOLUTION  2:  12 70(sub) 90(all), mI(39, 2)   13.34    7.99   19.59  90.29 106.95  89.05 pr:    998.18, r:    1996.35
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
UM TTTSOLUTION  2:  14 70(sub) 90(all), mI(39, 2)   13.34    7.99   19.59  90.29 106.95  89.05 pr:    998.18, r:    1996.35
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
UM TTTSOLUTION  1:  15 75(sub) 95(all), mI(41, 2)    6.70    7.86   18.81  89.63  93.59  90.26 pr:    494.49, r:     988.97
UM TTTSOLUTION  2:  16 70(sub) 90(all), mI(39, 2)   13.34    7.99   19.59  90.29 106.95  89.05 pr:    998.18, r:    1996.35
Peak table: 288(sub) 288(all)
Best cell:    75 indexed, Niggli mI(41, 2):     6.70     7.86    18.81    89.63    93.59    90.26 prim:    494.49, red:     988.97
Make subset: 0.00002
Make T-vectors: 0.04162
Make unit cell: 0.08818
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 23 obs out of 288 (total:288,skipped:0) (7.99%)
   UB - matrix:
       0.000673    0.003444   -0.001096   (  0.000047    0.000035    0.000003 )
      -0.003434    0.000192   -0.000556   (  0.000069    0.000051    0.000004 )
      -0.001735    0.000152    0.002375   (  0.000020    0.000015    0.000001 )
   M - matrix:
       0.000013   -0.000000   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.1(3)  8.1(3) 10.7(2)       
      69(3)   76(2)   84(3)   
      V = 561(30) 
UB fit with 23 obs out of 288 (total:288,skipped:0) (7.99%)
   UB - matrix:
       0.000482    0.003251   -0.000982   (  0.000179    0.000148    0.000074 )
      -0.003241    0.000440   -0.000659   (  0.000139    0.000115    0.000057 )
      -0.001641    0.000281    0.002270   (  0.000073    0.000060    0.000030 )
   M - matrix:
       0.000013   -0.000000   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.1(3)  8.1(3) 10.7(2)       
      69(3)   76(2)   84(3)   
      V = 561(30) 
UB fit with 23 obs out of 288 (total:288,skipped:0) (7.99%)
   UB - matrix:
       0.000482    0.003251   -0.000982   (  0.000179    0.000148    0.000074 )
      -0.003241    0.000440   -0.000659   (  0.000139    0.000115    0.000057 )
      -0.001641    0.000281    0.002270   (  0.000073    0.000060    0.000030 )
   M - matrix:
       0.000015   -0.000000   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000010   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.79(17)  8.5(2) 10.80(19)       
      70(2)     73(2)   84(2)     
      V = 557(20) 
Primitive unit cell refinement
UB fit with 23 obs out of 288 (total:288,skipped:0) (7.99%)
   UB - matrix:
       0.000673    0.003444   -0.001096   (  0.000179    0.000148    0.000074 )
      -0.003434    0.000192   -0.000556   (  0.000139    0.000115    0.000057 )
      -0.001735    0.000152    0.002375   (  0.000073    0.000060    0.000030 )
   M - matrix:
       0.000013   -0.000000   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.1(3)  8.1(3) 10.7(2)       
      69(3)   76(2)   84(3)   
      V = 561(30) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000125    0.002896    0.000548   (  0.000179    0.000148    0.000074 )
       0.003712   -0.000086    0.000278   (  0.000139    0.000115    0.000057 )
       0.000547    0.001339   -0.001187   (  0.000073    0.000060    0.000030 )
   M - matrix:
       0.000013   -0.000000   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000011   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000002   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000125    0.002896    0.000548   (  0.000179    0.000148    0.000074 )
       0.003712   -0.000086    0.000278   (  0.000139    0.000115    0.000057 )
       0.000547    0.001339   -0.001187   (  0.000073    0.000060    0.000030 )
   M - matrix:
       0.000011    0.000002    0.000001   (  0.000002    0.000002    0.000000 )
       0.000002    0.000009   -0.000000   (  0.000002    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 288 (total:288,skipped:0) (5.90%)
    unit cell:
       6.7(2)  7.9(4) 18.8(6)       
      90(3)   94(3)   90(3)   
      V = 989(60) 
    unit cell:
       7.2(7)   8.1(6)  17.67(12)       
      83(3)   100(3)   104(11)    
      V = 989(120) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:41 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:41 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: 991 peaks in the peak location table
991 peak locations are merged to 296 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 296 unindexed peaks to the CrysAlis peak table (296 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
278 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 1726737641!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 278(sub) 278(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 278(sub) 278(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.11672
Make unit cell: 0.04442
Primitive unit cell refinement
UB fit with 34 obs out of 278 (total:278,skipped:0) (12.23%)
   UB - matrix:
       0.000673    0.003444   -0.001096   (  0.000179    0.000148    0.000074 )
      -0.003434    0.000192   -0.000556   (  0.000139    0.000115    0.000057 )
      -0.001735    0.000152    0.002375   (  0.000073    0.000060    0.000030 )
   M - matrix:
       0.000014    0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.87(7)  8.14(7) 10.43(6)       
      68.9(7)  75.5(7)  86.5(8)  
      V = 527(8) 
   No constraint
   UB - matrix:
      -0.000042    0.002837    0.000544   (  0.000034    0.000025    0.000002 )
       0.003721   -0.000102    0.000278   (  0.000053    0.000040    0.000003 )
       0.000578    0.001312   -0.001190   (  0.000020    0.000015    0.000001 )
   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:
      -0.000042    0.002837    0.000544   (  0.000034    0.000025    0.000002 )
       0.003721   -0.000102    0.000278   (  0.000053    0.000040    0.000003 )
       0.000578    0.001312   -0.001190   (  0.000020    0.000015    0.000001 )
   M - matrix:
       0.000017   -0.000002    0.000000   (  0.000002    0.000001    0.000000 )
      -0.000002    0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 278 (total:278,skipped:0) (12.95%)
    unit cell:
       6.68(9)  8.03(5) 18.81(7)       
      89.3(4)  93.7(6)  91.3(8)  
      V = 1006(16) 
    unit cell:
       6.5(3)  7.9(4) 19.75(4)       
      90(1)   93(1)   83(6)    
      V = 1006(70) 
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 1726737642!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 296(sub) 296(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 296(sub) 296(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:   2 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTTSOLUTION  1:   3 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:   4 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTTSOLUTION  1:   5 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:   6 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTTSOLUTION  1:   7 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:   8 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:  10 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTTSOLUTION  1:  11 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:  12 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:  14 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTTSOLUTION  1:  15 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:  16 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 33(sub) 31(all), aP(31, 0)    3.86    4.85    7.01  86.24  81.52  84.26 pr:    129.00, r:     129.00
UM TTTSOLUTION  2:  18 30(sub) 31(all), aP(31, 0)    3.91    5.07    7.62  79.81  78.31  81.29 pr:    144.67, r:     144.67
Peak table: 296(sub) 296(all)
Best cell:    33 indexed, Niggli aP(31, 0):     3.86     4.85     7.01    86.24    81.52    84.26 prim:    129.00, red:     129.00
UM TTTSOLUTION  1:  19 77(sub) 97(all), mI(41, 2)    6.56    8.04   18.79  89.59  93.14  90.65 pr:    494.91, r:     989.81
Peak table: 296(sub) 296(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.04    18.79    89.59    93.14    90.65 prim:    494.91, red:     989.81
UM TTTSOLUTION  1:  20 77(sub) 97(all), mI(41, 2)    6.56    8.04   18.79  89.59  93.14  90.65 pr:    494.91, r:     989.81
Peak table: 296(sub) 296(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.04    18.79    89.59    93.14    90.65 prim:    494.91, red:     989.81
UM TTTSOLUTION  1:  21 77(sub) 97(all), mI(41, 2)    6.56    8.04   18.79  89.59  93.14  90.65 pr:    494.91, r:     989.81
Peak table: 296(sub) 296(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.04    18.79    89.59    93.14    90.65 prim:    494.91, red:     989.81
UM TTTSOLUTION  1:  22 77(sub) 97(all), mI(41, 2)    6.56    8.04   18.79  89.59  93.14  90.65 pr:    494.91, r:     989.81
Peak table: 296(sub) 296(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.04    18.79    89.59    93.14    90.65 prim:    494.91, red:     989.81
Make subset: 0.00002
Make T-vectors: 0.05996
Make unit cell: 0.10174
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 23 obs out of 296 (total:296,skipped:0) (7.77%)
   UB - matrix:
       0.000594    0.003384   -0.001089   (  0.000034    0.000025    0.000002 )
      -0.003506    0.000138   -0.000549   (  0.000053    0.000040    0.000003 )
      -0.001805    0.000097    0.002383   (  0.000020    0.000015    0.000001 )
   M - matrix:
       0.000021    0.000007   -0.000007   (  0.000002    0.000001    0.000001 )
       0.000007    0.000018   -0.000008   (  0.000001    0.000002    0.000001 )
      -0.000007   -0.000008    0.000010   (  0.000001    0.000001    0.000000 )
    unit cell:
       6.3(4)  7.4(3) 10.9(4)       
      59(4)   67(5)   94(4)   
      V = 376(30) 
UB fit with 23 obs out of 296 (total:296,skipped:0) (7.77%)
   UB - matrix:
       0.001438    0.004176   -0.001502   (  0.000181    0.000183    0.000078 )
      -0.003613    0.000142   -0.000457   (  0.000242    0.000243    0.000104 )
      -0.002476   -0.000517    0.002682   (  0.000120    0.000121    0.000052 )
   M - matrix:
       0.000021    0.000007   -0.000007   (  0.000002    0.000001    0.000001 )
       0.000007    0.000018   -0.000008   (  0.000001    0.000002    0.000001 )
      -0.000007   -0.000008    0.000010   (  0.000001    0.000001    0.000000 )
    unit cell:
       6.3(4)  7.4(3) 10.9(4)       
      59(4)   67(5)   94(4)   
      V = 376(30) 
UB fit with 30 obs out of 296 (total:296,skipped:0) (10.14%)
   UB - matrix:
       0.001195    0.003950   -0.001397   (  0.000122    0.000101    0.000053 )
      -0.003873   -0.000122   -0.000344   (  0.000118    0.000098    0.000051 )
      -0.002494   -0.000580    0.002684   (  0.000086    0.000071    0.000037 )
   M - matrix:
       0.000023    0.000007   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000007    0.000016   -0.000007   (  0.000001    0.000001    0.000000 )
      -0.000007   -0.000007    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.06(18)  7.7(2) 10.9(2)       
      60(2)     68(2)   96(2)   
      V = 385(17) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 23 obs out of 296 (total:296,skipped:0) (7.77%)
   UB - matrix:
       0.001438    0.004176   -0.001502   (  0.000181    0.000183    0.000078 )
      -0.003613    0.000142   -0.000457   (  0.000242    0.000243    0.000104 )
      -0.002476   -0.000517    0.002682   (  0.000120    0.000121    0.000052 )
   M - matrix:
       0.000021    0.000007   -0.000007   (  0.000002    0.000001    0.000001 )
       0.000007    0.000018   -0.000008   (  0.000001    0.000002    0.000001 )
      -0.000007   -0.000008    0.000010   (  0.000001    0.000001    0.000000 )
    unit cell:
       6.3(4)  7.4(3) 10.9(4)       
      59(4)   67(5)   94(4)   
      V = 376(30) 
   UB - matrix:
      -0.000193    0.002561   -0.001407   (  0.000066    0.000047    0.000047 )
      -0.004108   -0.000383   -0.000449   (  0.000085    0.000060    0.000060 )
       0.000144    0.002069    0.002728   (  0.000052    0.000037    0.000037 )
   M - matrix:
       0.000017    0.000001    0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011    0.000002   (  0.000000    0.000000    0.000000 )
       0.000003    0.000002    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 33 obs out of 296 (total:296,skipped:0) (11.15%)
    unit cell:
        6.23(13)   7.77(12)  8.42(11)       
      102(1)     100(1)     94(1)     
      V = 391(11) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:42 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: 1018 peaks in the peak location table
1018 peak locations are merged to 303 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 303 unindexed peaks to the CrysAlis peak table (303 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
285 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 1726737642!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 285(sub) 285(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.12528
Make unit cell: 0.05415
Primitive unit cell refinement
UB fit with 3 obs out of 285 (total:285,skipped:0) (1.05%)
   UB - matrix:
       0.001438    0.004176   -0.001502   (  0.000066    0.000047    0.000047 )
      -0.003613    0.000142   -0.000457   (  0.000085    0.000060    0.000060 )
      -0.002476   -0.000517    0.002682   (  0.000052    0.000037    0.000037 )
   M - matrix:
       0.000017    0.000001    0.000003   (  0.000001    0.000000    0.000000 )
       0.000001    0.000011    0.000002   (  0.000000    0.000000    0.000000 )
       0.000003    0.000002    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.30(16)  7.41(10) 10.85(19)       
      59(2)     67(2)     94(1)     
      V = 376(12) 
? singular matrix due to nobs<3 (nobs:2,count:285,pRefineOrientODX_CRY)
UB fit with 2 obs out of 285 (total:285,skipped:0) (0.70%)
    unit cell:
       6.30(13)   7.41(11)  8.35(11)       
      99(1)     100(1)     94(1)     
      V = 376(11) 
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 1726737642!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 303(sub) 303(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.69     4.14     4.90   108.23    96.61    92.06 prim:     70.35, red:      70.35
UM TTTSOLUTION  1:   2 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.69     4.14     4.90   108.23    96.61    92.06 prim:     70.35, red:      70.35
UM TTTSOLUTION  1:   3 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.69     4.14     4.90   108.23    96.61    92.06 prim:     70.35, red:      70.35
UM TTTSOLUTION  1:   4 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.69     4.14     4.90   108.23    96.61    92.06 prim:     70.35, red:      70.35
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:   6 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTTSOLUTION  1:   7 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.69     4.14     4.90   108.23    96.61    92.06 prim:     70.35, red:      70.35
UM TTTSOLUTION  1:   8 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:   9 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTTSOLUTION  1:  10 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  11 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTTSOLUTION  1:  12 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  13 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTTSOLUTION  1:  14 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  15 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  17 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTTSOLUTION  1:  18 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  19 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  21 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
UM TTTSOLUTION  1:  22 23(sub) 31(all), aP(44, 0)    3.47    4.57    5.06  94.56 102.47  90.59 pr:     78.06, r:      78.06
UM TTTSOLUTION  2:  23 30(sub) 29(all), aP(44, 0)    3.69    4.14    4.90 108.23  96.61  92.06 pr:     70.35, r:      70.35
Peak table: 303(sub) 303(all)
Best cell:    23 indexed, Niggli aP(44, 0):     3.47     4.57     5.06    94.56   102.47    90.59 prim:     78.06, red:      78.06
Make subset: 0.00002
Make T-vectors: 0.04038
Make unit cell: 0.06094
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 303 (total:303,skipped:0) (7.26%)
   UB - matrix:
       0.006588    0.000771    0.003226   (  0.000066    0.000047    0.000047 )
      -0.003385    0.001183    0.003849   (  0.000085    0.000060    0.000060 )
      -0.000016   -0.005332    0.000878   (  0.000052    0.000037    0.000037 )
   M - matrix:
       0.000065    0.000010    0.000014   (  0.000002    0.000002    0.000002 )
       0.000010    0.000038    0.000002   (  0.000002    0.000004    0.000002 )
       0.000014    0.000002    0.000019   (  0.000002    0.000002    0.000002 )
    unit cell:
       3.44(13)   4.2(2)   6.3(2)       
      89(5)     113(4)   101(5)   
      V = 82(6) 
UB fit with 22 obs out of 303 (total:303,skipped:0) (7.26%)
   UB - matrix:
       0.006805    0.001019    0.003568   (  0.000126    0.000174    0.000194 )
      -0.004343   -0.000207    0.002400   (  0.000112    0.000154    0.000172 )
      -0.000329   -0.006053    0.000217   (  0.000240    0.000330    0.000369 )
   M - matrix:
       0.000065    0.000010    0.000014   (  0.000002    0.000002    0.000002 )
       0.000010    0.000038    0.000002   (  0.000002    0.000004    0.000002 )
       0.000014    0.000002    0.000019   (  0.000002    0.000002    0.000002 )
    unit cell:
       3.44(13)   4.2(2)   6.3(2)       
      89(5)     113(4)   101(5)   
      V = 82(6) 
UB fit with 25 obs out of 303 (total:303,skipped:0) (8.25%)
   UB - matrix:
       0.006756    0.000966    0.003458   (  0.000087    0.000112    0.000127 )
      -0.004371   -0.000283    0.002359   (  0.000089    0.000114    0.000129 )
      -0.000317   -0.006091    0.000183   (  0.000199    0.000255    0.000289 )
   M - matrix:
       0.000065    0.000010    0.000013   (  0.000001    0.000002    0.000001 )
       0.000010    0.000038    0.000002   (  0.000002    0.000003    0.000002 )
       0.000013    0.000002    0.000018   (  0.000001    0.000002    0.000001 )
    unit cell:
       3.44(9)   4.15(18)   6.49(18)       
      89(4)    112(3)     101(4)     
      V = 84(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 22 obs out of 303 (total:303,skipped:0) (7.26%)
   UB - matrix:
       0.006805    0.001019    0.003568   (  0.000126    0.000174    0.000194 )
      -0.004343   -0.000207    0.002400   (  0.000112    0.000154    0.000172 )
      -0.000329   -0.006053    0.000217   (  0.000240    0.000330    0.000369 )
   M - matrix:
       0.000065    0.000010    0.000014   (  0.000002    0.000002    0.000002 )
       0.000010    0.000038    0.000002   (  0.000002    0.000004    0.000002 )
       0.000014    0.000002    0.000019   (  0.000002    0.000002    0.000002 )
    unit cell:
       3.44(13)   4.2(2)   6.3(2)       
      89(5)     113(4)   101(5)   
      V = 82(6) 
   UB - matrix:
      -0.003299    0.000966   -0.003458   (  0.000045    0.000112    0.000127 )
       0.006729   -0.000283   -0.002359   (  0.000046    0.000114    0.000129 )
       0.000500   -0.006091   -0.000183   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000056   -0.000008   -0.000005   (  0.000001    0.000001    0.000001 )
      -0.000008    0.000038   -0.000002   (  0.000001    0.000003    0.000002 )
      -0.000005   -0.000002    0.000018   (  0.000001    0.000002    0.000001 )
UB fit with 26 obs out of 303 (total:303,skipped:0) (8.58%)
    unit cell:
       3.44(7)  4.15(18)  6.08(16)       
      85(4)    81(2)     79(3)     
      V = 84(4) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:43 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: 1059 peaks in the peak location table
1059 peak locations are merged to 314 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 314 unindexed peaks to the CrysAlis peak table (314 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
295 peak differences on 101 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737643!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.13662
Make unit cell: 0.04688
Primitive unit cell refinement
UB fit with 5 obs out of 295 (total:295,skipped:0) (1.69%)
   UB - matrix:
       0.006805    0.001019    0.003568   (  0.000045    0.000112    0.000127 )
      -0.004343   -0.000207    0.002400   (  0.000046    0.000114    0.000129 )
      -0.000329   -0.006053    0.000217   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000056   -0.000008   -0.000005   (  0.000001    0.000001    0.000001 )
      -0.000008    0.000038   -0.000002   (  0.000001    0.000003    0.000002 )
      -0.000005   -0.000002    0.000018   (  0.000001    0.000002    0.000001 )
    unit cell:
       3.44(9)   4.17(18)   6.35(16)       
      89(3)    113(2)     101(4)     
      V = 82(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 295 (total:295,skipped:0) (1.69%)
    unit cell:
       3.44(7)  4.17(18)  5.92(15)       
      84(3)    81(2)     79(3)     
      V = 82(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 1726737643!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 314(sub) 314(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTTSOLUTION  1:   2 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTTSOLUTION  1:   3 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
UM TTTSOLUTION  2:   4 23(sub) 33(all), aP(31, 0)    3.36    3.86    5.21  89.00  75.72  75.85 pr:     63.48, r:      63.48
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTTSOLUTION  1:   5 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTTSOLUTION  1:   7 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTTSOLUTION  1:   9 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
UM TTTSOLUTION  2:  10 30(sub) 33(all), aP(31, 0)    3.44    3.93    5.05  89.76  79.71  84.35 pr:     66.71, r:      66.71
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
UM TTTSOLUTION  2:  12 30(sub) 33(all), aP(31, 0)    3.44    3.93    5.05  89.76  79.71  84.35 pr:     66.71, r:      66.71
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
UM TTTSOLUTION  1:  13 33(sub) 43(all), aP(44, 0)    2.68    2.78    5.25 104.86  93.80 107.24 pr:     35.68, r:      35.68
UM TTTSOLUTION  2:  14 30(sub) 33(all), aP(31, 0)    3.44    3.93    5.05  89.76  79.71  84.35 pr:     66.71, r:      66.71
Peak table: 314(sub) 314(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.68     2.78     5.25   104.86    93.80   107.24 prim:     35.68, red:      35.68
Make subset: 0.00001
Make T-vectors: 0.03192
Make unit cell: 0.07079
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 314 (total:314,skipped:0) (5.41%)
   UB - matrix:
      -0.001033    0.008316    0.002829   (  0.000045    0.000112    0.000127 )
      -0.002078   -0.004192    0.003675   (  0.000046    0.000114    0.000129 )
       0.009647    0.003289    0.001889   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000056   -0.000008   -0.000005   (  0.000001    0.000001    0.000001 )
      -0.000008    0.000038   -0.000002   (  0.000001    0.000003    0.000002 )
      -0.000005   -0.000002    0.000018   (  0.000001    0.000002    0.000001 )
    unit cell:
        2.68(5)  2.78(5)   5.25(14)       
      105(2)    94(3)    107(2)     
      V = 36(1) 
UB fit with 17 obs out of 314 (total:314,skipped:0) (5.41%)
   UB - matrix:
      -0.001033    0.008316    0.002829   (  0.000045    0.000112    0.000127 )
      -0.002078   -0.004192    0.003675   (  0.000046    0.000114    0.000129 )
       0.009647    0.003289    0.001889   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000056   -0.000008   -0.000005   (  0.000001    0.000001    0.000001 )
      -0.000008    0.000038   -0.000002   (  0.000001    0.000003    0.000002 )
      -0.000005   -0.000002    0.000018   (  0.000001    0.000002    0.000001 )
    unit cell:
        2.68(5)  2.78(5)   5.25(14)       
      105(2)    94(3)    107(2)     
      V = 36(1) 
UB fit with 17 obs out of 314 (total:314,skipped:0) (5.41%)
   UB - matrix:
      -0.001033    0.008316    0.002829   (  0.000045    0.000112    0.000127 )
      -0.002078   -0.004192    0.003675   (  0.000046    0.000114    0.000129 )
       0.009647    0.003289    0.001889   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000056   -0.000008   -0.000005   (  0.000001    0.000001    0.000001 )
      -0.000008    0.000038   -0.000002   (  0.000001    0.000003    0.000002 )
      -0.000005   -0.000002    0.000018   (  0.000001    0.000002    0.000001 )
    unit cell:
        2.68(5)  2.78(5)   5.25(14)       
      105(2)    94(3)    107(2)     
      V = 36(1) 
Primitive unit cell refinement
UB fit with 17 obs out of 314 (total:314,skipped:0) (5.41%)
   UB - matrix:
      -0.001033    0.008316    0.002829   (  0.000045    0.000112    0.000127 )
      -0.002078   -0.004192    0.003675   (  0.000046    0.000114    0.000129 )
       0.009647    0.003289    0.001889   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000056   -0.000008   -0.000005   (  0.000001    0.000001    0.000001 )
      -0.000008    0.000038   -0.000002   (  0.000001    0.000003    0.000002 )
      -0.000005   -0.000002    0.000018   (  0.000001    0.000002    0.000001 )
    unit cell:
        2.68(5)  2.78(5)   5.25(14)       
      105(2)    94(3)    107(2)     
      V = 36(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 17 obs out of 314 (total:314,skipped:0) (5.41%)
    unit cell:
        2.68(5)  2.78(5)   5.25(14)       
      105(2)    94(3)    107(2)     
      V = 36(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:43 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: 1077 peaks in the peak location table
1077 peak locations are merged to 320 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 320 unindexed peaks to the CrysAlis peak table (320 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
301 peak differences on 103 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737643!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 301(sub) 301(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.14760
Make unit cell: 0.06072
Primitive unit cell refinement
UB fit with 11 obs out of 301 (total:301,skipped:0) (3.65%)
   UB - matrix:
      -0.001033    0.008316    0.002829   (  0.000045    0.000112    0.000127 )
      -0.002078   -0.004192    0.003675   (  0.000046    0.000114    0.000129 )
       0.009647    0.003289    0.001889   (  0.000104    0.000255    0.000289 )
   M - matrix:
       0.000097    0.000020    0.000008   (  0.000003    0.000010    0.000002 )
       0.000020    0.000079    0.000016   (  0.000010    0.000011    0.000003 )
       0.000008    0.000016    0.000025   (  0.000002    0.000003    0.000001 )
    unit cell:
        2.63(10)  3.09(15)   5.5(2)       
      110(4)     95(5)     100(5)   
      V = 40(3) 
   UB - matrix:
      -0.001075    0.008026    0.002827   (  0.000097    0.000597    0.000090 )
      -0.002020   -0.003039    0.003589   (  0.000062    0.000380    0.000057 )
       0.009568    0.002326    0.001930   (  0.000164    0.001007    0.000151 )
   M - matrix:
       0.000097    0.000020    0.000008   (  0.000003    0.000010    0.000002 )
       0.000020    0.000079    0.000016   (  0.000010    0.000011    0.000003 )
       0.000008    0.000016    0.000025   (  0.000002    0.000003    0.000001 )
UB fit with 11 obs out of 301 (total:301,skipped:0) (3.65%)
    unit cell:
        2.63(10)  3.09(15)   5.5(2)       
      110(4)     95(5)     100(5)   
      V = 40(3) 
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 1726737644!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 320(sub) 320(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 320(sub) 320(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 320(sub) 320(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 320(sub) 320(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 320(sub) 320(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 320(sub) 320(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 320(sub) 320(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 34(sub) 45(all), aP(44, 0)    2.69    2.77    5.26 104.99  93.16 108.33 pr:     35.52, r:      35.52
Peak table: 320(sub) 320(all)
Best cell:    34 indexed, Niggli aP(44, 0):     2.69     2.77     5.26   104.99    93.16   108.33 prim:     35.52, red:      35.52
UM TTTSOLUTION  1:   2 34(sub) 45(all), aP(44, 0)    2.69    2.77    5.26 104.99  93.16 108.33 pr:     35.52, r:      35.52
Peak table: 320(sub) 320(all)
Best cell:    34 indexed, Niggli aP(44, 0):     2.69     2.77     5.26   104.99    93.16   108.33 prim:     35.52, red:      35.52
UM TTTSOLUTION  1:   3 34(sub) 45(all), aP(44, 0)    2.69    2.77    5.26 104.99  93.16 108.33 pr:     35.52, r:      35.52
Peak table: 320(sub) 320(all)
Best cell:    34 indexed, Niggli aP(44, 0):     2.69     2.77     5.26   104.99    93.16   108.33 prim:     35.52, red:      35.52
UM TTTSOLUTION  1:   4 34(sub) 45(all), aP(44, 0)    2.69    2.77    5.26 104.99  93.16 108.33 pr:     35.52, r:      35.52
Peak table: 320(sub) 320(all)
Best cell:    34 indexed, Niggli aP(44, 0):     2.69     2.77     5.26   104.99    93.16   108.33 prim:     35.52, red:      35.52
Make subset: 0.00002
Make T-vectors: 0.04710
Make unit cell: 0.02760
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 320 (total:320,skipped:0) (5.31%)
   UB - matrix:
      -0.001030    0.008344    0.002823   (  0.000097    0.000597    0.000090 )
      -0.002085   -0.004218    0.003677   (  0.000062    0.000380    0.000057 )
       0.009678    0.003476    0.001857   (  0.000164    0.001007    0.000151 )
   M - matrix:
       0.000097    0.000020    0.000008   (  0.000003    0.000010    0.000002 )
       0.000020    0.000079    0.000016   (  0.000010    0.000011    0.000003 )
       0.000008    0.000016    0.000025   (  0.000002    0.000003    0.000001 )
    unit cell:
        2.69(11)  2.77(12)   5.26(18)       
      105(3)     93(4)     108(5)     
      V = 36(2) 
UB fit with 17 obs out of 320 (total:320,skipped:0) (5.31%)
   UB - matrix:
      -0.001030    0.008344    0.002823   (  0.000097    0.000597    0.000090 )
      -0.002085   -0.004218    0.003677   (  0.000062    0.000380    0.000057 )
       0.009678    0.003476    0.001857   (  0.000164    0.001007    0.000151 )
   M - matrix:
       0.000097    0.000020    0.000008   (  0.000003    0.000010    0.000002 )
       0.000020    0.000079    0.000016   (  0.000010    0.000011    0.000003 )
       0.000008    0.000016    0.000025   (  0.000002    0.000003    0.000001 )
    unit cell:
        2.69(11)  2.77(12)   5.26(18)       
      105(3)     93(4)     108(5)     
      V = 36(2) 
UB fit with 17 obs out of 320 (total:320,skipped:0) (5.31%)
   UB - matrix:
      -0.001030    0.008344    0.002823   (  0.000097    0.000597    0.000090 )
      -0.002085   -0.004218    0.003677   (  0.000062    0.000380    0.000057 )
       0.009678    0.003476    0.001857   (  0.000164    0.001007    0.000151 )
   M - matrix:
       0.000097    0.000020    0.000008   (  0.000003    0.000010    0.000002 )
       0.000020    0.000079    0.000016   (  0.000010    0.000011    0.000003 )
       0.000008    0.000016    0.000025   (  0.000002    0.000003    0.000001 )
    unit cell:
        2.69(11)  2.77(12)   5.26(18)       
      105(3)     93(4)     108(5)     
      V = 36(2) 
Primitive unit cell refinement
UB fit with 17 obs out of 320 (total:320,skipped:0) (5.31%)
   UB - matrix:
      -0.001030    0.008344    0.002823   (  0.000097    0.000597    0.000090 )
      -0.002085   -0.004218    0.003677   (  0.000062    0.000380    0.000057 )
       0.009678    0.003476    0.001857   (  0.000164    0.001007    0.000151 )
   M - matrix:
       0.000097    0.000020    0.000008   (  0.000003    0.000010    0.000002 )
       0.000020    0.000079    0.000016   (  0.000010    0.000011    0.000003 )
       0.000008    0.000016    0.000025   (  0.000002    0.000003    0.000001 )
    unit cell:
        2.69(11)  2.77(12)   5.26(18)       
      105(3)     93(4)     108(5)     
      V = 36(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 17 obs out of 320 (total:320,skipped:0) (5.31%)
    unit cell:
        2.69(11)  2.77(12)   5.26(18)       
      105(3)     93(4)     108(5)     
      V = 36(2) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:44 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: 1096 peaks in the peak location table
1096 peak locations are merged to 326 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 326 unindexed peaks to the CrysAlis peak table (326 with profile info)


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

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
307 peak differences on 105 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737644!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 307(sub) 307(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 307(sub) 307(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.15335
Make unit cell: 0.06091
Primitive unit cell refinement
UB fit with 13 obs out of 307 (total:307,skipped:0) (4.23%)
   UB - matrix:
      -0.001030    0.008344    0.002823   (  0.000097    0.000597    0.000090 )
      -0.002085   -0.004218    0.003677   (  0.000062    0.000380    0.000057 )
       0.009678    0.003476    0.001857   (  0.000164    0.001007    0.000151 )
   M - matrix:
       0.000097    0.000030    0.000007   (  0.000002    0.000008    0.000001 )
       0.000030    0.000083    0.000015   (  0.000008    0.000010    0.000002 )
       0.000007    0.000015    0.000025   (  0.000001    0.000002    0.000001 )
    unit cell:
        2.70(9)  3.06(13)   5.32(16)       
      108(3)    92(4)     108(5)     
      V = 39(2) 
   UB - matrix:
      -0.001001    0.007787    0.002879   (  0.000070    0.000510    0.000054 )
      -0.002051   -0.003577    0.003674   (  0.000045    0.000330    0.000035 )
       0.009593    0.003171    0.001793   (  0.000114    0.000831    0.000087 )
   M - matrix:
       0.000097    0.000030    0.000007   (  0.000002    0.000008    0.000001 )
       0.000030    0.000083    0.000015   (  0.000008    0.000010    0.000002 )
       0.000007    0.000015    0.000025   (  0.000001    0.000002    0.000001 )
UB fit with 12 obs out of 307 (total:307,skipped:0) (3.91%)
    unit cell:
        2.70(9)  3.06(13)   5.32(16)       
      108(3)    92(4)     108(5)     
      V = 39(2) 
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 1726737644!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 326(sub) 326(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 326(sub) 326(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 30(sub) 35(all), aP(31, 0)    3.38    4.68    5.11  89.46  76.50  81.88 pr:     77.93, r:      77.93
Peak table: 326(sub) 326(all)
Best cell:    30 indexed, Niggli aP(31, 0):     3.38     4.68     5.11    89.46    76.50    81.88 prim:     77.93, red:      77.93
UM TTTSOLUTION  1:   2 30(sub) 35(all), aP(31, 0)    3.38    4.68    5.11  89.46  76.50  81.88 pr:     77.93, r:      77.93
Peak table: 326(sub) 326(all)
Best cell:    30 indexed, Niggli aP(31, 0):     3.38     4.68     5.11    89.46    76.50    81.88 prim:     77.93, red:      77.93
UM TTTSOLUTION  1:   3 30(sub) 35(all), aP(31, 0)    3.38    4.68    5.11  89.46  76.50  81.88 pr:     77.93, r:      77.93
Peak table: 326(sub) 326(all)
Best cell:    30 indexed, Niggli aP(31, 0):     3.38     4.68     5.11    89.46    76.50    81.88 prim:     77.93, red:      77.93
UM TTTSOLUTION  1:   4 38(sub) 43(all), aP(44, 0)    2.65    2.80    5.30  94.63 103.75 112.02 pr:     34.77, r:      34.77
UM TTTSOLUTION  2:   5 30(sub) 35(all), aP(31, 0)    3.38    4.68    5.11  89.46  76.50  81.88 pr:     77.93, r:      77.93
Peak table: 326(sub) 326(all)
Best cell:    38 indexed, Niggli aP(44, 0):     2.65     2.80     5.30    94.63   103.75   112.02 prim:     34.77, red:      34.77
UM TTTSOLUTION  1:   6 38(sub) 43(all), aP(44, 0)    2.65    2.80    5.30  94.63 103.75 112.02 pr:     34.77, r:      34.77
UM TTTSOLUTION  2:   7 30(sub) 35(all), aP(31, 0)    3.38    4.68    5.11  89.46  76.50  81.88 pr:     77.93, r:      77.93
Peak table: 326(sub) 326(all)
Best cell:    38 indexed, Niggli aP(44, 0):     2.65     2.80     5.30    94.63   103.75   112.02 prim:     34.77, red:      34.77
Make subset: 0.00005
Make T-vectors: 0.10452
Make unit cell: 0.06331
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 326 (total:326,skipped:0) (5.52%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 18 obs out of 326 (total:326,skipped:0) (5.52%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 18 obs out of 326 (total:326,skipped:0) (5.52%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
Primitive unit cell refinement
UB fit with 18 obs out of 326 (total:326,skipped:0) (5.52%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 18 obs out of 326 (total:326,skipped:0) (5.52%)
    unit cell:
      424(5) 528(6) 683(12)       
       95(3) 104(3) 112(4)  
      V = -0(2) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:45 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: 1115 peaks in the peak location table
1115 peak locations are merged to 334 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 334 unindexed peaks to the CrysAlis peak table (334 with profile info)


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

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
315 peak differences on 107 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737645!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 315(sub) 315(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 315(sub) 315(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.15124
Make unit cell: 0.05873
Primitive unit cell refinement
UB fit with 8 obs out of 315 (total:315,skipped:0) (2.54%)
   UB - matrix:
       0.003917   -0.005423    0.002729   (  0.000070    0.000510    0.000054 )
       0.005775    0.007885    0.003628   (  0.000045    0.000330    0.000035 )
      -0.008094   -0.002286    0.002009   (  0.000114    0.000831    0.000087 )
   M - matrix:
       0.000201   -0.000021    0.000107   ( 4389.541926   2253.320147   1645.607279 )
      -0.000021    0.000063    0.000035   ( 2253.320147   1020.650977   1252.547983 )
       0.000107    0.000035    0.000094   ( 1645.607279   1252.547983   1226.282358 )
    unit cell:
       2.65(10)   2.80(11)   5.3(2)       
      95(3)     104(3)     112(4)   
      V = 35(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 8 obs out of 315 (total:315,skipped:0) (2.54%)
    unit cell:
       2.65(10)   2.80(11)   5.3(2)       
      95(3)     104(3)     112(4)   
      V = 35(2) 
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 1726737645!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 334(sub) 334(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 37(sub) 59(all), aP(44, 0)    2.86    5.25   10.23  97.56  91.10 102.39 pr:    148.62, r:     148.62
UM TTTSOLUTION  2:   2 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
Peak table: 334(sub) 334(all)
Best cell:    37 indexed, Niggli aP(44, 0):     2.86     5.25    10.23    97.56    91.10   102.39 prim:    148.62, red:     148.62
UM TTTSOLUTION  1:   3 37(sub) 59(all), aP(44, 0)    2.86    5.25   10.23  97.56  91.10 102.39 pr:    148.62, r:     148.62
UM TTTSOLUTION  2:   4 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
Peak table: 334(sub) 334(all)
Best cell:    37 indexed, Niggli aP(44, 0):     2.86     5.25    10.23    97.56    91.10   102.39 prim:    148.62, red:     148.62
UM TTTSOLUTION  1:   5 37(sub) 59(all), aP(44, 0)    2.86    5.25   10.23  97.56  91.10 102.39 pr:    148.62, r:     148.62
UM TTTSOLUTION  2:   6 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
Peak table: 334(sub) 334(all)
Best cell:    37 indexed, Niggli aP(44, 0):     2.86     5.25    10.23    97.56    91.10   102.39 prim:    148.62, red:     148.62
UM TTTSOLUTION  1:   7 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
UM TTTSOLUTION  2:   8 36(sub) 43(all), mC(39, 2)   10.34    2.94   10.26  89.90  98.58  89.26 pr:    154.53, r:     309.06
Peak table: 334(sub) 334(all)
Best cell:    33 indexed, Niggli aP(44, 0):     3.80     5.01    10.09    95.03    91.58    97.31 prim:    189.55, red:     189.55
UM TTTSOLUTION  1:   9 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
UM TTTSOLUTION  2:  10 36(sub) 43(all), mC(39, 2)   10.34    2.94   10.26  89.90  98.58  89.26 pr:    154.53, r:     309.06
Peak table: 334(sub) 334(all)
Best cell:    33 indexed, Niggli aP(44, 0):     3.80     5.01    10.09    95.03    91.58    97.31 prim:    189.55, red:     189.55
UM TTTSOLUTION  1:  11 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
UM TTTSOLUTION  2:  12 36(sub) 43(all), mC(39, 2)   10.34    2.94   10.26  89.90  98.58  89.26 pr:    154.53, r:     309.06
Peak table: 334(sub) 334(all)
Best cell:    33 indexed, Niggli aP(44, 0):     3.80     5.01    10.09    95.03    91.58    97.31 prim:    189.55, red:     189.55
UM TTTSOLUTION  1:  13 33(sub) 58(all), aP(44, 0)    3.80    5.01   10.09  95.03  91.58  97.31 pr:    189.55, r:     189.55
UM TTTSOLUTION  2:  14 36(sub) 43(all), mC(39, 2)   10.34    2.94   10.26  89.90  98.58  89.26 pr:    154.53, r:     309.06
Peak table: 334(sub) 334(all)
Best cell:    33 indexed, Niggli aP(44, 0):     3.80     5.01    10.09    95.03    91.58    97.31 prim:    189.55, red:     189.55
Make subset: 0.00002
Make T-vectors: 0.06119
Make unit cell: 0.09759
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 334 (total:334,skipped:0) (5.99%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 20 obs out of 334 (total:334,skipped:0) (5.99%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 20 obs out of 334 (total:334,skipped:0) (5.99%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
Primitive unit cell refinement
UB fit with 20 obs out of 334 (total:334,skipped:0) (5.99%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 20 obs out of 334 (total:334,skipped:0) (5.99%)
    unit cell:
      611(50000)  735(60000)  532(30000)       
       47.1(8)     50.3(7)     97(5)     
      V = 0(18) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:45 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: 1157 peaks in the peak location table
1157 peak locations are merged to 348 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 348 unindexed peaks to the CrysAlis peak table (348 with profile info)


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

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
329 peak differences on 111 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737645!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 329(sub) 329(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 329(sub) 329(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.16613
Make unit cell: 0.04508
Primitive unit cell refinement
UB fit with 18 obs out of 329 (total:329,skipped:0) (5.47%)
   UB - matrix:
       0.005568    0.002950   -0.000499   (  0.000070    0.000510    0.000054 )
      -0.003616    0.003666   -0.000517   (  0.000045    0.000330    0.000035 )
       0.000652    0.001894    0.002393   (  0.000114    0.000831    0.000087 )
   M - matrix:
       0.000276   -0.000239    0.000023   (  0.000024    0.000022    0.000002 )
      -0.000239    0.000211   -0.000023   (  0.000022    0.000032    0.000003 )
       0.000023   -0.000023    0.000008   (  0.000002    0.000003    0.000000 )
    unit cell:
       3.8(2)  5.0(3) 10.1(6)       
      95(7)   92(6)   97(5)   
      V = 190(18) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 18 obs out of 329 (total:329,skipped:0) (5.47%)
    unit cell:
       3.8(2)  5.0(3) 10.1(6)       
      95(7)   92(6)   97(5)   
      V = 190(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 1726737646!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 348(sub) 348(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.12616
Make unit cell: 0.05244
   UB - matrix:
       0.005568    0.002950   -0.000499   (  0.000070    0.000510    0.000054 )
      -0.003616    0.003666   -0.000517   (  0.000045    0.000330    0.000035 )
       0.000652    0.001894    0.002393   (  0.000114    0.000831    0.000087 )
   M - matrix:
       0.000030   -0.000005    0.000001   (  0.000003    0.000001    0.000000 )
      -0.000005    0.000023    0.000002   (  0.000001    0.000001    0.000000 )
       0.000001    0.000002    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 348 (total:348,skipped:0) (6.32%)
    unit cell:
       4.69(19)  5.5(2) 10.20(11)       
      99(2)     94(2)   77(3)     
      V = 252(13) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.003707    0.002498   -0.000359   (  0.000250    0.000067    0.000023 )
      -0.004051    0.003635   -0.000472   (  0.000309    0.000083    0.000029 )
      -0.000002    0.001760    0.002419   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000030   -0.000005    0.000001   (  0.000003    0.000001    0.000000 )
      -0.000005    0.000023    0.000002   (  0.000001    0.000001    0.000000 )
       0.000001    0.000002    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 348 (total:348,skipped:0) (6.61%)
    unit cell:
       4.69(19)  5.5(2) 10.20(11)       
      99(2)     94(2)   77(3)     
      V = 252(13) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:46 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1172 peaks in the peak location table
1172 peak locations are merged to 353 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 353 unindexed peaks to the CrysAlis peak table (353 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
333 peak differences on 113 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737646!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 333(sub) 333(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.16759
Make unit cell: 0.07527
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 1726737646!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 353(sub) 353(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.13354
Make unit cell: 0.05641
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 32 obs out of 353 (total:353,skipped:0) (9.07%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1189 peaks in the peak location table
1189 peak locations are merged to 358 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 358 unindexed peaks to the CrysAlis peak table (358 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
338 peak differences on 115 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737647!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 338(sub) 338(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 338(sub) 338(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.18485
Make unit cell: 0.06772
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 1726737647!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 358(sub) 358(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.15248
Make unit cell: 0.07890
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 32 obs out of 358 (total:358,skipped:0) (8.94%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1210 peaks in the peak location table
1210 peak locations are merged to 365 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 365 unindexed peaks to the CrysAlis peak table (365 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
344 peak differences on 119 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737647!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 344(sub) 344(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 344(sub) 344(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.17521
Make unit cell: 0.08069
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 1726737648!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 365(sub) 365(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 365(sub) 365(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.13566
Make unit cell: 0.05277
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 32 obs out of 365 (total:365,skipped:0) (8.77%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:48 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:48 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1222 peaks in the peak location table
1222 peak locations are merged to 370 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 370 unindexed peaks to the CrysAlis peak table (370 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
348 peak differences on 121 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737648!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 348(sub) 348(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 348(sub) 348(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.19037
Make unit cell: 0.07470
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 1726737648!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 370(sub) 370(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 370(sub) 370(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.13943
Make unit cell: 0.06061
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 33 obs out of 370 (total:370,skipped:0) (8.92%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:49 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1243 peaks in the peak location table
1243 peak locations are merged to 381 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 381 unindexed peaks to the CrysAlis peak table (381 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
359 peak differences on 123 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737649!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.18820
Make unit cell: 0.06201
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 1726737649!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 381(sub) 381(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.15914
Make unit cell: 0.07158
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 33 obs out of 381 (total:381,skipped:0) (8.66%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:49 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1285 peaks in the peak location table
1285 peak locations are merged to 392 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 392 unindexed peaks to the CrysAlis peak table (392 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
369 peak differences on 127 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737649!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 369(sub) 369(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 369(sub) 369(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.20979
Make unit cell: 0.12017
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 1726737650!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 392(sub) 392(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 392(sub) 392(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.16399
Make unit cell: 0.08817
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 33 obs out of 392 (total:392,skipped:0) (8.42%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:50 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1310 peaks in the peak location table
1310 peak locations are merged to 402 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 402 unindexed peaks to the CrysAlis peak table (402 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
379 peak differences on 129 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737650!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 379(sub) 379(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 379(sub) 379(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.21160
Make unit cell: 0.06993
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 1726737650!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 402(sub) 402(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 402(sub) 402(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.19186
Make unit cell: 0.10422
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 34 obs out of 402 (total:402,skipped:0) (8.46%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:51 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1348 peaks in the peak location table
1348 peak locations are merged to 413 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 413 unindexed peaks to the CrysAlis peak table (413 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
389 peak differences on 133 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737651!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 389(sub) 389(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 389(sub) 389(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.23489
Make unit cell: 0.07490
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 1726737651!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 413(sub) 413(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 413(sub) 413(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.20625
Make unit cell: 0.08407
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 34 obs out of 413 (total:413,skipped:0) (8.23%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:52 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1397 peaks in the peak location table
1397 peak locations are merged to 428 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 428 unindexed peaks to the CrysAlis peak table (428 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
404 peak differences on 137 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737652!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 404(sub) 404(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 404(sub) 404(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.23097
Make unit cell: 0.05596
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 1726737652!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 428(sub) 428(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 428(sub) 428(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.20625
Make unit cell: 0.09538
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 36 obs out of 428 (total:428,skipped:0) (8.41%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:53 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1426 peaks in the peak location table
1426 peak locations are merged to 435 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 435 unindexed peaks to the CrysAlis peak table (435 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
411 peak differences on 139 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737653!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 411(sub) 411(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 411(sub) 411(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.29103
Make unit cell: 0.07760
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 1726737653!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 435(sub) 435(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 435(sub) 435(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.22206
Make unit cell: 0.08020
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 37 obs out of 435 (total:435,skipped:0) (8.51%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:53 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1475 peaks in the peak location table
1475 peak locations are merged to 453 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 453 unindexed peaks to the CrysAlis peak table (453 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
429 peak differences on 143 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737654!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 429(sub) 429(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 429(sub) 429(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.31093
Make unit cell: 0.08858
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 1726737654!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 453(sub) 453(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 453(sub) 453(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.22952
Make unit cell: 0.11376
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 39 obs out of 453 (total:453,skipped:0) (8.61%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:54 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1521 peaks in the peak location table
1521 peak locations are merged to 470 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 470 unindexed peaks to the CrysAlis peak table (470 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
446 peak differences on 147 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737654!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 446(sub) 446(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 446(sub) 446(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.29149
Make unit cell: 0.07449
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 1726737655!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 470(sub) 470(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00013
Make T-vectors: 0.24166
Make unit cell: 0.08537
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 39 obs out of 470 (total:470,skipped:0) (8.30%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:55 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: 1564 peaks in the peak location table
1564 peak locations are merged to 484 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 484 unindexed peaks to the CrysAlis peak table (484 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
459 peak differences on 151 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737655!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 459(sub) 459(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 459(sub) 459(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.33791
Make unit cell: 0.09529
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 1726737656!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 484(sub) 484(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 484(sub) 484(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.25175
Make unit cell: 0.10077
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 40 obs out of 484 (total:484,skipped:0) (8.26%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:56 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1600 peaks in the peak location table
1600 peak locations are merged to 495 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 495 unindexed peaks to the CrysAlis peak table (495 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
470 peak differences on 155 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737656!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 470(sub) 470(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 470(sub) 470(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00013
Make T-vectors: 0.34025
Make unit cell: 0.08321
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 1726737657!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 495(sub) 495(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 495(sub) 495(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.25428
Make unit cell: 0.09759
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000250    0.000067    0.000023 )
       0.000000    0.025000    0.000000   (  0.000309    0.000083    0.000029 )
       0.000000    0.000000    0.025000   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000012    0.000008    0.000003 )
       0.000000    0.000625    0.000000   (  0.000008    0.000004    0.000001 )
       0.000000    0.000000    0.000625   (  0.000003    0.000001    0.000001 )
UB fit with 41 obs out of 495 (total:495,skipped:0) (8.28%)
    unit cell:
       1.004(10)  1.004(3)  1.0040(5)       
      90.00(11)  90.0(3)   90.0(7)    
      V = 1.012(11) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:20:57 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1636 peaks in the peak location table
1636 peak locations are merged to 514 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 514 unindexed peaks to the CrysAlis peak table (514 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
489 peak differences on 159 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737658!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 489(sub) 489(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 20(all), aP(44, 0)    2.09    3.25   10.10  92.82  94.94  94.45 pr:     67.82, r:      67.82
Peak table: 489(sub) 489(all)
Best cell:    23 indexed, Niggli aP(44, 0):     2.09     3.25    10.10    92.82    94.94    94.45 prim:     67.82, red:      67.82
UM TTTSOLUTION  1:   2 23(sub) 20(all), aP(44, 0)    2.09    3.25   10.10  92.82  94.94  94.45 pr:     67.82, r:      67.82
Peak table: 489(sub) 489(all)
Best cell:    23 indexed, Niggli aP(44, 0):     2.09     3.25    10.10    92.82    94.94    94.45 prim:     67.82, red:      67.82
UM TTTSOLUTION  1:   3 23(sub) 20(all), aP(44, 0)    2.09    3.25   10.10  92.82  94.94  94.45 pr:     67.82, r:      67.82
Peak table: 489(sub) 489(all)
Best cell:    23 indexed, Niggli aP(44, 0):     2.09     3.25    10.10    92.82    94.94    94.45 prim:     67.82, red:      67.82
UM TTTSOLUTION  1:   4 23(sub) 20(all), aP(44, 0)    2.09    3.25   10.10  92.82  94.94  94.45 pr:     67.82, r:      67.82
Peak table: 489(sub) 489(all)
Best cell:    23 indexed, Niggli aP(44, 0):     2.09     3.25    10.10    92.82    94.94    94.45 prim:     67.82, red:      67.82
Make subset: 0.00006
Make T-vectors: 0.20328
Make unit cell: 0.06829
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 489 (total:489,skipped:0) (2.66%)
   UB - matrix:
      -0.004275   -0.007433    0.000026   (  0.000250    0.000067    0.000023 )
      -0.011243    0.002197    0.000083   (  0.000309    0.000083    0.000029 )
      -0.001512   -0.000441   -0.002498   (  0.000136    0.000036    0.000013 )
   M - matrix:
       0.000152    0.000026    0.000005   (  0.000006    0.000008    0.000001 )
       0.000026    0.000075    0.000003   (  0.000008    0.000007    0.000000 )
       0.000005    0.000003    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.12(7)  3.01(15)   9.97(4)       
      95(1)    98(1)     103(4)    
      V = 61(4) 
UB fit with 13 obs out of 489 (total:489,skipped:0) (2.66%)
   UB - matrix:
      -0.004431   -0.008532   -0.000126   (  0.000160    0.000421    0.000036 )
      -0.011388    0.001114   -0.000039   (  0.000240    0.000629    0.000054 )
      -0.001665   -0.000697   -0.002560   (  0.000037    0.000096    0.000008 )
   M - matrix:
       0.000152    0.000026    0.000005   (  0.000006    0.000008    0.000001 )
       0.000026    0.000075    0.000003   (  0.000008    0.000007    0.000000 )
       0.000005    0.000003    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.12(7)  3.01(15)   9.97(4)       
      95(1)    98(1)     103(4)    
      V = 61(4) 
UB fit with 20 obs out of 489 (total:489,skipped:0) (4.09%)
   UB - matrix:
      -0.004431   -0.008532   -0.000126   (  0.000160    0.000421    0.000036 )
      -0.011388    0.001114   -0.000039   (  0.000240    0.000629    0.000054 )
      -0.001665   -0.000697   -0.002560   (  0.000037    0.000096    0.000008 )
   M - matrix:
       0.000155    0.000022    0.000005   (  0.000006    0.000006    0.000000 )
       0.000022    0.000072    0.000002   (  0.000006    0.000005    0.000000 )
       0.000005    0.000002    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.08(6)  3.03(10)   9.97(3)       
      94.7(8)  98.6(9)   101(3)    
      V = 61(3) 
Primitive unit cell refinement
UB fit with 13 obs out of 489 (total:489,skipped:0) (2.66%)
   UB - matrix:
      -0.004275   -0.007433    0.000026   (  0.000160    0.000421    0.000036 )
      -0.011243    0.002197    0.000083   (  0.000240    0.000629    0.000054 )
      -0.001512   -0.000441   -0.002498   (  0.000037    0.000096    0.000008 )
   M - matrix:
       0.000152    0.000026    0.000005   (  0.000006    0.000008    0.000001 )
       0.000026    0.000075    0.000003   (  0.000008    0.000007    0.000000 )
       0.000005    0.000003    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.12(7)  3.01(15)   9.97(4)       
      95(1)    98(1)     103(4)    
      V = 61(4) 
   UB - matrix:
      -0.004431   -0.008532   -0.000126   (  0.000160    0.000421    0.000036 )
      -0.011388    0.001114   -0.000039   (  0.000240    0.000629    0.000054 )
      -0.001665   -0.000697   -0.002560   (  0.000037    0.000096    0.000008 )
   M - matrix:
       0.000152    0.000026    0.000005   (  0.000006    0.000008    0.000001 )
       0.000026    0.000075    0.000003   (  0.000008    0.000007    0.000000 )
       0.000005    0.000003    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 20 obs out of 489 (total:489,skipped:0) (4.09%)
    unit cell:
       2.12(7)  3.01(15)   9.97(4)       
      95(1)    98(1)     103(4)    
      V = 61(4) 
   UB - matrix:
      -0.004767   -0.008340   -0.000119   (  0.000264    0.000354    0.000046 )
      -0.012259    0.001968   -0.000031   (  0.000346    0.000464    0.000060 )
      -0.001813   -0.000247   -0.002524   (  0.000093    0.000125    0.000016 )
   M - matrix:
       0.000176    0.000016    0.000006   (  0.000009    0.000006    0.000001 )
       0.000016    0.000073    0.000002   (  0.000006    0.000006    0.000001 )
       0.000006    0.000002    0.000006   (  0.000001    0.000001    0.000000 )
UB fit with 41 obs out of 514 (total:514,skipped:0) (7.98%)
    unit cell:
       1.93(6)  2.96(12) 10.08(7)       
      93(1)    99(2)     98(3)    
      V = 56(3) 
   UB - matrix:
      -0.004555   -0.008501   -0.000102   (  0.000199    0.000240    0.000034 )
      -0.011896    0.001566   -0.000068   (  0.000262    0.000316    0.000045 )
      -0.001840   -0.000128   -0.002508   (  0.000066    0.000079    0.000011 )
   M - matrix:
       0.000166    0.000020    0.000006   (  0.000007    0.000004    0.000001 )
       0.000020    0.000075    0.000001   (  0.000004    0.000004    0.000000 )
       0.000006    0.000001    0.000006   (  0.000001    0.000000    0.000000 )
UB fit with 42 obs out of 514 (total:514,skipped:0) (8.17%)
    unit cell:
       2.02(5)   2.95(8)  10.17(5)       
      91(1)    100(1)    100(2)    
      V = 59(2) 
   UB - matrix:
      -0.004485   -0.008390   -0.000047   (  0.000144    0.000154    0.000024 )
      -0.011767    0.001482   -0.000055   (  0.000235    0.000252    0.000039 )
      -0.001814   -0.000075   -0.002484   (  0.000037    0.000039    0.000006 )
   M - matrix:
       0.000162    0.000020    0.000005   (  0.000006    0.000003    0.000000 )
       0.000020    0.000073    0.000001   (  0.000003    0.000003    0.000000 )
       0.000005    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 514 (total:514,skipped:0) (8.56%)
    unit cell:
       2.04(4)  3.00(6)  10.25(3)       
      89.5(7)  99.7(10) 101(2)    
      V = 61(2) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 388.48, 193.31; start indexation (full peak table): 9.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 4.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.7%
 New detector origin: x=383.296 y=194.059 (4.7% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 4.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.7%
FINDCENTERHKLSHIFT INFO: indexation on full set 7.4%; starting indexation 9.9%
FINDCENTERHKLSHIFT INFO: final x, y: 388.48, 193.31

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 24 obs out of 514 (total:514,skipped:0) (4.67%)
    unit cell:
       2.04(5)  3.00(13)  10.25(5)       
      90(1)    99.7(9)   101(3)    
      V = 61(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 24 obs out of 514 (total:514,skipped:0) (4.67%)
    unit cell:
       2.04(5)  3.00(13)  10.25(5)       
      90(1)    99.7(9)   101(3)    
      V = 61(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:20:58 2024)
*******************************************************************************************************

UB fit with 24 obs out of 514 (total:514,skipped:0) (4.67%)
   UB - matrix:
      -0.004485   -0.008390   -0.000047   (  0.000258    0.000414    0.000032 )
      -0.011767    0.001482   -0.000055   (  0.000225    0.000361    0.000028 )
      -0.001814   -0.000075   -0.002484   (  0.000088    0.000140    0.000011 )
   M - matrix:
       0.000098    0.000025    0.000002   (  0.000004    0.000004    0.000000 )
       0.000025    0.000095   -0.000007   (  0.000004    0.000008    0.000001 )
       0.000002   -0.000007    0.000006   (  0.000000    0.000001    0.000000 )
    unit cell:
       2.04(5)  3.00(13)  10.25(5)       
      90(1)    99.7(9)   101(3)    
      V = 61(3) 

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:20:58 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
489 peak differences on 159 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737658!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 489(sub) 489(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 489(sub) 489(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 10(sub) 19(all), aP(44, 0)    2.37    2.84    2.91 107.22 102.63 105.84 pr:     17.01, r:      17.01
UM TTTSOLUTION  2:   2 8(sub) 18(all), aP(31, 0)    2.21    2.39    3.94  87.97  82.56  83.03 pr:     20.43, r:      20.43
Peak table: 489(sub) 489(all)
Best cell:    10 indexed, Niggli aP(44, 0):     2.37     2.84     2.91   107.22   102.63   105.84 prim:     17.01, red:      17.01
UM TTTSOLUTION  1:   3 10(sub) 19(all), aP(44, 0)    2.37    2.84    2.91 107.22 102.63 105.84 pr:     17.01, r:      17.01
UM TTTSOLUTION  2:   4 8(sub) 18(all), aP(31, 0)    2.21    2.39    3.94  87.97  82.56  83.03 pr:     20.43, r:      20.43
Peak table: 489(sub) 489(all)
Best cell:    10 indexed, Niggli aP(44, 0):     2.37     2.84     2.91   107.22   102.63   105.84 prim:     17.01, red:      17.01
UM TTTSOLUTION  1:   5 10(sub) 19(all), aP(44, 0)    2.37    2.84    2.91 107.22 102.63 105.84 pr:     17.01, r:      17.01
UM TTTSOLUTION  2:   6 8(sub) 18(all), aP(31, 0)    2.21    2.39    3.94  87.97  82.56  83.03 pr:     20.43, r:      20.43
Peak table: 489(sub) 489(all)
Best cell:    10 indexed, Niggli aP(44, 0):     2.37     2.84     2.91   107.22   102.63   105.84 prim:     17.01, red:      17.01
UM TTTSOLUTION  1:   7 10(sub) 19(all), aP(44, 0)    2.37    2.84    2.91 107.22 102.63 105.84 pr:     17.01, r:      17.01
UM TTTSOLUTION  2:   8 8(sub) 18(all), aP(31, 0)    2.21    2.39    3.94  87.97  82.56  83.03 pr:     20.43, r:      20.43
Peak table: 489(sub) 489(all)
Best cell:    10 indexed, Niggli aP(44, 0):     2.37     2.84     2.91   107.22   102.63   105.84 prim:     17.01, red:      17.01
Make subset: 0.00005
Make T-vectors: 0.19215
Make unit cell: 0.08346
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 489 (total:489,skipped:0) (3.68%)
   UB - matrix:
       0.006852    0.001829   -0.005221   (  0.000258    0.000414    0.000032 )
       0.007197   -0.003604    0.004308   (  0.000225    0.000361    0.000028 )
      -0.006104   -0.009070   -0.006721   (  0.000088    0.000140    0.000011 )
   M - matrix:
       0.000131    0.000043    0.000041   (  0.000003    0.000003    0.000003 )
       0.000043    0.000110    0.000038   (  0.000003    0.000005    0.000004 )
       0.000041    0.000038    0.000093   (  0.000003    0.000004    0.000006 )
    unit cell:
        2.44(5)   2.67(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.4(6) 
UB fit with 18 obs out of 489 (total:489,skipped:0) (3.68%)
   UB - matrix:
       0.006642    0.001523   -0.005089   (  0.000105    0.000146    0.000225 )
       0.006825   -0.004059    0.004623   (  0.000102    0.000142    0.000219 )
      -0.006352   -0.009551   -0.006772   (  0.000169    0.000235    0.000362 )
   M - matrix:
       0.000131    0.000043    0.000041   (  0.000003    0.000003    0.000003 )
       0.000043    0.000110    0.000038   (  0.000003    0.000005    0.000004 )
       0.000041    0.000038    0.000093   (  0.000003    0.000004    0.000006 )
    unit cell:
        2.44(5)   2.67(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.4(6) 
UB fit with 19 obs out of 489 (total:489,skipped:0) (3.89%)
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000103    0.000142    0.000220 )
       0.006825   -0.004065    0.004625   (  0.000099    0.000136    0.000212 )
      -0.006355   -0.009613   -0.006749   (  0.000182    0.000251    0.000391 )
   M - matrix:
       0.000131    0.000044    0.000041   (  0.000003    0.000003    0.000004 )
       0.000044    0.000111    0.000038   (  0.000003    0.000005    0.000004 )
       0.000041    0.000038    0.000093   (  0.000004    0.000004    0.000006 )
    unit cell:
        2.44(5)   2.66(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
Primitive unit cell refinement
UB fit with 18 obs out of 489 (total:489,skipped:0) (3.68%)
   UB - matrix:
       0.006642    0.001523   -0.005089   (  0.000105    0.000146    0.000225 )
       0.006825   -0.004059    0.004623   (  0.000102    0.000142    0.000219 )
      -0.006352   -0.009551   -0.006772   (  0.000169    0.000235    0.000362 )
   M - matrix:
       0.000131    0.000043    0.000041   (  0.000003    0.000003    0.000003 )
       0.000043    0.000110    0.000038   (  0.000003    0.000005    0.000004 )
       0.000041    0.000038    0.000093   (  0.000003    0.000004    0.000006 )
    unit cell:
        2.44(5)   2.67(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.4(6) 
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000103    0.000142    0.000220 )
       0.006825   -0.004065    0.004625   (  0.000099    0.000136    0.000212 )
      -0.006355   -0.009613   -0.006749   (  0.000182    0.000251    0.000391 )
   M - matrix:
       0.000131    0.000044    0.000041   (  0.000003    0.000003    0.000004 )
       0.000044    0.000111    0.000038   (  0.000003    0.000005    0.000004 )
       0.000041    0.000038    0.000093   (  0.000004    0.000004    0.000006 )
UB fit with 19 obs out of 489 (total:489,skipped:0) (3.89%)
    unit cell:
        2.44(5)   2.66(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 31 obs out of 514 (total:514,skipped:0) (6.03%)
    unit cell:
        2.44(5)   2.66(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 31 obs out of 514 (total:514,skipped:0) (6.03%)
    unit cell:
        2.44(5)   2.66(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 31 obs out of 514 (total:514,skipped:0) (6.03%)
    unit cell:
        2.44(5)   2.66(6)   2.92(7)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 388.48, 193.31; start indexation (full peak table): 7.4%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 6.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.3%
FINDCENTERHKLSHIFT INFO: indexation on full set 7.4%; starting indexation 7.4%
FINDCENTERHKLSHIFT INFO: final x, y: 388.48, 193.31

? singular matrix (sInvertODX_CRY)
UB fit with 37 obs out of 514 (total:514,skipped:0) (7.20%)
    unit cell:
      263(2) 263(2) 395(6)       
      106(2) 106(2) 106(2) 
      V = 0(0.6) 
? singular matrix (sInvertODX_CRY)
UB fit with 37 obs out of 514 (total:514,skipped:0) (7.20%)
    unit cell:
      263(2) 263(2) 395(6)       
      106(2) 106(2) 106(2) 
      V = 0(0.6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:20:59 2024)
*******************************************************************************************************

UB fit with 37 obs out of 514 (total:514,skipped:0) (7.20%)
? singular matrix (sInvertODX_CRY)

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:20:59 2024)
*******************************************************************************************************

Bravais lattice type: P
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
1636 peak locations are merged to 514 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 514 unindexed peaks to the CrysAlis peak table (514 with profile info)

? singular matrix (sInvertODX_CRY)
UB fit with 37 obs out of 514 (total:514,skipped:0) (7.20%)
    unit cell:
      263(2) 263(2) 395(6)       
      106(2) 106(2) 106(2) 
      V = 0(0.6) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 44 anorthic/triclinic P

	7.198 %(37/514)

      263(2) 263(2) 395(6)       
      106(2) 106(2) 106(2) 
      V = 0(1) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 11:20:59 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:21:05 2024)
ID: 16048; threads 62; handles 1561; mem 750660.00 (6123204.00)kB; time: 2d 23h 25m 9s

MEMORY INFO: Memory PF:12534.0, Ph:7570.0, V:5979.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:733.1,peak PF: 966.5, WS: 358.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12536.0, Ph:7570.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:734.9,peak PF: 966.5, WS: 359.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:21:05 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Data reduction with automatic settings
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000075    0.000116    0.000194 )
       0.006825   -0.004065    0.004625   (  0.000105    0.000164    0.000274 )
      -0.006355   -0.009613   -0.006749   (  0.000150    0.000232    0.000389 )
      2.44030 (    0.05154 )     2.65783 (    0.06033 )     2.91880 (    0.06401 )
    106.31714 (    2.09136 )   105.60962 (    1.87566 )   104.92655 (    2.04386 )
  V =        16.32
Selected cell (from UM rr/UM ttt/UM f):
44     2.4403     2.6578     2.9188   106.3171   105.6096   104.9265         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_refinedsubmodels.dat)
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DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleres.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bfactor.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_incidence.dat)
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DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hkl)
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DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4p)
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DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:21:05 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Maximum reflection width (in deg): 0.99
I/sigma threshold: 7.00

   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000075    0.000116    0.000194 )
       0.006825   -0.004065    0.004625   (  0.000105    0.000164    0.000274 )
      -0.006355   -0.009613   -0.006749   (  0.000150    0.000232    0.000389 )
   M - matrix:
       0.000020   -0.000024   -0.000064   ( 511.704328   518.762317   988.461038 )
      -0.000024    0.000031    0.000079   ( 518.762317   902.560828   1056.053458 )
      -0.000064    0.000079    0.000207   ( 988.461038   1056.053458   1909.549575 )
    unit cell:
        2.44(5)   2.66(6)   2.92(6)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=142, end=191,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_142.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_142.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_142.rpb
PROFFITPEAK info: 2012 peaks in the peak location table
UB fit with 42 obs out of 594 (total:594,skipped:0) (7.07%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
********************** 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 42 obs out of 594 (total:594,skipped:0) (7.07%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 12 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 11 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 9 pars)...
UB fit with 42 obs out of 594 (total:594,skipped:0) (7.07%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 12 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 11 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 38 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 9 pars)...
594 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Run 1 Omega scan: (-60.000 - -12.250,191 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: 42 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 42 obs out of 594 (total:594,skipped:0) (7.07%)
    unit cell:
        2.44(12)   2.66(9)   2.92(15)       
      106(4)     106(4)    105(4)     
      V = 16(1) 
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 3 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 1 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
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 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 3 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 2 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)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 40 obs out of 594 (total:594,skipped:0) (6.73%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=191, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=142, end=191,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_142.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_142.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_142.rpb
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 11:21:09 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 11:21:10 2024)
ID: 16048; threads 62; handles 1561; mem 589452.00 (5966948.00)kB; time: 2d 23h 25m 14s

MEMORY INFO: Memory PF:12348.0, Ph:7385.0, V:5827.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:577.2,peak PF: 966.5, WS: 201.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 26.6 (#12)
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 11:21:10 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 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  388.48001 Y  193.31281
   - 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_7294\exp_7294.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:21:10 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: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 11:21:10 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 1 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 12 peaks
Realloc peak location table for 12 peaks
PEAK EXTRACT INFO: 10 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 10 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   3.382   1.847    11.5      106.0    21.5
       5   1.816   1.159     8.8       56.0     9.8
All:
      10   3.382   1.159    10.2       81.0    15.7
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   3.382   1.847    11.5      106.0    21.5
      10   3.382   1.159    10.2       81.0    15.7
All:
      10   3.382   1.159    10.2       81.0    15.7
Realloc peak table for 110 peaks
Realloc peak location table for 110 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 10 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 11:21:10 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:21:10 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
10 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)

AUTO INFO: Finished at Thu Sep 19 11:21:10 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:21:11 2024)
ID: 16048; threads 62; handles 1561; mem 592212.00 (5966948.00)kB; time: 2d 23h 25m 15s

MEMORY INFO: Memory PF:12349.0, Ph:7379.0, V:5827.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:578.3,peak PF: 966.5, WS: 202.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 26.6 (#12)
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:12350.0, Ph:7384.0, V:5828.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:580.1,peak PF: 966.5, WS: 204.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
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 11:21:11 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Data reduction with automatic settings
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000438    0.000372    0.000500 )
       0.006825   -0.004065    0.004625   (  0.000348    0.000296    0.000398 )
      -0.006355   -0.009613   -0.006749   (  0.000348    0.000296    0.000398 )
      2.44030 (    0.12100 )     2.65783 (    0.09186 )     2.91880 (    0.14590 )
    106.31714 (    3.65729 )   105.60962 (    4.33812 )   104.92655 (    3.59810 )
  V =        16.32
Selected cell (from UM rr/UM ttt/UM f):
44     2.4403     2.6578     2.9188   106.3171   105.6096   104.9265         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:21:11 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Maximum reflection width (in deg): 0.99
I/sigma threshold: 7.00

   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000438    0.000372    0.000500 )
       0.006825   -0.004065    0.004625   (  0.000348    0.000296    0.000398 )
      -0.006355   -0.009613   -0.006749   (  0.000348    0.000296    0.000398 )
   M - matrix:
       0.000065   -0.000034   -0.000032   ( 1101.741953   619.505598   640.741534 )
      -0.000034    0.000034    0.000063   ( 619.505598   566.845140   432.919430 )
      -0.000032    0.000063    0.000154   ( 640.741534   432.919430   654.494859 )
    unit cell:
        2.44(12)   2.66(9)   2.92(15)       
      106(4)     106(4)    105(4)     
      V = 16(1) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (109,max:110)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=168, end=217,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_168.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_168.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_168.rpb
PROFFITPEAK info: 2242 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 45 obs out of 675 (total:675,skipped:0) (6.67%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
********************** 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 45 obs out of 675 (total:675,skipped:0) (6.67%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 12 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 11 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 9 pars)...
UB fit with 45 obs out of 675 (total:675,skipped:0) (6.67%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 12 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 11 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 41 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 9 pars)...
675 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Run 1 Omega scan: (-60.000 - -5.750,217 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: 44 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 45 obs out of 675 (total:675,skipped:0) (6.67%)
    unit cell:
        2.44(12)   2.66(9)   2.92(14)       
      106(4)     106(4)    105(3)     
      V = 16(1) 
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 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 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 2 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 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 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
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 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 2 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)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 1 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 45 obs out of 675 (total:675,skipped:0) (6.67%)
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=217, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=217, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=168, end=217,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_168.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_168.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_168.rpb
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 11:21:14 2024
DC PROFFIT INFO: Proffit peak failed!
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 11:21:18 2024)
ID: 16048; threads 62; handles 1561; mem 598008.00 (5966948.00)kB; time: 2d 23h 25m 22s

MEMORY INFO: Memory PF:12365.0, Ph:7402.0, V:5827.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:584.0,peak PF: 966.5, WS: 208.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 26.6 (#12)
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 11:21:18 2024)
ID: 16048; threads 62; handles 1560; mem 624444.00 (5966948.00)kB; time: 2d 23h 25m 23s

MEMORY INFO: Memory PF:12382.0, Ph:7429.0, V:5825.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:602.2,peak PF: 966.5, WS: 226.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 21.4 (#11)
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 11:21:18 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 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  388.48001 Y  193.31281
   - 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_7294\exp_7294.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:21:18 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: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 11:21:18 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 1 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 12 peaks
Realloc peak location table for 12 peaks
PEAK EXTRACT INFO: 10 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 10 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   3.382   1.847    11.5      106.0    21.5
       5   1.816   1.159     8.8       56.0     9.8
All:
      10   3.382   1.159    10.2       81.0    15.7
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   3.382   1.847    11.5      106.0    21.5
      10   3.382   1.159    10.2       81.0    15.7
All:
      10   3.382   1.159    10.2       81.0    15.7
Realloc peak table for 110 peaks
Realloc peak location table for 110 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 10 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 11:21:18 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:21:18 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:21:18 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:21:18 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:21:18 2024)
*******************************************************************************************************

10 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)

AUTO INFO: Finished at Thu Sep 19 11:21:18 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:21:19 2024)
ID: 16048; threads 62; handles 1561; mem 611984.00 (5966952.00)kB; time: 2d 23h 25m 24s

MEMORY INFO: Memory PF:12380.0, Ph:7429.0, V:5827.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:597.6,peak PF: 966.5, WS: 222.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 26.6 (#12)
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:12382.0, Ph:7431.0, V:5828.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:599.4,peak PF: 966.5, WS: 224.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
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 11:21:19 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Data reduction with automatic settings
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000421    0.000358    0.000481 )
       0.006825   -0.004065    0.004625   (  0.000331    0.000282    0.000379 )
      -0.006355   -0.009613   -0.006749   (  0.000335    0.000284    0.000382 )
      2.44030 (    0.11598 )     2.65783 (    0.08780 )     2.91880 (    0.14002 )
    106.31714 (    3.50270 )   105.60962 (    4.16078 )   104.92655 (    3.44382 )
  V =        16.32
Selected cell (from UM rr/UM ttt/UM f):
44     2.4403     2.6578     2.9188   106.3171   105.6096   104.9265         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:21:19 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Maximum reflection width (in deg): 0.99
I/sigma threshold: 7.00

   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000421    0.000358    0.000481 )
       0.006825   -0.004065    0.004625   (  0.000331    0.000282    0.000379 )
      -0.006355   -0.009613   -0.006749   (  0.000335    0.000284    0.000382 )
   M - matrix:
       0.000065   -0.000031   -0.000032   ( 1067.801521   598.673077   620.762906 )
      -0.000031    0.000031    0.000061   ( 598.673077   541.698924   416.720523 )
      -0.000032    0.000061    0.000154   ( 620.762906   416.720523   633.392653 )
    unit cell:
        2.44(12)   2.66(9)   2.92(14)       
      106(4)     106(4)    105(3)     
      V = 16(1) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (109,max:110)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=202, end=251,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_202.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_202.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_202.rpb
PROFFITPEAK info: 2632 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 48 obs out of 787 (total:787,skipped:0) (6.10%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
********************** 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 48 obs out of 787 (total:787,skipped:0) (6.10%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 12 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 11 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 9 pars)...
UB fit with 48 obs out of 787 (total:787,skipped:0) (6.10%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 12 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 11 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 10 pars)...
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 9 pars)...
787 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Run 1 Omega scan: (-60.000 - 2.750,251 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: 49 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 48 obs out of 787 (total:787,skipped:0) (6.10%)
    unit cell:
        2.44(11)   2.66(9)   2.92(14)       
      106(3)     106(4)    105(3)     
      V = 16(1) 
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 1 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 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 2 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 0 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
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 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 48 obs out of 787 (total:787,skipped:0) (6.10%)
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=251, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=202, end=251,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_202.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_202.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_202.rpb
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 11:21:23 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 11:21:25 2024)
ID: 16048; threads 62; handles 1561; mem 611984.00 (5966952.00)kB; time: 2d 23h 25m 29s

MEMORY INFO: Memory PF:12390.0, Ph:7434.0, V:5827.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:597.6,peak PF: 966.5, WS: 222.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 26.6 (#12)
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 11:21:25 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 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  388.48001 Y  193.31281
   - 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_7294\exp_7294.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:21:25 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: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 11:21:25 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 1 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 12 peaks
Realloc peak location table for 12 peaks
PEAK EXTRACT INFO: 10 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 10 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   3.382   1.847    11.5      106.0    21.5
       5   1.816   1.159     8.8       56.0     9.8
All:
      10   3.382   1.159    10.2       81.0    15.7
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   3.382   1.847    11.5      106.0    21.5
      10   3.382   1.159    10.2       81.0    15.7
All:
      10   3.382   1.159    10.2       81.0    15.7
Realloc peak table for 110 peaks
Realloc peak location table for 110 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 10 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 11:21:25 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:21:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
10 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)

AUTO INFO: Finished at Thu Sep 19 11:21:25 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:21:25 2024)
ID: 16048; threads 62; handles 1561; mem 611984.00 (5966952.00)kB; time: 2d 23h 25m 30s

MEMORY INFO: Memory PF:12390.0, Ph:7446.0, V:5827.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:597.6,peak PF: 966.5, WS: 222.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:23.8 (#31)
MEMORY INFO: Tracker: RED 26.6 (#12)
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:12391.0, Ph:7449.0, V:5828.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:599.4,peak PF: 966.5, WS: 224.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1005),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
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 11:21:25 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Data reduction with automatic settings
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000409    0.000347    0.000467 )
       0.006825   -0.004065    0.004625   (  0.000327    0.000278    0.000374 )
      -0.006355   -0.009613   -0.006749   (  0.000324    0.000275    0.000370 )
      2.44030 (    0.11314 )     2.65783 (    0.08594 )     2.91880 (    0.13625 )
    106.31714 (    3.41854 )   105.60962 (    4.05376 )   104.92655 (    3.36530 )
  V =        16.32
Selected cell (from UM rr/UM ttt/UM f):
44     2.4403     2.6578     2.9188   106.3171   105.6096   104.9265         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:21:25 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Maximum reflection width (in deg): 0.99
I/sigma threshold: 7.00

   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000409    0.000347    0.000467 )
       0.006825   -0.004065    0.004625   (  0.000327    0.000278    0.000374 )
      -0.006355   -0.009613   -0.006749   (  0.000324    0.000275    0.000370 )
   M - matrix:
       0.000065   -0.000031   -0.000032   ( 1031.709848   578.443786   599.831361 )
      -0.000031    0.000031    0.000061   ( 578.443786   523.415365   402.718599 )
      -0.000032    0.000061    0.000154   ( 599.831361   402.718599   612.180886 )
    unit cell:
        2.44(11)   2.66(9)   2.92(14)       
      106(3)     106(4)    105(3)     
      V = 16(1) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (109,max:110)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=226, end=275,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_226.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.rpb
PROFFITPEAK info: 2799 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 55 obs out of 864 (total:864,skipped:0) (6.37%)
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000409    0.000347    0.000467 )
       0.006825   -0.004065    0.004625   (  0.000327    0.000278    0.000374 )
      -0.006355   -0.009613   -0.006749   (  0.000324    0.000275    0.000370 )
   M - matrix:
       0.000094    0.000013    0.000017   (  0.000005    0.000003    0.000003 )
       0.000013    0.000084    0.000019   (  0.000003    0.000005    0.000003 )
       0.000017    0.000019    0.000072   (  0.000003    0.000003    0.000003 )
    unit cell:
        2.67(7)   2.84(7)  3.11(8)       
      103(2)    100(2)    96(2)    
      V = 22.3(10) 
********************** 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 55 obs out of 864 (total:864,skipped:0) (6.37%)
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000143    0.000143    0.000089 )
       0.006825   -0.004065    0.004625   (  0.000174    0.000174    0.000108 )
      -0.006355   -0.009613   -0.006749   (  0.000158    0.000157    0.000098 )
   M - matrix:
       0.000094    0.000013    0.000017   (  0.000005    0.000003    0.000003 )
       0.000013    0.000084    0.000019   (  0.000003    0.000005    0.000003 )
       0.000017    0.000019    0.000072   (  0.000003    0.000003    0.000003 )
    unit cell:
        2.67(7)   2.84(7)  3.11(8)       
      103(2)    100(2)    96(2)    
      V = 22.3(10) 
OTKP changes: 51 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 13 pars)...
OTKP changes: 56 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 12 pars)...
OTKP changes: 56 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 11 pars)...
OTKP changes: 56 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 10 pars)...
OTKP changes: 56 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 10 pars)...
OTKP changes: 56 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 9 pars)...
UB fit with 52 obs out of 864 (total:864,skipped:0) (6.02%)
   UB - matrix:
       0.005774    0.000925   -0.005388   (  0.000240    0.000206    0.000167 )
       0.006432   -0.004240    0.004061   (  0.000240    0.000206    0.000166 )
      -0.004373   -0.008093   -0.005103   (  0.000311    0.000267    0.000216 )
   M - matrix:
       0.000094    0.000014    0.000011   (  0.000004    0.000003    0.000002 )
       0.000014    0.000091    0.000015   (  0.000003    0.000005    0.000002 )
       0.000011    0.000015    0.000063   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.65(6)  2.70(7)  3.25(7)       
      100(2)    97(2)    97(2)    
      V = 22.4(9) 
OTKP changes: 50 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 7 used reflections and 13 pars)...
OTKP changes: 52 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 6 used reflections and 12 pars)...
OTKP changes: 52 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 6 used reflections and 11 pars)...
OTKP changes: 52 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 6 used reflections and 10 pars)...
OTKP changes: 52 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 6 used reflections and 10 pars)...
OTKP changes: 52 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 6 used reflections and 9 pars)...
864 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Run 1 Omega scan: (-60.000 - 8.750,275 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: 76 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 55 obs out of 864 (total:864,skipped:0) (6.37%)
    unit cell:
        2.65(6)  2.70(7)  3.25(7)       
      100(2)    97(2)    97(2)    
      V = 22.4(9) 
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 1 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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)...
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 3 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 used reflections and 5 pars)...
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 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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
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.
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 3 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
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 4 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 4 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 4 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 2 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
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 4 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 4 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
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.
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
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 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
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 2 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 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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)...
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 3 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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)...
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 4 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
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)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 62 obs out of 864 (total:864,skipped:0) (7.18%)
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=275, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=226, end=275,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_226.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
0 of 6 peaks identified as outliers and rejected
6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1.tabbin file
6 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.55- 2.55  |         1    |    0.810 ( 0.000)   |    0.020 ( 0.000)   |    0.949 ( 0.000)   |
  1.89- 1.89  |         1    |    0.047 ( 0.000)   |    0.056 ( 0.000)   |    1.744 ( 0.000)   |
  1.41- 1.41  |         1    |    0.108 ( 0.000)   |    0.090 ( 0.000)   |    1.532 ( 0.000)   |
  1.30- 1.30  |         1    |    0.028 ( 0.000)   |    0.034 ( 0.000)   |    2.003 ( 0.000)   |
  1.11- 1.11  |         1    |    0.027 ( 0.000)   |    0.018 ( 0.000)   |    1.051 ( 0.000)   |
  1.01- 1.01  |         1    |    0.123 ( 0.000)   |    0.064 ( 0.000)   |    8.457 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.55- 1.01  |         6    |    0.190 ( 0.279)   |    0.047 ( 0.026)   |    2.623 ( 2.635)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 8.750,275 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: 76 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=275, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=226, end=275,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_226.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
0 of 6 peaks identified as outliers and rejected
6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1.tabbin file
6 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.13- 2.13  |         1    |    0.040 ( 0.000)   |    0.034 ( 0.000)   |    1.952 ( 0.000)   |
  2.05- 2.05  |         1    |    0.105 ( 0.000)   |    0.068 ( 0.000)   |    1.493 ( 0.000)   |
  1.86- 1.86  |         1    |    0.050 ( 0.000)   |    0.050 ( 0.000)   |    1.274 ( 0.000)   |
  1.85- 1.85  |         1    |    0.676 ( 0.000)   |    0.104 ( 0.000)   |    0.629 ( 0.000)   |
  1.12- 1.12  |         1    |    0.074 ( 0.000)   |    0.023 ( 0.000)   |    8.492 ( 0.000)   |
  0.87- 0.87  |         1    |    0.042 ( 0.000)   |    0.024 ( 0.000)   |    1.601 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.13- 0.87  |         6    |    0.165 ( 0.230)   |    0.051 ( 0.029)   |    2.573 ( 2.677)   |

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- 0.7  |         1    |    0.040 ( 0.000)   |    0.034 ( 0.000)   |    1.952 ( 0.000)   |
  0.7- 0.7  |         1    |    0.105 ( 0.000)   |    0.068 ( 0.000)   |    1.493 ( 0.000)   |
  0.8- 0.8  |         1    |    0.050 ( 0.000)   |    0.050 ( 0.000)   |    1.274 ( 0.000)   |
  0.8- 0.8  |         1    |    0.676 ( 0.000)   |    0.104 ( 0.000)   |    0.629 ( 0.000)   |
  1.3- 1.3  |         1    |    0.074 ( 0.000)   |    0.023 ( 0.000)   |    8.492 ( 0.000)   |
  1.7- 1.7  |         1    |    0.042 ( 0.000)   |    0.024 ( 0.000)   |    1.601 ( 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- 1.7  |         6    |    0.165 ( 0.230)   |    0.051 ( 0.029)   |    2.573 ( 2.677)   |

Too few strong peaks to use incidence angle mask size adjustment
Realloc peak table for 964 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       263 lp-corr:         3
Maximum peak integral for reflections I/sig<=    100 - raw:       377 lp-corr:         4
Maximum peak integral for reflections I/sig<=  10000 - raw:       377 lp-corr:         4
PROFFITPEAK - Finished at Thu Sep 19 11:21:31 2024
PROFFITMAIN - Started at Thu Sep 19 11:21:31 2024

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 8.750,275 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: 62 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
? singular matrix due to nobs<3 (nobs:0,count:6,pRefineOrientODX_CRY)
UB fit with 0 obs out of 6 (total:6,skipped:0) (0.00%)
    unit cell:
        2.44(5)   2.66(6)   2.92(6)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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=275, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=275, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=226, end=275,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_226.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_226.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:2,count:6,pRefineOrientODX_CRY)
UB fit with 2 obs out of 6 (total:6,skipped:0) (33.33%)
    unit cell:
        2.44(4)   2.66(8)   2.92(6)       
      106(2)    106(2)    105(2)    
      V = 16.3(6) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_1.rrpprof
42 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:21:32 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 8.750,275 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
4 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-850.0000 max=284.0000
PROFFIT INFO: signal sum lp corr: min=-10.1761 max=3.9276
PROFFIT INFO: background sum: min=569.0000 max=9287.0000
PROFFIT INFO: background sum sig2: min=712.0000 max=8766.0000
PROFFIT INFO: num of signal pixels: min=712 max=4193
PROFFIT INFO: Inet: min=-1923.9536 max=3927.6121
PROFFIT INFO: sig(Inet): min=339.9362 max=1317.6144
PROFFIT INFO: Inet/sig(Inet): min=-2.17 max=4.26
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       20      28      33      35      37      38      38      38      38      38      38
Percent     52.6    73.7    86.8    92.1    97.4   100.0   100.0   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10           42    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           42    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3928-      2464             3          3269.38           3.59      66.67
      2445-      1752             3          1988.40           2.55      33.33
      1702-      1391             3          1514.44           1.62       0.00
       800-       378             3           532.19           0.96       0.00
       286-       169             3           227.07           0.43       0.00
        96-        80             3            89.41           0.14       0.00
       -20-      -120             3           -66.94          -0.13       0.00
      -215-      -339             3          -292.57          -0.37       0.00
      -420-      -497             3          -468.92          -0.67       0.00
      -559-     -1924            11         -1071.58          -1.46       0.00
------------------------------------------------------------------------------------
      3928-     -1924            38           226.05           0.22       7.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.19-      2.01             3          1481.62           1.74       33.33
      2.01-      1.58             3           -86.65          -0.14        0.00
      1.44-      1.25             3           472.20           0.38       33.33
      1.25-      1.22             3           220.06           0.34        0.00
      1.17-      1.16             3          -851.41          -0.88        0.00
      1.16-      1.05             3          1073.02           1.18        0.00
      1.05-      1.01             3          -274.31          -0.24        0.00
      0.99-      0.95             3          -227.82          -0.24        0.00
      0.95-      0.95             3           156.15           0.01        0.00
      0.93-      0.80            11           245.59           0.17        9.09
------------------------------------------------------------------------------------
      2.19-      0.80            38           226.05           0.22        7.89
 
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_7294\plots_red\exp_7294_auto_absscale.dat
Started at Thu Sep 19 11:21:32 2024
Sorting 38 observations
0 unique observations with >     7.00 F2/sig(F2)
38 observations in 1 runs
Run #  start #  end #  total #
    1      10     265     256
Total number of frames 256
Maximum number of 0 frame scales suggested for reliable scaling
Can't fit requested scale/empirical absorption model (pTmpToScale3AbspackHKL)

******************************************************************************
*                 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_7294\exp_7294_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:11/266
38 reflections read from tmp file
6 reflections are rejected (0 as outliers, 6 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     16

Initial Chi^2=   3.01719
Cycle 1, Chi^2=   1.03452
Current error model SIG(F2)^2 =   1.67*(I_RAW + I_BACK)+(1.34799*<F2>)^2
Cycle 2, Chi^2=   1.00209
Current error model SIG(F2)^2 =   2.06*(I_RAW + I_BACK)+(1.00426*<F2>)^2
Cycle 3, Chi^2=   1.00042
Current error model SIG(F2)^2 =   2.01*(I_RAW + I_BACK)+(1.06199*<F2>)^2
Cycle 4, Chi^2=   0.99998
Current error model SIG(F2)^2 =   2.03*(I_RAW + I_BACK)+(1.04479*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 =   2.02*(I_RAW + I_BACK)+(1.05001*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   2.02*(I_RAW + I_BACK)+(1.05001*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3928-      2464             3          3269.38           3.59      66.67
      2445-      1752             3          1988.40           2.55      33.33
      1702-      1391             3          1514.44           1.62       0.00
       800-       378             3           532.19           0.96       0.00
       286-       169             3           227.07           0.43       0.00
        96-        80             3            89.41           0.14       0.00
       -20-      -120             3           -66.94          -0.13       0.00
      -215-      -339             3          -292.57          -0.37       0.00
      -420-      -497             3          -468.92          -0.67       0.00
      -559-     -1924            11         -1071.58          -1.46       0.00
------------------------------------------------------------------------------------
      3928-     -1924            38           226.05           0.22       7.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.19-      2.01             3          1481.62           1.74       33.33
      2.01-      1.58             3           -86.65          -0.14        0.00
      1.44-      1.25             3           472.20           0.38       33.33
      1.25-      1.22             3           220.06           0.34        0.00
      1.17-      1.16             3          -851.41          -0.88        0.00
      1.16-      1.05             3          1073.02           1.18        0.00
      1.05-      1.01             3          -274.31          -0.24        0.00
      0.99-      0.95             3          -227.82          -0.24        0.00
      0.95-      0.95             3           156.15           0.01        0.00
      0.93-      0.80            11           245.59           0.17        9.09
------------------------------------------------------------------------------------
      2.19-      0.80            38           226.05           0.22        7.89
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.19-      2.01             3          1481.62           1.74       33.33
      2.19-      1.58             6           697.49           0.80       16.67
      2.19-      1.25             9           622.39           0.66       22.22
      2.19-      1.22            12           521.81           0.58       16.67
      2.19-      1.16            15           247.16           0.29       13.33
      2.19-      1.05            18           384.81           0.44       11.11
      2.19-      1.01            21           290.65           0.34        9.52
      2.19-      0.95            24           225.84           0.27        8.33
      2.19-      0.95            27           218.09           0.24        7.41
      2.19-      0.80            38           226.05           0.22        7.89
------------------------------------------------------------------------------------
      2.19-      0.80            38           226.05           0.22        7.89
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:3927.612,used system gain:1.0)!

Without outlier rejection...
Rint      0.988; Rsigma      0.756:  data 38  -> merged 22
With outlier rejection (microED)...
Rint      0.880; Rsigma      0.756:  data 38  -> merged 22
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (2.440, 2.658, 2.919), (alpha, beta, gamma) = (106.317, 105.610, 104.927)
wavelength: 0.025100
dmin, dmax value (Ang): 0.804330, 2.192292


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

   range              data     theory  redun    '%'       total
   2.92 -    2.01        2        6     2.00    33.33        4
   1.61 -    1.38        2        6     2.00    33.33        4
   1.38 -    1.25        1        6     2.00    16.67        2
   1.22 -    1.11        3        6     2.00    50.00        6
   1.10 -    1.04        3        6     1.33    50.00        4
   1.02 -    0.98        2        6     1.50    33.33        3
   0.98 -    0.95        1        6     2.00    16.67        2
   0.95 -    0.90        3        6     2.00    50.00        6
   0.88 -    0.85        3        6     1.33    50.00        4
   0.85 -    0.80        2        9     1.50    22.22        3
 ---------------------------------------------------------------
   2.92 -    0.80       22       63     1.73    34.92       38
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:21:32 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: 

   2.440297   2.657811   2.918777 106.3168 105.6097 104.9267 

      38 Reflections read from file exp_7294_auto.hkl

       4 Reflections used for space-group determination (up to diffraction limit of 2.01A); mean (I/sigma) =    1.26


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


N (total) =           0      2      4      2      2      4      4      4      4


N (int>3sigma) =      0      1      1      0      0      1      1      1      1


Mean intensity =    0.0   16.5   10.8    5.1    5.1   10.8   10.8   10.8   10.8


Mean int/sigma =    0.0    2.0    1.3    0.5    0.5    1.3    1.3    1.3    1.3

Lattice type: I chosen          Volume:        16.32

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       1.582    2.440    2.520   62.34   77.03   72.14 

Niggli form:     a.a =     2.501      b.b =     5.955      c.c =     6.351
                 b.c =     2.855      a.c =     0.894      a.b =     1.184 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 1.073 [     1] Vol =      8.2
Cell:    1.582   2.440   2.520   62.34   77.03   72.14    Volume:         8.16
Matrix:-0.5000 -0.5000 -0.5000 -1.0000  0.0000  0.0000 -0.5000  0.5000 -0.5000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      0      2      2      0      2      2      0      4


N (int>3sigma) =      0      0      1      1      0      1      1      0      1


Mean intensity =    0.0    0.0   16.5   16.5    0.0   16.5   16.5    0.0   10.8


Mean int/sigma =    0.0    0.0    2.0    2.0    0.0    2.0    2.0    0.0    1.3


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.674 [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    1.073        1

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=1.26 < 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=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7294_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   1.581522   2.440297   2.520184  62.3445  77.0340  72.1359
ZERR    1.00   0.077954   0.038162   0.088455   0.4510   1.2622   2.2932
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 1.00 1.00 1.00 1.00 1.00
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_7294\exp_7294_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 1.5815 2.4403 2.5202 62.3445 77.0340 72.1359
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 17,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 17
Resolution range: ( 2.014 - 0.804)
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_7294\exp_7294_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  
-----------------------------------------------------------------------------------------------------------------
      3928-     1307        6        6         4       1.5        1871.41       2.10    0.945    0.945    1.391
      1307-      800        3        3         2       1.5         975.16       1.45    1.000    1.000    1.865
       800-      309        4        4         2       2.0         411.83       0.45    1.000    1.000    4.086
       309-      264        3        3         2       1.5         271.70       0.21    1.000    1.000    7.686
       264-       83        4        4         2       2.0         164.11       0.30    1.000    1.000    7.176
        83-       27        4        4         2       2.0          28.51       0.03    1.000    1.000    9.938
        27-     -201        4        4         2       2.0        -135.35      -0.20    1.000    1.000    0.000
      -201-     -514        4        4         2       2.0        -484.44      -0.83    0.605    0.605    0.000
      -514-     -861        4        4         2       2.0        -773.58      -1.05    0.311    0.311    0.000
      -861-    -1924        2        2         2       1.0       -1611.66      -2.03    0.000    0.000    0.000
-----------------------------------------------------------------------------------------------------------------
      3928-    -1924       38       38        22       1.7         226.05       0.22    0.880    0.880    6.327
 

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 
--------------------------------------------------------------------------------------------------------------------------
  2.19- 1.61        4        4        2                2.0        1081.14      1.26     1.000    1.000    1.966   -0.568
  1.61- 1.38        4        4        2                2.0        -292.02     -0.56     1.000    1.000    0.000   -0.509
  1.38- 1.22        2        2        1                2.0        1307.09      1.71     0.871    0.871    1.231    0.000
  1.22- 1.10        6        6        3                2.0        -102.07     -0.07     0.759    0.759    0.000   -0.472
  1.10- 1.02        4        4        3                1.3         561.17      0.82     1.000    1.000   18.385   -0.988
  1.02- 0.98        3        3        2                1.5        -736.23     -1.09     0.077    0.077    0.000    0.988
  0.98- 0.95        2        2        1                2.0          82.69      0.22     1.000    1.000    2.449    0.000
  0.95- 0.88        6        6        3                2.0        -130.52     -0.32     0.901    0.901    0.000   -0.514
  0.88- 0.85        4        4        3                1.3        -509.89     -0.56     1.000    1.000    0.000   -0.371
  0.85- 0.80        3        3        2                1.5        2017.68      2.06     1.000    1.000    1.865   -0.270
--------------------------------------------------------------------------------------------------------------------------
  2.19- 0.80       38       38       22                1.7         226.05      0.22     0.880    0.880    6.327   -0.306
 

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 
--------------------------------------------------------------------------------------------------------------------------
  2.19- 1.61        4        6        2    33.3        2.0        1081.14      1.97     1.000    1.000    1.966   -0.568
  1.61- 1.38        4        6        2    33.3        2.0        -292.02     -0.76     1.000    1.000    0.000   -0.509
  1.38- 1.22        2        6        1    16.7        2.0        1307.09      2.61     0.871    0.871    1.231    0.000
  1.22- 1.10        6        6        3    50.0        2.0        -102.07     -0.18     0.759    0.759    0.000   -0.472
  1.10- 1.02        4        6        3    50.0        1.3         561.17      0.84     1.000    1.000   18.385   -0.988
  1.02- 0.98        3        6        2    33.3        1.5        -736.23     -1.28     0.077    0.077    0.000    0.988
  0.98- 0.95        2        6        1    16.7        2.0          82.69      0.33     1.000    1.000    2.449    0.000
  0.95- 0.88        6        6        3    50.0        2.0        -130.52     -0.33     0.901    0.901    0.000   -0.514
  0.88- 0.85        4        6        3    50.0        1.3        -509.89     -0.63     1.000    1.000    0.000   -0.371
  0.85- 0.80        3        8        2    25.0        1.5        2017.68      2.25     1.000    1.000    1.865   -0.270
--------------------------------------------------------------------------------------------------------------------------
  2.19- 0.80       38       62       22    35.5        1.7         226.05      0.30     0.880    0.880    6.327   -0.306
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
? singular matrix due to nobs<3 (nobs:2,count:6,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7294/exp_7294_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 38 reflections on 275 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 115 reflections on 22 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 70 reflections on 22 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 11:21:32 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: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
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_7294\struct\olex2_exp_7294_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\struct\olex2_exp_7294_auto\exp_7294_auto_template.log" for further details

Process information (Thu Sep 19 11:21:59 2024)
ID: 16048; threads 62; handles 1561; mem 750864.00 (6126344.00)kB; time: 2d 23h 26m 3s

MEMORY INFO: Memory PF:12517.0, Ph:7613.0, V:5982.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:733.3,peak PF: 966.5, WS: 357.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 11:21:59 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.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  388.48001 Y  193.31281
   - 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_7294\exp_7294.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:21:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 3882 peaks in the peak location table
3882 peak locations are merged to 1219 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1219 unindexed peaks to the CrysAlis peak table (1219 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:22:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.48, y0: 193.31, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
1155 peak differences on 394 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737720!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 1155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTTSOLUTION  1:   2 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTTSOLUTION  1:   3 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTTSOLUTION  1:   4 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTTSOLUTION  1:   6 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
UM TTTSOLUTION  1:   8 15(sub) 33(all), aP(31, 0)    2.89    7.24   44.05  87.75  88.14  79.49 pr:    906.13, r:     906.13
Peak table: 500(sub) 1155(all)
Best cell:    15 indexed, Niggli aP(31, 0):     2.89     7.24    44.05    87.75    88.14    79.49 prim:    906.13, red:     906.13
Make subset: 0.00023
Make T-vectors: 0.18472
Make unit cell: 0.49940
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 1155 (total:1155,skipped:0) (2.77%)
   UB - matrix:
       0.006163    0.002013   -0.000083   (  0.000149    0.000197    0.000120 )
      -0.006157    0.002679   -0.000184   (  0.000211    0.000279    0.000169 )
      -0.001411    0.001108    0.000534   (  0.000205    0.000271    0.000164 )
   M - matrix:
       0.000078   -0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006    0.000013   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.882(19)  7.22(5) 44.04(16)       
      88.0(4)    88.8(4)  79.6(6)   
      V = 900(9) 
UB fit with 32 obs out of 1155 (total:1155,skipped:0) (2.77%)
   UB - matrix:
       0.006243    0.001994   -0.000076   (  0.000056    0.000018    0.000004 )
      -0.006126    0.002702   -0.000186   (  0.000071    0.000024    0.000005 )
      -0.001390    0.001112    0.000534   (  0.000022    0.000007    0.000002 )
   M - matrix:
       0.000078   -0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006    0.000013   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.882(19)  7.22(5) 44.04(16)       
      88.0(4)    88.8(4)  79.6(6)   
      V = 900(9) 
UB fit with 33 obs out of 1155 (total:1155,skipped:0) (2.86%)
   UB - matrix:
       0.006258    0.001994   -0.000078   (  0.000052    0.000016    0.000003 )
      -0.006158    0.002683   -0.000181   (  0.000076    0.000024    0.000005 )
      -0.001395    0.001105    0.000535   (  0.000024    0.000007    0.000001 )
   M - matrix:
       0.000079   -0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.871(19)  7.25(5) 44.05(16)       
      88.3(4)    88.4(4)  79.7(5)   
      V = 901(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 32 obs out of 1155 (total:1155,skipped:0) (2.77%)
   UB - matrix:
       0.006243    0.001994   -0.000076   (  0.000056    0.000018    0.000004 )
      -0.006126    0.002702   -0.000186   (  0.000071    0.000024    0.000005 )
      -0.001390    0.001112    0.000534   (  0.000022    0.000007    0.000002 )
   M - matrix:
       0.000078   -0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006    0.000013   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.882(19)  7.22(5) 44.04(16)       
      88.0(4)    88.8(4)  79.6(6)   
      V = 900(9) 
   UB - matrix:
       0.006258    0.001994   -0.000078   (  0.000052    0.000016    0.000003 )
      -0.006158    0.002683   -0.000181   (  0.000076    0.000024    0.000005 )
      -0.001395    0.001105    0.000535   (  0.000024    0.000007    0.000001 )
   M - matrix:
       0.000079   -0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000006    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 1155 (total:1155,skipped:0) (3.12%)
    unit cell:
       2.871(19)  7.25(5) 44.05(16)       
      88.3(4)    88.4(4)  79.7(5)   
      V = 901(9) 
   UB - matrix:
       0.006289    0.002089   -0.000067   (  0.000056    0.000014    0.000006 )
      -0.006312    0.002588   -0.000185   (  0.000045    0.000011    0.000004 )
      -0.001459    0.001090    0.000537   (  0.000016    0.000004    0.000002 )
   M - matrix:
       0.000082   -0.000005   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 1219 (total:1219,skipped:0) (5.25%)
    unit cell:
       2.813(15)  7.26(4) 43.88(15)       
      88.9(5)    89.4(5)  81.3(4)   
      V = 885(7) 
   UB - matrix:
       0.006130    0.002090   -0.000059   (  0.000068    0.000014    0.000007 )
      -0.006303    0.002571   -0.000183   (  0.000048    0.000010    0.000005 )
      -0.001470    0.001089    0.000539   (  0.000015    0.000003    0.000002 )
   M - matrix:
       0.000079   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 1219 (total:1219,skipped:0) (5.25%)
    unit cell:
       2.853(18)  7.29(4) 43.89(16)       
      89.8(6)    90.0(6)  80.7(5)   
      V = 901(8) 
   UB - matrix:
       0.006130    0.002090   -0.000059   (  0.000068    0.000014    0.000007 )
      -0.006303    0.002571   -0.000183   (  0.000048    0.000010    0.000005 )
      -0.001470    0.001089    0.000539   (  0.000015    0.000003    0.000002 )
   M - matrix:
       0.000079   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 1219 (total:1219,skipped:0) (5.25%)
    unit cell:
       2.853(18)  7.29(4) 43.89(16)       
      89.8(6)    90.0(6)  80.7(5)   
      V = 901(8) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 388.48, 193.31; start indexation (full peak table): 4.3%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 6.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.5%
 New detector origin: x=387.220 y=196.726 (6.7% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 4.7%; starting indexation 4.3%
FINDCENTERHKLSHIFT INFO: final x, y: 387.22, 196.73

   UB - matrix:
       0.006278    0.002094   -0.000054   (  0.000048    0.000041    0.000004 )
      -0.006453    0.002552   -0.000174   (  0.000038    0.000032    0.000003 )
      -0.001493    0.001095    0.000540   (  0.000014    0.000012    0.000001 )
   M - matrix:
       0.000083   -0.000005   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 1219 (total:1219,skipped:0) (4.18%)
    unit cell:
       2.78(2)  7.31(6) 44.06(13)       
      90.9(4)  89.9(4)  81.0(7)   
      V = 885(11) 
   UB - matrix:
       0.006299    0.002086   -0.000055   (  0.000048    0.000042    0.000004 )
      -0.006479    0.002563   -0.000172   (  0.000035    0.000032    0.000003 )
      -0.001488    0.001087    0.000540   (  0.000015    0.000014    0.000001 )
   M - matrix:
       0.000084   -0.000005   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 1219 (total:1219,skipped:0) (4.27%)
    unit cell:
       2.78(2)  7.31(6) 44.06(12)       
      90.8(4)  89.7(4)  80.8(7)   
      V = 883(11) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:22:01 2024)
*******************************************************************************************************

Bravais lattice type: P
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
3882 peak locations are merged to 1219 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1219 unindexed peaks to the CrysAlis peak table (1219 with profile info)

   UB - matrix:
       0.006197    0.002055   -0.000056   (  0.000043    0.000041    0.000004 )
      -0.006414    0.002561   -0.000173   (  0.000032    0.000031    0.000003 )
      -0.001480    0.001089    0.000540   (  0.000014    0.000014    0.000001 )
   M - matrix:
       0.000082   -0.000005   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 1219 (total:1219,skipped:0) (4.51%)
    unit cell:
       2.82(2)  7.36(6) 44.05(12)       
      90.9(4)  89.7(4)  80.3(7)   
      V = 900(11) 
AUTO INFO: Finished at Thu Sep 19 11:22:01 2024
UB fit with 67 obs out of 1219 (total:1219,skipped:0) (5.50%)
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000043    0.000041    0.000004 )
       0.006825   -0.004065    0.004625   (  0.000032    0.000031    0.000003 )
      -0.006355   -0.009613   -0.006749   (  0.000014    0.000014    0.000001 )
   M - matrix:
       0.000107    0.000026    0.000029   (  0.000003    0.000002    0.000002 )
       0.000026    0.000097    0.000034   (  0.000002    0.000003    0.000002 )
       0.000029    0.000034    0.000085   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.59(4)   2.79(4)  3.03(5)       
      109(1)    104(1)    99(1)    
      V = 19.4(5) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:22:02 2024)
ID: 16048; threads 60; handles 1561; mem 766528.00 (6109960.00)kB; time: 2d 23h 26m 6s

MEMORY INFO: Memory PF:12560.0, Ph:7664.0, V:5966.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:748.6,peak PF: 966.5, WS: 371.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12566.0, Ph:7664.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:754.9,peak PF: 966.5, WS: 376.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:22:02 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Data reduction with automatic settings
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000043    0.000041    0.000004 )
       0.006825   -0.004065    0.004625   (  0.000032    0.000031    0.000003 )
      -0.006355   -0.009613   -0.006749   (  0.000014    0.000014    0.000001 )
      2.44030 (    0.00810 )     2.65783 (    0.00612 )     2.91880 (    0.00915 )
    106.31714 (    0.24574 )   105.60962 (    0.28119 )   104.92655 (    0.24774 )
  V =        16.32
Selected cell (from UM rr/UM ttt/UM f):
31     2.4403     2.6578     2.9188   106.3171   105.6096   104.9265         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_lattice.dat)
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DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_pets)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_chi2bm.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:22:02 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Maximum reflection width (in deg): 0.99
I/sigma threshold: 7.00

   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000043    0.000041    0.000004 )
       0.006825   -0.004065    0.004625   (  0.000032    0.000031    0.000003 )
      -0.006355   -0.009613   -0.006749   (  0.000014    0.000014    0.000001 )
   M - matrix:
       0.000107    0.000026    0.000029   (  0.000003    0.000002    0.000002 )
       0.000026    0.000097    0.000034   (  0.000002    0.000003    0.000002 )
       0.000029    0.000034    0.000085   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.440(8)   2.658(6)   2.919(9)       
      106.3(2)   105.6(3)   104.9(2)   
      V = 16.32(8) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_370.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.rpb
PROFFITPEAK info: 3962 peaks in the peak location table
UB fit with 70 obs out of 1241 (total:1241,skipped:0) (5.64%)
   UB - matrix:
       0.006642    0.001534   -0.005093   (  0.000043    0.000041    0.000004 )
       0.006825   -0.004065    0.004625   (  0.000032    0.000031    0.000003 )
      -0.006355   -0.009613   -0.006749   (  0.000014    0.000014    0.000001 )
   M - matrix:
       0.000106    0.000025    0.000025   (  0.000003    0.000003    0.000002 )
       0.000025    0.000096    0.000028   (  0.000003    0.000004    0.000002 )
       0.000025    0.000028    0.000079   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.57(4)   2.75(5)   3.06(5)       
      106(1)    102(1)    100(1)    
      V = 19.7(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 70 obs out of 1241 (total:1241,skipped:0) (5.64%)
   UB - matrix:
       0.006014    0.001046   -0.005325   (  0.000147    0.000149    0.000104 )
       0.006520   -0.004179    0.004110   (  0.000146    0.000148    0.000104 )
      -0.005246   -0.008823   -0.005808   (  0.000201    0.000204    0.000143 )
   M - matrix:
       0.000106    0.000025    0.000025   (  0.000003    0.000003    0.000002 )
       0.000025    0.000096    0.000028   (  0.000003    0.000004    0.000002 )
       0.000025    0.000028    0.000079   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.57(4)   2.75(5)   3.06(5)       
      106(1)    102(1)    100(1)    
      V = 19.7(5) 
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 13 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 12 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 11 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 10 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 10 pars)...
OTKP changes: 71 1 1 1 
UB fit with 70 obs out of 1241 (total:1241,skipped:0) (5.64%)
   UB - matrix:
       0.006014    0.001046   -0.005325   (  0.000147    0.000149    0.000104 )
       0.006520   -0.004179    0.004110   (  0.000146    0.000148    0.000104 )
      -0.005246   -0.008823   -0.005808   (  0.000201    0.000204    0.000143 )
   M - matrix:
       0.000106    0.000025    0.000025   (  0.000003    0.000003    0.000002 )
       0.000025    0.000096    0.000028   (  0.000003    0.000004    0.000002 )
       0.000025    0.000028    0.000079   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.57(4)   2.75(5)   3.06(5)       
      106(1)    102(1)    100(1)    
      V = 19.7(5) 
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 13 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 12 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 11 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 10 pars)...
OTKP changes: 71 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 10 used reflections and 10 pars)...
OTKP changes: 71 1 1 1 
1241 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Run 1 Omega scan: (-60.000 - 44.750,419 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: 83 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 70 obs out of 1241 (total:1241,skipped:0) (5.64%)
    unit cell:
        2.44(3)   2.66(3)   2.92(3)       
      106(1)    105.6(9)  105(1)    
      V = 16.3(3) 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 3 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 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
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 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
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 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 3 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 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 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.
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 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)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 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)...
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 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
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 1 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)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 70 obs out of 1241 (total:1241,skipped:0) (5.64%)
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=419, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_370.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.rpb
0 of 3 peaks identified as outliers and rejected
3 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
3 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1.tabbin file
3 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.30- 2.30  |         1    |    0.021 ( 0.000)   |    0.195 ( 0.000)   |    1.630 ( 0.000)   |
  1.31- 1.31  |         1    |    0.044 ( 0.000)   |    0.038 ( 0.000)   |    0.873 ( 0.000)   |
  1.29- 1.29  |         1    |    0.042 ( 0.000)   |    0.062 ( 0.000)   |    0.708 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.30- 1.29  |         3    |    0.036 ( 0.010)   |    0.099 ( 0.069)   |    1.070 ( 0.401)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 44.750,419 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: 83 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=419, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_370.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.rpb
0 of 3 peaks identified as outliers and rejected
3 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
3 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1.tabbin file
3 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.30- 2.30  |         1    |    0.021 ( 0.000)   |    0.195 ( 0.000)   |    1.630 ( 0.000)   |
  1.31- 1.31  |         1    |    0.044 ( 0.000)   |    0.038 ( 0.000)   |    0.873 ( 0.000)   |
  1.29- 1.29  |         1    |    0.042 ( 0.000)   |    0.062 ( 0.000)   |    0.708 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.30- 1.29  |         3    |    0.036 ( 0.010)   |    0.099 ( 0.069)   |    1.070 ( 0.401)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |         1    |    0.021 ( 0.000)   |    0.195 ( 0.000)   |    1.630 ( 0.000)   |
  1.1- 1.1  |         1    |    0.044 ( 0.000)   |    0.038 ( 0.000)   |    0.873 ( 0.000)   |
  1.1- 1.1  |         1    |    0.042 ( 0.000)   |    0.062 ( 0.000)   |    0.708 ( 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- 1.1  |         3    |    0.036 ( 0.010)   |    0.099 ( 0.069)   |    1.070 ( 0.401)   |

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
Maximum peak integral for reflections I/sig<=    100 - raw:       661 lp-corr:         7
Maximum peak integral for reflections I/sig<=  10000 - raw:       661 lp-corr:         7
PROFFITPEAK - Finished at Thu Sep 19 11:22:11 2024
PROFFITMAIN - Started at Thu Sep 19 11:22:11 2024

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 44.750,419 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: 83 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
Cell refinement skipped due to low number of extracted reflection positions
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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=419, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_370.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_370.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 3 (total:3,skipped:0) (100.00%)
    unit cell:
        2.44(2)   2.66(4)   2.92(3)       
      106(1)    105.6(9)  104.9(10) 
      V = 16.3(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_1.rrpprof
73 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:22:13 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 44.750,419 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-86.0000 max=109.0000
PROFFIT INFO: signal sum lp corr: min=-1.1069 max=1.4731
PROFFIT INFO: background sum: min=105.0000 max=2222.0000
PROFFIT INFO: background sum sig2: min=153.0000 max=1705.0000
PROFFIT INFO: num of signal pixels: min=153 max=820
PROFFIT INFO: Inet: min=-1082.1155 max=1473.1456
PROFFIT INFO: sig(Inet): min=148.4282 max=618.7226
PROFFIT INFO: Inet/sig(Inet): min=-2.76 max=4.05
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       25      43      64      70      70      71      71      71      71      71      71
Percent     35.2    60.6    90.1    98.6    98.6   100.0   100.0   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10           73    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           73    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1473-       728             7           941.75           2.49      14.29
       702-       563             7           612.11           1.59       0.00
       527-       460             7           507.52           1.68       0.00
       453-       323             7           400.74           1.15       0.00
       248-       164             7           210.74           0.85       0.00
       144-        85             7           112.81           0.38       0.00
        80-       -18             7            20.97           0.06       0.00
       -23-      -120             7           -67.54          -0.19       0.00
      -196-      -493             7          -388.18          -1.05       0.00
      -667-     -1082             8          -840.75          -1.97       0.00
------------------------------------------------------------------------------------
      1473-     -1082            71           137.05           0.47       1.41
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.38-      2.01             7           298.52           0.78        0.00
      2.01-      1.44             7            -6.28           0.03        0.00
      1.38-      1.22             7            34.22           0.17        0.00
      1.22-      1.11             7            10.87           0.16        0.00
      1.11-      1.05             7           -11.36           0.15        0.00
      1.04-      0.99             7            19.78           0.14        0.00
      0.97-      0.94             7           213.48           0.78        0.00
      0.94-      0.88             7           105.88           0.48        0.00
      0.88-      0.85             7           647.62           1.77       14.29
      0.85-      0.80             8            67.66           0.22        0.00
------------------------------------------------------------------------------------
      2.38-      0.80            71           137.05           0.47        1.41
 
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_7294\plots_red\exp_7294_auto_absscale.dat
Started at Thu Sep 19 11:22:13 2024
Sorting 71 observations
0 unique observations with >     7.00 F2/sig(F2)
71 observations in 1 runs
Run #  start #  end #  total #
    1       3     415     413
Total number of frames 413
Maximum number of 0 frame scales suggested for reliable scaling
Can't fit requested scale/empirical absorption model (pTmpToScale3AbspackHKL)

******************************************************************************
*                 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_7294\exp_7294_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:4/416
71 reflections read from tmp file
3 reflections are rejected (0 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     34

Initial Chi^2=   1.96263
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97537
Current error model SIG(F2)^2 =   2.06*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =   2.00*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   2.00*(I_RAW + I_BACK)+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1473-       728             7           941.75           1.76       0.00
       702-       563             7           612.11           1.12       0.00
       527-       460             7           507.52           1.19       0.00
       453-       323             7           400.74           0.82       0.00
       248-       164             7           210.74           0.60       0.00
       144-        85             7           112.81           0.27       0.00
        80-       -18             7            20.97           0.04       0.00
       -23-      -120             7           -67.54          -0.14       0.00
      -196-      -493             7          -388.18          -0.69       0.00
      -667-     -1082             8          -840.75          -1.26       0.00
------------------------------------------------------------------------------------
      1473-     -1082            71           137.05           0.35       0.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.38-      2.01             7           298.52           0.55        0.00
      2.01-      1.44             7            -6.28           0.03        0.00
      1.38-      1.22             7            34.22           0.13        0.00
      1.22-      1.11             7            10.87           0.16        0.00
      1.11-      1.05             7           -11.36           0.14        0.00
      1.04-      0.99             7            19.78           0.13        0.00
      0.97-      0.94             7           213.48           0.55        0.00
      0.94-      0.88             7           105.88           0.36        0.00
      0.88-      0.85             7           647.62           1.25        0.00
      0.85-      0.80             8            67.66           0.20        0.00
------------------------------------------------------------------------------------
      2.38-      0.80            71           137.05           0.35        0.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.38-      2.01             7           298.52           0.55        0.00
      2.38-      1.44            14           146.12           0.29        0.00
      2.38-      1.22            21           108.82           0.24        0.00
      2.38-      1.11            28            84.33           0.22        0.00
      2.38-      1.05            35            65.19           0.20        0.00
      2.38-      0.99            42            57.62           0.19        0.00
      2.38-      0.94            49            79.89           0.24        0.00
      2.38-      0.88            56            83.14           0.26        0.00
      2.38-      0.85            63           145.86           0.37        0.00
      2.38-      0.80            71           137.05           0.35        0.00
------------------------------------------------------------------------------------
      2.38-      0.80            71           137.05           0.35        0.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:1473.146,used system gain:1.0)!

Without outlier rejection...
Rint      0.793; Rsigma      1.226:  data 71  -> merged 37
With outlier rejection (microED)...
Rint      0.727; Rsigma      1.226:  data 71  -> merged 37
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (2.440, 2.658, 2.919), (alpha, beta, gamma) = (106.317, 105.610, 104.927)
wavelength: 0.025100
dmin, dmax value (Ang): 0.804330, 2.379287


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

   range              data     theory  redun    '%'       total
   2.92 -    2.01        4        6     2.00    66.67        8
   1.61 -    1.38        3        6     2.00    50.00        6
   1.38 -    1.25        3        6     2.00    50.00        6
   1.22 -    1.11        5        6     1.80    83.33        9
   1.10 -    1.04        4        6     2.00    66.67        8
   1.02 -    0.98        3        6     1.67    50.00        5
   0.98 -    0.95        2        6     2.00    33.33        4
   0.95 -    0.90        4        6     2.00    66.67        8
   0.88 -    0.85        4        6     2.00    66.67        8
   0.85 -    0.80        4        9     1.75    44.44        7
 ---------------------------------------------------------------
   2.92 -    0.80       36       63     1.92    57.14       69
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:22:13 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: 

   2.440297   2.657811   2.918777 106.3168 105.6097 104.9267 

      69 Reflections read from file exp_7294_auto.hkl

       8 Reflections used for space-group determination (up to diffraction limit of 2.01A); mean (I/sigma) =    0.70


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


N (total) =           0      4      6      6      4      8      6      8      8


N (int>3sigma) =      0      0      0      0      0      0      0      0      0


Mean intensity =    0.0    2.1   32.6   36.8   32.6   26.6   20.3   26.6   26.6


Mean int/sigma =    0.0    0.2    0.7    1.0    0.9    0.7    0.6    0.7    0.7

Lattice type: F chosen          Volume:        16.32

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       1.555    1.631    1.675   75.41   82.85   88.94 

Niggli form:     a.a =     2.419      b.b =     2.660      c.c =     2.806
                 b.c =     0.688      a.c =     0.324      a.b =     0.047 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =      4.1
Cell:    1.555   1.631   1.675   75.41   82.85   88.94    Volume:         4.08
Matrix:-0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000  0.0000 -0.5000 -0.5000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      0      0      0      0      0      0      0      8


N (int>3sigma) =      0      0      0      0      0      0      0      0      0


Mean intensity =    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   26.6


Mean int/sigma =    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.7


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 1.473 [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    0.000        0

 P-1		 -1		 Triclinic

  (1)  x, y, z                            (2) -x,-y,-z 
   
WARNING! Due to mean I/sig=0.70 < 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=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7294_auto in P-1 
REM P-1 (#2 in standard setting)
CELL 0.02510   1.555452   1.631037   1.675133  75.4123  82.8500  88.9366
ZERR    1.00   0.000993   0.000331   0.001248   1.6532   1.6579   2.2223
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 1.00 1.00 1.00 1.00 1.00
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_7294\exp_7294_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 1.5555 1.6310 1.6751 75.4123 82.8500 88.9366
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 17,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 17
Resolution range: ( 1.609 - 0.804)
number of symmetry operations: 2
number of primitive operations: 2
space group: 2 P-1
lattice type: P, laue group: 1
point group name: PG-1
symmetry 1  X,  Y,  Z

symmetry 2  -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_7294\exp_7294_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  
-----------------------------------------------------------------------------------------------------------------
       918-      353       18       18        10       1.8         552.33       1.06    0.495    0.495    0.709
       353-      300        6        6         3       2.0         321.22       0.72    0.536    0.536    0.757
       300-      238        6        6         3       2.0         249.67       0.55    1.000    1.000    1.610
       238-      156        6        6         3       2.0         176.34       0.40    0.776    0.776    1.331
       156-      115        6        6         3       2.0         129.91       0.38    0.986    0.986    3.836
       115-       12        6        6         3       2.0          37.03       0.15    1.000    1.000   12.213
        12-      -46        6        6         3       2.0         -39.71      -0.06    1.000    1.000    0.000
       -46-     -169        6        6         3       2.0        -127.30      -0.13    1.000    1.000    0.000
      -169-     -288        6        6         3       2.0        -222.43      -0.26    0.935    0.935    0.000
      -288-     -864        5        5         3       1.7        -671.98      -0.99    0.433    0.433    0.000
-----------------------------------------------------------------------------------------------------------------
       918-     -864       71       71        37       1.9         137.05       0.35    0.727    0.727    3.066
 

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 
--------------------------------------------------------------------------------------------------------------------------
  2.38- 1.61        8        8        4                2.0         265.71      0.49     0.782    0.782    1.235    0.027
  1.61- 1.38        6        6        3                2.0         -13.35      0.02     0.976    0.976    0.000   -0.529
  1.38- 1.22        6        6        3                2.0         -32.10      0.01     0.874    0.874    0.000    0.153
  1.22- 1.10        9        9        5                1.8         -43.12      0.11     0.420    0.420    0.000    0.670
  1.10- 1.02        8        8        4                2.0         141.10      0.37     0.934    0.934    5.144   -0.840
  1.02- 0.98        5        5        3                1.7         -34.71     -0.01     1.000    1.000    3.808   -0.620
  0.98- 0.95        4        4        2                2.0         222.12      0.64     0.714    0.714    1.046   -0.101
  0.95- 0.88        8        8        4                2.0         119.85      0.39     0.746    0.746    3.485    0.147
  0.88- 0.85       10       10        5                2.0         528.51      1.02     0.414    0.414    0.611    0.129
  0.85- 0.80        7        7        4                1.8          25.40      0.12     1.000    1.000    0.000   -0.942
--------------------------------------------------------------------------------------------------------------------------
  2.38- 0.80       71       71       37                1.9         137.05      0.35     0.727    0.727    3.066   -0.067
 

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 
--------------------------------------------------------------------------------------------------------------------------
  2.38- 1.61        8        6        4    66.7        2.0         265.71      0.73     0.782    0.782    1.235    0.027
  1.61- 1.38        6        6        3    50.0        2.0         -13.35      0.02     0.976    0.976    0.000   -0.529
  1.38- 1.22        6        6        3    50.0        2.0         -32.10     -0.02     0.874    0.874    0.000    0.153
  1.22- 1.10        9        6        5    83.3        1.8         -43.12      0.11     0.420    0.420    0.000    0.670
  1.10- 1.02        8        6        4    66.7        2.0         141.10      0.46     0.934    0.934    5.144   -0.840
  1.02- 0.98        5        6        3    50.0        1.7         -34.71      0.06     1.000    1.000    3.808   -0.620
  0.98- 0.95        4        6        2    33.3        2.0         222.12      0.93     0.714    0.714    1.046   -0.101
  0.95- 0.88        8        6        4    66.7        2.0         119.85      0.45     0.746    0.746    3.485    0.147
  0.88- 0.85       10        6        5    83.3        2.0         528.51      1.43     0.414    0.414    0.611    0.129
  0.85- 0.80        7        8        4    50.0        1.8          25.40     -0.01     1.000    1.000    0.000   -0.942
--------------------------------------------------------------------------------------------------------------------------
  2.38- 0.80       71       62       37    59.7        1.9         137.05      0.46     0.727    0.727    3.066   -0.067
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
? singular matrix due to nobs<3 (nobs:0,count:3,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7294/exp_7294_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 69 reflections on 419 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 144 reflections on 34 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 121 reflections on 34 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_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_7294\struct\olex2_exp_7294_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\struct\olex2_exp_7294_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\struct\olex2_exp_7294_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\struct\olex2_exp_7294_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\struct\olex2_exp_7294_auto\olex2\temp\*.*)
AC6 unit cell: 2.44030 2.65783 2.91880 106.31714 105.60962 104.92655
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_7294\struct\olex2_exp_7294_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\struct\olex2_exp_7294_auto\exp_7294_auto_template.log" for further details
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 11:22:20 2024)

Process information (Thu Sep 19 11:22:21 2024)
ID: 16048; threads 58; handles 1548; mem 759084.00 (6110920.00)kB; time: 2d 23h 26m 25s

MEMORY INFO: Memory PF:12531.0, Ph:7643.0, V:5967.0;  
MEMORY INFO: Process info - Handles: 1547, Memory: PF:741.3,peak PF: 966.5, WS: 365.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
