
Process information (Thu Sep 19 14:02:34 2024)
ID: 16048; threads 65; handles 1573; mem 604004.00 (5997048.00)kB; time: 3d 2h 6m 38s

MEMORY INFO: Memory PF:12418.0, Ph:7260.0, V:5856.0;  
MEMORY INFO: Process info - Handles: 1572, Memory: PF:589.8,peak PF: 966.5, WS: 213.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.2 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 14:02:34 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.run
AUTO INFO: Clearing peak tables (hunting=10000 peaks,xyz=944 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_7302\exp_7302.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:34 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: 10 peaks in the peak location table
10 peak locations are merged to 4 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 4 unindexed peaks to the CrysAlis peak table (4 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:34 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:34 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: 18 peaks in the peak location table
18 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:34 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:35 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: 26 peaks in the peak location table
26 peak locations are merged to 8 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 8 unindexed peaks to the CrysAlis peak table (8 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:35 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:35 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: 40 peaks in the peak location table
40 peak locations are merged to 12 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 12 unindexed peaks to the CrysAlis peak table (12 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:35 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:35 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: 46 peaks in the peak location table
46 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 14:02:35 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:36 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: 57 peaks in the peak location table
57 peak locations are merged to 18 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 18 unindexed peaks to the CrysAlis peak table (18 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:36 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:37 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: 69 peaks in the peak location table
69 peak locations are merged to 20 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 20 unindexed peaks to the CrysAlis peak table (20 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
16 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 1726747357!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 296(sub) 14(all), aP(31, 0)   41.70   73.63   78.52  80.43  87.71  82.34 pr: 235558.61, r:  235558.61
UM TTTSOLUTION  2:   2 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  3:   3 272(sub) 12(all), aP(31, 0)   17.08   17.52   21.39  73.84  70.26  70.57 pr:   5582.06, r:    5582.06
UM TTTSOLUTION  4:   4 237(sub) 12(all), aP(31, 0)   42.67   78.29   80.64  86.08  86.25  86.51 pr: 267742.70, r:  267742.70
UM TTTSOLUTION  5:   5 310(sub) 12(all), aP(31, 0)   69.34   73.68   89.49  82.17  88.96  78.27 pr: 443411.20, r:  443411.20
UM TTTSOLUTION  6:   6 238(sub) 10(all), mI(37, 2)   54.70   24.10  129.99  89.18  93.32  89.38 pr:  85542.65, r:  171085.30
UM TTTSOLUTION  7:   7 267(sub) 10(all), aP(31, 0)   14.63   21.21   23.04  70.06  84.40  78.56 pr:   6584.52, r:    6584.52
Peak table: 500(sub) 16(all)
Best cell:   296 indexed, Niggli aP(31, 0):    41.70    73.63    78.52    80.43    87.71    82.34 prim: 235558.61, red:  235558.61
UM TTTSOLUTION  1:   8 296(sub) 14(all), aP(31, 0)   41.70   73.63   78.52  80.43  87.71  82.34 pr: 235558.61, r:  235558.61
UM TTTSOLUTION  2:   9 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  3:  10 272(sub) 12(all), aP(31, 0)   17.08   17.52   21.39  73.84  70.26  70.57 pr:   5582.06, r:    5582.06
UM TTTSOLUTION  4:  11 276(sub) 12(all), aP(31, 0)   34.37   70.11   76.47  65.49  78.57  81.26 pr: 163819.08, r:  163819.08
UM TTTSOLUTION  5:  12 237(sub) 12(all), aP(31, 0)   42.67   78.29   80.64  86.08  86.25  86.51 pr: 267742.70, r:  267742.70
UM TTTSOLUTION  6:  13 310(sub) 12(all), aP(31, 0)   69.34   73.68   89.49  82.17  88.96  78.27 pr: 443411.20, r:  443411.20
UM TTTSOLUTION  7:  14 238(sub) 10(all), mI(37, 2)   54.70   24.10  129.99  89.18  93.32  89.38 pr:  85542.65, r:  171085.30
Peak table: 500(sub) 16(all)
Best cell:   296 indexed, Niggli aP(31, 0):    41.70    73.63    78.52    80.43    87.71    82.34 prim: 235558.61, red:  235558.61
UM TTTSOLUTION  1:  15 296(sub) 14(all), aP(31, 0)   41.70   73.63   78.52  80.43  87.71  82.34 pr: 235558.61, r:  235558.61
UM TTTSOLUTION  2:  16 310(sub) 12(all), mP(34, 1)   30.23   73.83   52.18  90.32  99.92  89.04 pr: 114705.13, r:  114705.13
UM TTTSOLUTION  3:  17 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  4:  18 272(sub) 12(all), aP(31, 0)   17.08   17.52   21.39  73.84  70.26  70.57 pr:   5582.06, r:    5582.06
UM TTTSOLUTION  5:  19 276(sub) 12(all), aP(31, 0)   34.37   70.11   76.47  65.49  78.57  81.26 pr: 163819.08, r:  163819.08
UM TTTSOLUTION  6:  20 293(sub) 12(all), aP(31, 0)   33.51   70.12   84.83  65.92  84.78  87.78 pr: 181225.12, r:  181225.12
UM TTTSOLUTION  7:  21 289(sub) 12(all), aP(31, 0)   67.24   69.33   87.74  67.28  69.43  61.79 pr: 325173.73, r:  325173.73
Peak table: 500(sub) 16(all)
Best cell:   296 indexed, Niggli aP(31, 0):    41.70    73.63    78.52    80.43    87.71    82.34 prim: 235558.61, red:  235558.61
UM TTTSOLUTION  1:  22 296(sub) 14(all), aP(31, 0)   41.70   73.63   78.52  80.43  87.71  82.34 pr: 235558.61, r:  235558.61
UM TTTSOLUTION  2:  23 310(sub) 12(all), mP(34, 1)   30.23   73.83   52.18  90.32  99.92  89.04 pr: 114705.13, r:  114705.13
UM TTTSOLUTION  3:  24 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  4:  25 272(sub) 12(all), aP(31, 0)   17.08   17.52   21.39  73.84  70.26  70.57 pr:   5582.06, r:    5582.06
UM TTTSOLUTION  5:  26 276(sub) 12(all), aP(31, 0)   34.37   70.11   76.47  65.49  78.57  81.26 pr: 163819.08, r:  163819.08
UM TTTSOLUTION  6:  27 293(sub) 12(all), aP(31, 0)   33.51   70.12   84.83  65.92  84.78  87.78 pr: 181225.12, r:  181225.12
UM TTTSOLUTION  7:  28 289(sub) 12(all), aP(31, 0)   67.24   69.33   87.74  67.28  69.43  61.79 pr: 325173.73, r:  325173.73
Peak table: 500(sub) 16(all)
Best cell:   296 indexed, Niggli aP(31, 0):    41.70    73.63    78.52    80.43    87.71    82.34 prim: 235558.61, red:  235558.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 296(sub) 14(all), aP(31, 0)   41.70   73.63   78.52  80.43  87.71  82.34 pr: 235558.61, r:  235558.61
UM TTTSOLUTION  2:  30 310(sub) 12(all), mP(34, 1)   30.23   73.83   52.18  90.32  99.92  89.04 pr: 114705.13, r:  114705.13
UM TTTSOLUTION  3:  31 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  4:  32 272(sub) 12(all), aP(31, 0)   17.08   17.52   21.39  73.84  70.26  70.57 pr:   5582.06, r:    5582.06
UM TTTSOLUTION  5:  33 276(sub) 12(all), aP(31, 0)   34.37   70.11   76.47  65.49  78.57  81.26 pr: 163819.08, r:  163819.08
UM TTTSOLUTION  6:  34 293(sub) 12(all), aP(31, 0)   33.51   70.12   84.83  65.92  84.78  87.78 pr: 181225.12, r:  181225.12
UM TTTSOLUTION  7:  35 289(sub) 12(all), aP(31, 0)   67.24   69.33   87.74  67.28  69.43  61.79 pr: 325173.73, r:  325173.73
Peak table: 500(sub) 16(all)
Best cell:   296 indexed, Niggli aP(31, 0):    41.70    73.63    78.52    80.43    87.71    82.34 prim: 235558.61, red:  235558.61
UM TTTSOLUTION  1:  36 410(sub) 14(all), aP(31, 0)   30.06   73.95   98.80  79.92  83.47  88.67 pr: 214806.65, r:  214806.65
UM TTTSOLUTION  2:  37 377(sub) 12(all), mC(25, 2)   78.11  124.94   29.82  89.69  94.34  89.75 pr: 145061.29, r:  290122.57
UM TTTSOLUTION  3:  38 310(sub) 12(all), mP(34, 1)   30.23   73.83   52.18  90.32  99.92  89.04 pr: 114705.13, r:  114705.13
UM TTTSOLUTION  4:  39 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  5:  40 293(sub) 12(all), aP(31, 0)   33.51   70.12   84.83  65.92  84.78  87.78 pr: 181225.12, r:  181225.12
UM TTTSOLUTION  6:  41 313(sub) 12(all), aP(44, 0)   43.08   66.49   99.74 105.25 102.41  97.85 pr: 263446.99, r:  263446.99
UM TTTSOLUTION  7:  42 289(sub) 12(all), aP(31, 0)   67.24   69.33   87.74  67.28  69.43  61.79 pr: 325173.73, r:  325173.73
Peak table: 500(sub) 16(all)
Best cell:   410 indexed, Niggli aP(31, 0):    30.06    73.95    98.80    79.92    83.47    88.67 prim: 214806.65, red:  214806.65
UM TTTSOLUTION  1:  43 410(sub) 14(all), aP(31, 0)   30.06   73.95   98.80  79.92  83.47  88.67 pr: 214806.65, r:  214806.65
UM TTTSOLUTION  2:  44 377(sub) 12(all), mC(25, 2)   78.11  124.94   29.82  89.69  94.34  89.75 pr: 145061.29, r:  290122.57
UM TTTSOLUTION  3:  45 310(sub) 12(all), mP(34, 1)   30.23   73.83   52.18  90.32  99.92  89.04 pr: 114705.13, r:  114705.13
UM TTTSOLUTION  4:  46 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  5:  47 316(sub) 12(all), aP(31, 0)   30.15   36.97   70.33  80.47  84.88  77.87 pr:  75481.20, r:   75481.20
UM TTTSOLUTION  6:  48 315(sub) 12(all), aP(44, 0)   50.06   52.35   58.91 106.69 101.68 110.65 pr: 130203.19, r:  130203.19
UM TTTSOLUTION  7:  49 293(sub) 12(all), aP(31, 0)   33.51   70.12   84.83  65.92  84.78  87.78 pr: 181225.12, r:  181225.12
Peak table: 500(sub) 16(all)
Best cell:   410 indexed, Niggli aP(31, 0):    30.06    73.95    98.80    79.92    83.47    88.67 prim: 214806.65, red:  214806.65
UM TTTSOLUTION  1:  50 410(sub) 14(all), aP(31, 0)   30.06   73.95   98.80  79.92  83.47  88.67 pr: 214806.65, r:  214806.65
UM TTTSOLUTION  2:  51 308(sub) 12(all), mC(10, 2)   48.91   34.47   73.96  90.36  92.15  90.24 pr:  62297.63, r:  124595.26
UM TTTSOLUTION  3:  52 311(sub) 12(all), mC(14, 2)   51.28   83.42   54.86  89.94 112.64  89.99 pr: 108296.55, r:  216593.10
UM TTTSOLUTION  4:  53 377(sub) 12(all), mC(25, 2)   78.11  124.94   29.82  89.69  94.34  89.75 pr: 145061.29, r:  290122.57
UM TTTSOLUTION  5:  54 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  6:  55 309(sub) 12(all), aP(44, 0)   29.33   35.96   39.44  95.15  90.38  95.95 pr:  41202.73, r:   41202.73
UM TTTSOLUTION  7:  56 316(sub) 12(all), aP(31, 0)   30.15   36.97   70.33  80.47  84.88  77.87 pr:  75481.20, r:   75481.20
Peak table: 500(sub) 16(all)
Best cell:   410 indexed, Niggli aP(31, 0):    30.06    73.95    98.80    79.92    83.47    88.67 prim: 214806.65, red:  214806.65
UM TTTSOLUTION  1:  57 410(sub) 14(all), aP(31, 0)   30.06   73.95   98.80  79.92  83.47  88.67 pr: 214806.65, r:  214806.65
UM TTTSOLUTION  2:  58 308(sub) 12(all), mC(10, 2)   48.91   34.47   73.96  90.36  92.15  90.24 pr:  62297.63, r:  124595.26
UM TTTSOLUTION  3:  59 311(sub) 12(all), mC(14, 2)   51.28   83.42   54.86  89.94 112.64  89.99 pr: 108296.55, r:  216593.10
UM TTTSOLUTION  4:  60 377(sub) 12(all), mC(25, 2)   78.11  124.94   29.82  89.69  94.34  89.75 pr: 145061.29, r:  290122.57
UM TTTSOLUTION  5:  61 299(sub) 12(all), aP(31, 0)   13.20   15.04   24.92  86.79  89.54  82.17 pr:   4891.43, r:    4891.43
UM TTTSOLUTION  6:  62 309(sub) 12(all), aP(44, 0)   29.33   35.96   39.44  95.15  90.38  95.95 pr:  41202.73, r:   41202.73
UM TTTSOLUTION  7:  63 316(sub) 12(all), aP(31, 0)   30.15   36.97   70.33  80.47  84.88  77.87 pr:  75481.20, r:   75481.20
Peak table: 500(sub) 16(all)
Best cell:   410 indexed, Niggli aP(31, 0):    30.06    73.95    98.80    79.92    83.47    88.67 prim: 214806.65, red:  214806.65
Make subset: 0.00017
Make T-vectors: 0.04087
Make unit cell: 0.20328
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 16 (total:16,skipped:0) (87.50%)
   UB - matrix:
       0.000565   -0.000006   -0.000207   (  0.001078    0.000238    0.000143 )
      -0.000279    0.000306   -0.000112   (  0.001359    0.000300    0.000181 )
       0.000556    0.000158    0.000110   (  0.001266    0.000279    0.000168 )
   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:
      29.8(3) 73.8(7) 98.9(7)       
      79.5(7) 83.6(7) 87.9(7) 
      V = 212355(3000) 
UB fit with 14 obs out of 16 (total:16,skipped:0) (87.50%)
   UB - matrix:
       0.000567   -0.000007   -0.000207   (  0.000005    0.000003    0.000000 )
      -0.000285    0.000309   -0.000111   (  0.000005    0.000003    0.000000 )
       0.000564    0.000154    0.000110   (  0.000010    0.000005    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      29.8(3) 73.8(7) 98.9(7)       
      79.5(7) 83.6(7) 87.9(7) 
      V = 212355(3000) 
UB fit with 14 obs out of 16 (total:16,skipped:0) (87.50%)
   UB - matrix:
       0.000567   -0.000007   -0.000207   (  0.000005    0.000003    0.000000 )
      -0.000285    0.000309   -0.000111   (  0.000005    0.000003    0.000000 )
       0.000564    0.000154    0.000110   (  0.000010    0.000005    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      29.8(3) 73.8(7) 98.9(7)       
      79.5(7) 83.6(7) 87.9(7) 
      V = 212355(3000) 
Primitive unit cell refinement
UB fit with 14 obs out of 16 (total:16,skipped:0) (87.50%)
   UB - matrix:
       0.000567   -0.000007   -0.000207   (  0.000005    0.000003    0.000000 )
      -0.000285    0.000309   -0.000111   (  0.000005    0.000003    0.000000 )
       0.000564    0.000154    0.000110   (  0.000010    0.000005    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      29.8(3) 73.8(7) 98.9(7)       
      79.5(7) 83.6(7) 87.9(7) 
      V = 212355(3000) 
   UB - matrix:
       0.000567   -0.000007   -0.000207   (  0.000005    0.000003    0.000000 )
      -0.000285    0.000309   -0.000111   (  0.000005    0.000003    0.000000 )
       0.000564    0.000154    0.000110   (  0.000010    0.000005    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 16 (total:16,skipped:0) (87.50%)
    unit cell:
      29.8(3) 73.8(7) 98.9(7)       
      79.5(7) 83.6(7) 87.9(7) 
      V = 212355(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 1726747357!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 56(sub) 8(all), aP(31, 0)    3.14    4.50   12.03  82.77  85.81  80.79 pr:    166.09, r:     166.09
Peak table: 500(sub) 20(all)
Best cell:    56 indexed, Niggli aP(31, 0):     3.14     4.50    12.03    82.77    85.81    80.79 prim:    166.09, red:     166.09
Peak table: 500(sub) 20(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 20(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   2 78(sub) 8(all), aP(44, 0)   17.96   33.80   38.84  94.24 102.10  90.22 pr:  22986.63, r:   22986.63
UM TTTSOLUTION  2:   3 85(sub) 7(all), aP(44, 0)    3.96   14.95   23.42  91.67  94.69  91.44 pr:   1379.20, r:    1379.20
UM TTTSOLUTION  3:   4 93(sub) 4(all), aP(44, 0)   26.96   29.73   39.29  95.62  96.14  95.75 pr:  30960.44, r:   30960.44
Peak table: 500(sub) 20(all)
Best cell:    78 indexed, Niggli aP(44, 0):    17.96    33.80    38.84    94.24   102.10    90.22 prim:  22986.63, red:   22986.63
UM TTTSOLUTION  1:   5 129(sub) 5(all), aP(31, 0)    4.84    4.87   16.99  86.00  87.38  86.34 pr:    398.18, r:     398.18
UM TTTSOLUTION  2:   6 93(sub) 4(all), aP(44, 0)   26.96   29.73   39.29  95.62  96.14  95.75 pr:  30960.44, r:   30960.44
Peak table: 500(sub) 20(all)
Best cell:   129 indexed, Niggli aP(31, 0):     4.84     4.87    16.99    86.00    87.38    86.34 prim:    398.18, red:     398.18
UM TTTSOLUTION  1:   7 122(sub) 8(all), aP(31, 0)    9.68   13.96   48.02  83.70  84.29  76.97 pr:   6263.09, r:    6263.09
UM TTTSOLUTION  2:   8 118(sub) 8(all), aP(31, 0)   10.68   15.32   51.54  86.58  88.37  70.42 pr:   7930.41, r:    7930.41
UM TTTSOLUTION  3:   9 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  4:  10 129(sub) 5(all), aP(31, 0)    4.84    4.87   16.99  86.00  87.38  86.34 pr:    398.18, r:     398.18
Peak table: 500(sub) 20(all)
Best cell:   122 indexed, Niggli aP(31, 0):     9.68    13.96    48.02    83.70    84.29    76.97 prim:   6263.09, red:    6263.09
UM TTTSOLUTION  1:  11 122(sub) 8(all), aP(31, 0)    9.68   13.96   48.02  83.70  84.29  76.97 pr:   6263.09, r:    6263.09
UM TTTSOLUTION  2:  12 118(sub) 8(all), aP(31, 0)   10.68   15.32   51.54  86.58  88.37  70.42 pr:   7930.41, r:    7930.41
UM TTTSOLUTION  3:  13 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  4:  14 129(sub) 5(all), aP(31, 0)    4.84    4.87   16.99  86.00  87.38  86.34 pr:    398.18, r:     398.18
UM TTTSOLUTION  5:  15 105(sub) 4(all), aP(44, 0)    3.92    5.13   44.05  90.64  91.15 106.05 pr:    851.29, r:     851.29
UM TTTSOLUTION  6:  16 105(sub) 4(all), aP(44, 0)    6.65    8.10   48.45  91.13  90.07 100.20 pr:   2566.76, r:    2566.76
Peak table: 500(sub) 20(all)
Best cell:   122 indexed, Niggli aP(31, 0):     9.68    13.96    48.02    83.70    84.29    76.97 prim:   6263.09, red:    6263.09
UM TTTSOLUTION  1:  17 122(sub) 8(all), aP(31, 0)    9.68   13.96   48.02  83.70  84.29  76.97 pr:   6263.09, r:    6263.09
UM TTTSOLUTION  2:  18 118(sub) 8(all), aP(31, 0)   10.68   15.32   51.54  86.58  88.37  70.42 pr:   7930.41, r:    7930.41
UM TTTSOLUTION  3:  19 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  4:  20 129(sub) 5(all), aP(31, 0)    4.84    4.87   16.99  86.00  87.38  86.34 pr:    398.18, r:     398.18
UM TTTSOLUTION  5:  21 105(sub) 4(all), aP(44, 0)    3.92    5.13   44.05  90.64  91.15 106.05 pr:    851.29, r:     851.29
UM TTTSOLUTION  6:  22 105(sub) 4(all), aP(44, 0)    6.65    8.10   48.45  91.13  90.07 100.20 pr:   2566.76, r:    2566.76
Peak table: 500(sub) 20(all)
Best cell:   122 indexed, Niggli aP(31, 0):     9.68    13.96    48.02    83.70    84.29    76.97 prim:   6263.09, red:    6263.09
UM TTTSOLUTION  1:  23 122(sub) 8(all), aP(31, 0)    9.68   13.96   48.02  83.70  84.29  76.97 pr:   6263.09, r:    6263.09
UM TTTSOLUTION  2:  24 118(sub) 8(all), aP(31, 0)   10.68   15.32   51.54  86.58  88.37  70.42 pr:   7930.41, r:    7930.41
UM TTTSOLUTION  3:  25 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  4:  26 129(sub) 5(all), aP(31, 0)    4.84    4.87   16.99  86.00  87.38  86.34 pr:    398.18, r:     398.18
UM TTTSOLUTION  5:  27 105(sub) 4(all), aP(44, 0)    3.92    5.13   44.05  90.64  91.15 106.05 pr:    851.29, r:     851.29
UM TTTSOLUTION  6:  28 105(sub) 4(all), aP(44, 0)    6.65    8.10   48.45  91.13  90.07 100.20 pr:   2566.76, r:    2566.76
Peak table: 500(sub) 20(all)
Best cell:   122 indexed, Niggli aP(31, 0):     9.68    13.96    48.02    83.70    84.29    76.97 prim:   6263.09, red:    6263.09
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 112(sub) 9(all), aP(31, 0)    4.49    6.27    7.66  70.33  78.02  86.69 pr:    198.62, r:     198.62
UM TTTSOLUTION  2:  30 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  3:  31 111(sub) 9(all), aP(44, 0)    5.89    7.78   13.26  95.21  98.38  92.89 pr:    597.14, r:     597.14
UM TTTSOLUTION  4:  32 133(sub) 9(all), aP(31, 0)    8.20    9.78    9.92  89.98  81.51  67.86 pr:    727.81, r:     727.81
UM TTTSOLUTION  5:  33 122(sub) 8(all), aP(31, 0)    9.68   13.96   48.02  83.70  84.29  76.97 pr:   6263.09, r:    6263.09
UM TTTSOLUTION  6:  34 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  7:  35 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
Peak table: 500(sub) 20(all)
Best cell:   112 indexed, Niggli aP(31, 0):     4.49     6.27     7.66    70.33    78.02    86.69 prim:    198.62, red:     198.62
UM TTTSOLUTION  1:  36 112(sub) 9(all), aP(31, 0)    4.49    6.27    7.66  70.33  78.02  86.69 pr:    198.62, r:     198.62
UM TTTSOLUTION  2:  37 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  3:  38 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  4:  39 111(sub) 9(all), aP(44, 0)    5.89    7.78   13.26  95.21  98.38  92.89 pr:    597.14, r:     597.14
UM TTTSOLUTION  5:  40 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  6:  41 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  7:  42 144(sub) 7(all), aP(44, 0)   10.06   15.55   28.47  91.35  91.13  98.78 pr:   4400.00, r:    4400.00
Peak table: 500(sub) 20(all)
Best cell:   112 indexed, Niggli aP(31, 0):     4.49     6.27     7.66    70.33    78.02    86.69 prim:    198.62, red:     198.62
UM TTTSOLUTION  1:  43 112(sub) 9(all), aP(31, 0)    4.49    6.27    7.66  70.33  78.02  86.69 pr:    198.62, r:     198.62
UM TTTSOLUTION  2:  44 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  3:  45 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  4:  46 111(sub) 9(all), aP(44, 0)    5.89    7.78   13.26  95.21  98.38  92.89 pr:    597.14, r:     597.14
UM TTTSOLUTION  5:  47 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  6:  48 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  7:  49 144(sub) 7(all), aP(44, 0)   10.06   15.55   28.47  91.35  91.13  98.78 pr:   4400.00, r:    4400.00
Peak table: 500(sub) 20(all)
Best cell:   112 indexed, Niggli aP(31, 0):     4.49     6.27     7.66    70.33    78.02    86.69 prim:    198.62, red:     198.62
UM TTTSOLUTION  1:  50 112(sub) 9(all), aP(31, 0)    4.49    6.27    7.66  70.33  78.02  86.69 pr:    198.62, r:     198.62
UM TTTSOLUTION  2:  51 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  3:  52 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  4:  53 111(sub) 9(all), aP(44, 0)    5.89    7.78   13.26  95.21  98.38  92.89 pr:    597.14, r:     597.14
UM TTTSOLUTION  5:  54 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  6:  55 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  7:  56 144(sub) 7(all), aP(44, 0)   10.06   15.55   28.47  91.35  91.13  98.78 pr:   4400.00, r:    4400.00
Peak table: 500(sub) 20(all)
Best cell:   112 indexed, Niggli aP(31, 0):     4.49     6.27     7.66    70.33    78.02    86.69 prim:    198.62, red:     198.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 112(sub) 9(all), aP(31, 0)    4.49    6.27    7.66  70.33  78.02  86.69 pr:    198.62, r:     198.62
UM TTTSOLUTION  2:  58 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  3:  59 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  4:  60 111(sub) 9(all), aP(44, 0)    5.89    7.78   13.26  95.21  98.38  92.89 pr:    597.14, r:     597.14
UM TTTSOLUTION  5:  61 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  6:  62 134(sub) 7(all), aP(44, 0)   13.84   14.78   17.38 100.56 110.41 106.67 pr:   3028.52, r:    3028.52
UM TTTSOLUTION  7:  63 144(sub) 7(all), aP(44, 0)   10.06   15.55   28.47  91.35  91.13  98.78 pr:   4400.00, r:    4400.00
Peak table: 500(sub) 20(all)
Best cell:   112 indexed, Niggli aP(31, 0):     4.49     6.27     7.66    70.33    78.02    86.69 prim:    198.62, red:     198.62
UM TTTSOLUTION  1:  64 112(sub) 9(all), aP(31, 0)    4.49    6.27    7.66  70.33  78.02  86.69 pr:    198.62, r:     198.62
UM TTTSOLUTION  2:  65 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  3:  66 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  4:  67 111(sub) 9(all), aP(44, 0)    5.89    7.78   13.26  95.21  98.38  92.89 pr:    597.14, r:     597.14
UM TTTSOLUTION  5:  68 119(sub) 9(all), aP(44, 0)    7.41   13.45   23.60  97.18  92.45  91.40 pr:   2330.60, r:    2330.60
UM TTTSOLUTION  6:  69 125(sub) 8(all), aP(31, 0)    7.38    8.17   25.61  83.73  88.42  87.91 pr:   1533.28, r:    1533.28
UM TTTSOLUTION  7:  70 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
Peak table: 500(sub) 20(all)
Best cell:   112 indexed, Niggli aP(31, 0):     4.49     6.27     7.66    70.33    78.02    86.69 prim:    198.62, red:     198.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 119(sub) 11(all), aP(31, 0)    3.96    6.12    6.35  62.44  81.31  74.57 pr:    131.34, r:     131.34
UM TTTSOLUTION  2:  72 141(sub) 11(all), aP(31, 0)    4.28    5.97    6.30  61.78  81.72  82.82 pr:    139.92, r:     139.92
UM TTTSOLUTION  3:  73 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  4:  74 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  5:  75 119(sub) 9(all), aP(44, 0)    7.41   13.45   23.60  97.18  92.45  91.40 pr:   2330.60, r:    2330.60
UM TTTSOLUTION  6:  76 125(sub) 8(all), aP(31, 0)    7.38    8.17   25.61  83.73  88.42  87.91 pr:   1533.28, r:    1533.28
UM TTTSOLUTION  7:  77 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
Peak table: 500(sub) 20(all)
Best cell:   119 indexed, Niggli aP(31, 0):     3.96     6.12     6.35    62.44    81.31    74.57 prim:    131.34, red:     131.34
UM TTTSOLUTION  1:  78 119(sub) 11(all), aP(31, 0)    3.96    6.12    6.35  62.44  81.31  74.57 pr:    131.34, r:     131.34
UM TTTSOLUTION  2:  79 141(sub) 11(all), aP(31, 0)    4.28    5.97    6.30  61.78  81.72  82.82 pr:    139.92, r:     139.92
UM TTTSOLUTION  3:  80 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  4:  81 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  5:  82 119(sub) 9(all), aP(44, 0)    7.41   13.45   23.60  97.18  92.45  91.40 pr:   2330.60, r:    2330.60
UM TTTSOLUTION  6:  83 125(sub) 8(all), aP(31, 0)    7.38    8.17   25.61  83.73  88.42  87.91 pr:   1533.28, r:    1533.28
UM TTTSOLUTION  7:  84 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
Peak table: 500(sub) 20(all)
Best cell:   119 indexed, Niggli aP(31, 0):     3.96     6.12     6.35    62.44    81.31    74.57 prim:    131.34, red:     131.34
UM TTTSOLUTION  1:  85 119(sub) 11(all), aP(31, 0)    3.96    6.12    6.35  62.44  81.31  74.57 pr:    131.34, r:     131.34
UM TTTSOLUTION  2:  86 141(sub) 11(all), aP(31, 0)    4.28    5.97    6.30  61.78  81.72  82.82 pr:    139.92, r:     139.92
UM TTTSOLUTION  3:  87 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  4:  88 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  5:  89 125(sub) 8(all), aP(31, 0)    7.38    8.17   25.61  83.73  88.42  87.91 pr:   1533.28, r:    1533.28
UM TTTSOLUTION  6:  90 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  7:  91 137(sub) 6(all), aP(44, 0)    9.97   15.50   20.86  90.79 103.72  98.13 pr:   3096.37, r:    3096.37
Peak table: 500(sub) 20(all)
Best cell:   119 indexed, Niggli aP(31, 0):     3.96     6.12     6.35    62.44    81.31    74.57 prim:    131.34, red:     131.34
UM TTTSOLUTION  1:  92 119(sub) 11(all), aP(31, 0)    3.96    6.12    6.35  62.44  81.31  74.57 pr:    131.34, r:     131.34
UM TTTSOLUTION  2:  93 141(sub) 11(all), aP(31, 0)    4.28    5.97    6.30  61.78  81.72  82.82 pr:    139.92, r:     139.92
UM TTTSOLUTION  3:  94 144(sub) 9(all), mC(14, 2)    9.71   12.78   11.36  89.63 100.47  89.44 pr:    693.03, r:    1386.06
UM TTTSOLUTION  4:  95 123(sub) 9(all), aP(44, 0)    3.82    7.63    9.47  97.59  96.14  99.75 pr:    267.46, r:     267.46
UM TTTSOLUTION  5:  96 125(sub) 8(all), aP(31, 0)    7.38    8.17   25.61  83.73  88.42  87.91 pr:   1533.28, r:    1533.28
UM TTTSOLUTION  6:  97 113(sub) 7(all), oF(26, 5)    4.08   12.08  153.96  89.66  90.47  90.82 pr:   1894.98, r:    7579.92
UM TTTSOLUTION  7:  98 137(sub) 6(all), aP(44, 0)    9.97   15.50   20.86  90.79 103.72  98.13 pr:   3096.37, r:    3096.37
Peak table: 500(sub) 20(all)
Best cell:   119 indexed, Niggli aP(31, 0):     3.96     6.12     6.35    62.44    81.31    74.57 prim:    131.34, red:     131.34
Make subset: 0.00038
Make T-vectors: 0.09467
Make unit cell: 0.28410
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 11 obs out of 20 (total:20,skipped:0) (55.00%)
   UB - matrix:
      -0.000357    0.002007   -0.004438   (  0.000005    0.000003    0.000000 )
      -0.005540    0.003065    0.000217   (  0.000005    0.000003    0.000000 )
       0.003540    0.003021   -0.000379   (  0.000010    0.000005    0.000000 )
   M - matrix:
       0.000038   -0.000006    0.000005   (  0.000010    0.000004    0.000004 )
      -0.000006    0.000021   -0.000010   (  0.000004    0.000002    0.000002 )
       0.000005   -0.000010    0.000018   (  0.000004    0.000002    0.000003 )
    unit cell:
       4.2(5)  6.4(6)  7.0(6)       
      61(10)  97(8)   83(9)   
      V = 158(20) 
UB fit with 11 obs out of 20 (total:20,skipped:0) (55.00%)
   UB - matrix:
      -0.001163    0.002045   -0.004207   (  0.000591    0.000208    0.000318 )
      -0.005069    0.002732   -0.000231   (  0.000945    0.000332    0.000509 )
       0.003288    0.003110   -0.000227   (  0.000573    0.000201    0.000308 )
   M - matrix:
       0.000038   -0.000006    0.000005   (  0.000010    0.000004    0.000004 )
      -0.000006    0.000021   -0.000010   (  0.000004    0.000002    0.000002 )
       0.000005   -0.000010    0.000018   (  0.000004    0.000002    0.000003 )
    unit cell:
       4.2(5)  6.4(6)  7.0(6)       
      61(10)  97(8)   83(9)   
      V = 158(20) 
UB fit with 11 obs out of 20 (total:20,skipped:0) (55.00%)
   UB - matrix:
      -0.001163    0.002045   -0.004207   (  0.000591    0.000208    0.000318 )
      -0.005069    0.002732   -0.000231   (  0.000945    0.000332    0.000509 )
       0.003288    0.003110   -0.000227   (  0.000573    0.000201    0.000308 )
   M - matrix:
       0.000038   -0.000006    0.000005   (  0.000010    0.000004    0.000004 )
      -0.000006    0.000021   -0.000010   (  0.000004    0.000002    0.000002 )
       0.000005   -0.000010    0.000018   (  0.000004    0.000002    0.000003 )
    unit cell:
       4.2(5)  6.4(6)  7.0(6)       
      61(10)  97(8)   83(9)   
      V = 158(20) 
Primitive unit cell refinement
UB fit with 11 obs out of 20 (total:20,skipped:0) (55.00%)
   UB - matrix:
      -0.001163    0.002045   -0.004207   (  0.000591    0.000208    0.000318 )
      -0.005069    0.002732   -0.000231   (  0.000945    0.000332    0.000509 )
       0.003288    0.003110   -0.000227   (  0.000573    0.000201    0.000308 )
   M - matrix:
       0.000038   -0.000006    0.000005   (  0.000010    0.000004    0.000004 )
      -0.000006    0.000021   -0.000010   (  0.000004    0.000002    0.000002 )
       0.000005   -0.000010    0.000018   (  0.000004    0.000002    0.000003 )
    unit cell:
       4.2(5)  6.4(6)  7.0(6)       
      61(10)  97(8)   83(9)   
      V = 158(20) 
   UB - matrix:
       0.001163    0.002162   -0.004207   (  0.000591    0.000526    0.000318 )
       0.005069   -0.002501   -0.000231   (  0.000945    0.000840    0.000509 )
      -0.003288   -0.002883   -0.000227   (  0.000573    0.000509    0.000308 )
   M - matrix:
       0.000038   -0.000001   -0.000005   (  0.000010    0.000006    0.000004 )
      -0.000001    0.000019   -0.000008   (  0.000006    0.000006    0.000003 )
      -0.000005   -0.000008    0.000018   (  0.000004    0.000003    0.000003 )
UB fit with 11 obs out of 20 (total:20,skipped:0) (55.00%)
    unit cell:
       4.2(7)  6.4(10)  6.8(6)       
      64(12)  76(11)   83(13)  
      V = 158(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:38 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: 106 peaks in the peak location table
106 peak locations are merged to 29 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 29 unindexed peaks to the CrysAlis peak table (29 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:38 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726747358!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 119(sub) 16(all), aP(31, 0)   10.47   15.96   17.63  75.80  74.80  81.42 pr:   2743.51, r:    2743.51
UM TTTSOLUTION  2:   2 115(sub) 16(all), aP(31, 0)   15.95   38.27   46.86  85.73  89.63  87.51 pr:  28502.52, r:   28502.52
UM TTTSOLUTION  3:   3 113(sub) 14(all), aP(44, 0)    8.60    9.10   11.87  95.94 102.84 109.84 pr:    836.39, r:     836.39
UM TTTSOLUTION  4:   4 112(sub) 10(all), aP(44, 0)   10.24   24.47   47.38  96.66  92.50  92.83 pr:  11762.90, r:   11762.90
UM TTTSOLUTION  5:   5 100(sub) 10(all), aP(31, 0)   39.76   49.54   52.34  67.80  89.33  78.97 pr:  93496.86, r:   93496.86
UM TTTSOLUTION  6:   6 122(sub) 8(all), aP(44, 0)    9.97   12.07   51.17  96.42  91.31 107.24 pr:   5831.28, r:    5831.28
UM TTTSOLUTION  7:   7 110(sub) 8(all), aP(44, 0)   15.78   17.99   28.23  99.54  94.25 104.64 pr:   7588.98, r:    7588.98
Peak table: 500(sub) 36(all)
Best cell:   119 indexed, Niggli aP(31, 0):    10.47    15.96    17.63    75.80    74.80    81.42 prim:   2743.51, red:    2743.51
UM TTTSOLUTION  1:   8 119(sub) 16(all), aP(31, 0)   10.47   15.96   17.63  75.80  74.80  81.42 pr:   2743.51, r:    2743.51
UM TTTSOLUTION  2:   9 115(sub) 16(all), aP(31, 0)   15.95   38.27   46.86  85.73  89.63  87.51 pr:  28502.52, r:   28502.52
UM TTTSOLUTION  3:  10 113(sub) 14(all), aP(44, 0)    8.60    9.10   11.87  95.94 102.84 109.84 pr:    836.39, r:     836.39
UM TTTSOLUTION  4:  11 112(sub) 10(all), aP(44, 0)   10.24   24.47   47.38  96.66  92.50  92.83 pr:  11762.90, r:   11762.90
UM TTTSOLUTION  5:  12 100(sub) 10(all), aP(31, 0)   39.76   49.54   52.34  67.80  89.33  78.97 pr:  93496.86, r:   93496.86
UM TTTSOLUTION  6:  13 122(sub) 8(all), aP(44, 0)    9.97   12.07   51.17  96.42  91.31 107.24 pr:   5831.28, r:    5831.28
UM TTTSOLUTION  7:  14 110(sub) 8(all), aP(44, 0)   15.78   17.99   28.23  99.54  94.25 104.64 pr:   7588.98, r:    7588.98
Peak table: 500(sub) 36(all)
Best cell:   119 indexed, Niggli aP(31, 0):    10.47    15.96    17.63    75.80    74.80    81.42 prim:   2743.51, red:    2743.51
UM TTTSOLUTION  1:  15 119(sub) 16(all), aP(31, 0)   10.47   15.96   17.63  75.80  74.80  81.42 pr:   2743.51, r:    2743.51
UM TTTSOLUTION  2:  16 115(sub) 16(all), aP(31, 0)   15.95   38.27   46.86  85.73  89.63  87.51 pr:  28502.52, r:   28502.52
UM TTTSOLUTION  3:  17 113(sub) 14(all), aP(44, 0)    8.60    9.10   11.87  95.94 102.84 109.84 pr:    836.39, r:     836.39
UM TTTSOLUTION  4:  18 127(sub) 14(all), aP(44, 0)   10.39   17.87   25.93  99.44  98.97  96.53 pr:   4644.64, r:    4644.64
UM TTTSOLUTION  5:  19 113(sub) 14(all), aP(31, 0)   19.56   24.42   25.52  63.83  73.34  84.55 pr:  10469.80, r:   10469.80
UM TTTSOLUTION  6:  20 112(sub) 10(all), aP(44, 0)   10.24   24.47   47.38  96.66  92.50  92.83 pr:  11762.90, r:   11762.90
UM TTTSOLUTION  7:  21 100(sub) 10(all), aP(31, 0)   39.76   49.54   52.34  67.80  89.33  78.97 pr:  93496.86, r:   93496.86
Peak table: 500(sub) 36(all)
Best cell:   119 indexed, Niggli aP(31, 0):    10.47    15.96    17.63    75.80    74.80    81.42 prim:   2743.51, red:    2743.51
UM TTTSOLUTION  1:  22 119(sub) 16(all), aP(31, 0)   10.47   15.96   17.63  75.80  74.80  81.42 pr:   2743.51, r:    2743.51
UM TTTSOLUTION  2:  23 114(sub) 16(all), aP(44, 0)   12.23   25.45   28.70 101.98 101.57 102.21 pr:   8257.70, r:    8257.70
UM TTTSOLUTION  3:  24 135(sub) 16(all), aP(31, 0)   12.30   32.12   71.81  85.67  88.86  89.00 pr:  28278.38, r:   28278.38
UM TTTSOLUTION  4:  25 122(sub) 14(all), aP(44, 0)   11.10   11.78   28.23  92.01  98.71  93.86 pr:   3638.47, r:    3638.47
UM TTTSOLUTION  5:  26 127(sub) 14(all), aP(44, 0)   10.39   17.87   25.93  99.44  98.97  96.53 pr:   4644.64, r:    4644.64
UM TTTSOLUTION  6:  27 132(sub) 14(all), aP(31, 0)   12.07   28.78   30.67  64.11  81.47  78.40 pr:   9363.71, r:    9363.71
UM TTTSOLUTION  7:  28 151(sub) 12(all), aP(44, 0)    8.78   10.26   10.41 102.48 114.24 101.69 pr:    788.85, r:     788.85
Peak table: 500(sub) 36(all)
Best cell:   119 indexed, Niggli aP(31, 0):    10.47    15.96    17.63    75.80    74.80    81.42 prim:   2743.51, red:    2743.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  2:  30 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  3:  31 119(sub) 16(all), aP(31, 0)   10.47   15.96   17.63  75.80  74.80  81.42 pr:   2743.51, r:    2743.51
UM TTTSOLUTION  4:  32 124(sub) 16(all), aP(31, 0)   10.74   12.20   29.45  79.03  82.74  64.94 pr:   3425.58, r:    3425.58
UM TTTSOLUTION  5:  33 129(sub) 16(all), aP(44, 0)   12.14   25.47   28.83 102.23 101.06 102.18 pr:   8248.63, r:    8248.63
UM TTTSOLUTION  6:  34 123(sub) 16(all), aP(31, 0)   11.78   29.09   34.13  74.13  80.96  79.71 pr:  10994.74, r:   10994.74
UM TTTSOLUTION  7:  35 132(sub) 14(all), aP(31, 0)   12.07   28.78   30.67  64.11  81.47  78.40 pr:   9363.71, r:    9363.71
Peak table: 500(sub) 36(all)
Best cell:   145 indexed, Niggli aP(31, 0):    10.29    12.26    19.29    82.72    76.20    87.32 prim:   2345.47, red:    2345.47
UM TTTSOLUTION  1:  36 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  2:  37 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  3:  38 119(sub) 16(all), aP(31, 0)   10.47   15.96   17.63  75.80  74.80  81.42 pr:   2743.51, r:    2743.51
UM TTTSOLUTION  4:  39 129(sub) 16(all), aP(44, 0)   12.14   25.47   28.83 102.23 101.06 102.18 pr:   8248.63, r:    8248.63
UM TTTSOLUTION  5:  40 123(sub) 16(all), aP(31, 0)   11.78   29.09   34.13  74.13  80.96  79.71 pr:  10994.74, r:   10994.74
UM TTTSOLUTION  6:  41 140(sub) 14(all), aP(44, 0)   10.65   12.00   28.30  93.40  98.78  90.43 pr:   3567.05, r:    3567.05
UM TTTSOLUTION  7:  42 132(sub) 14(all), aP(31, 0)   12.07   28.78   30.67  64.11  81.47  78.40 pr:   9363.71, r:    9363.71
Peak table: 500(sub) 36(all)
Best cell:   145 indexed, Niggli aP(31, 0):    10.29    12.26    19.29    82.72    76.20    87.32 prim:   2345.47, red:    2345.47
UM TTTSOLUTION  1:  43 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  44 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  45 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  46 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  47 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  48 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  7:  49 174(sub) 16(all), aP(44, 0)   12.80   19.46  100.80  91.45  91.20 100.75 pr:  24642.41, r:   24642.41
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTTSOLUTION  1:  50 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  51 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  52 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  53 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  54 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  55 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  7:  56 174(sub) 16(all), aP(44, 0)   12.80   19.46  100.80  91.45  91.20 100.75 pr:  24642.41, r:   24642.41
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTTSOLUTION  1:  57 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  58 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  59 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  60 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  61 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  62 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  7:  63 174(sub) 16(all), aP(44, 0)   12.80   19.46  100.80  91.45  91.20 100.75 pr:  24642.41, r:   24642.41
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTTSOLUTION  1:  64 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  65 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  66 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  67 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  68 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  69 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  7:  70 174(sub) 16(all), aP(44, 0)   12.80   19.46  100.80  91.45  91.20 100.75 pr:  24642.41, r:   24642.41
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  72 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  73 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  74 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  75 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  76 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
UM TTTSOLUTION  7:  77 174(sub) 16(all), aP(44, 0)   12.80   19.46  100.80  91.45  91.20 100.75 pr:  24642.41, r:   24642.41
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTTSOLUTION  1:  78 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  79 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  80 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  81 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  82 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  83 152(sub) 18(all), aP(31, 0)   80.81   98.54  102.27  71.38  81.83  74.77 pr: 743106.51, r:  743106.51
UM TTTSOLUTION  7:  84 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  85 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  86 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  87 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  88 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  89 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  90 152(sub) 18(all), aP(31, 0)   80.81   98.54  102.27  71.38  81.83  74.77 pr: 743106.51, r:  743106.51
UM TTTSOLUTION  7:  91 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
UM TTTSOLUTION  1:  92 191(sub) 20(all), aP(44, 0)   26.51   93.73  102.25  97.33  93.42  92.10 pr: 251314.65, r:  251314.65
UM TTTSOLUTION  2:  93 182(sub) 20(all), aP(44, 0)   47.24   94.29  102.23  98.21  90.23 101.75 pr: 440982.73, r:  440982.73
UM TTTSOLUTION  3:  94 160(sub) 18(all), mC(37, 2)  204.04   12.43   95.87  90.65  97.60  89.67 pr: 120475.03, r:  240950.06
UM TTTSOLUTION  4:  95 145(sub) 18(all), aP(31, 0)   10.29   12.26   19.29  82.72  76.20  87.32 pr:   2345.47, r:    2345.47
UM TTTSOLUTION  5:  96 173(sub) 18(all), aP(44, 0)   10.28   12.21   22.79  97.64  93.40  92.85 pr:   2825.22, r:    2825.22
UM TTTSOLUTION  6:  97 152(sub) 18(all), aP(31, 0)   80.81   98.54  102.27  71.38  81.83  74.77 pr: 743106.51, r:  743106.51
UM TTTSOLUTION  7:  98 138(sub) 16(all), mP(35, 1)   31.98   12.38   71.83  90.92  94.67  89.59 pr:  28344.32, r:   28344.32
Peak table: 500(sub) 36(all)
Best cell:   191 indexed, Niggli aP(44, 0):    26.51    93.73   102.25    97.33    93.42    92.10 prim: 251314.65, red:  251314.65
Make subset: 0.00033
Make T-vectors: 0.06148
Make unit cell: 0.22954
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 36 (total:36,skipped:0) (50.00%)
   UB - matrix:
       0.000477   -0.000008    0.000218   (  0.000591    0.000526    0.000318 )
      -0.000816   -0.000049    0.000102   (  0.000945    0.000840    0.000509 )
       0.000094   -0.000266   -0.000059   (  0.000573    0.000509    0.000308 )
   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:
       47(2) 98.1(9) 104(2)       
      101(1) 83(2)   112(2) 
      V = 438379(18000) 
UB fit with 18 obs out of 36 (total:36,skipped:0) (50.00%)
   UB - matrix:
       0.000195   -0.000020    0.000207   (  0.000016    0.000001    0.000001 )
      -0.000519   -0.000038    0.000114   (  0.000024    0.000001    0.000001 )
      -0.000150   -0.000275   -0.000068   (  0.000020    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:
       47(2) 98.1(9) 104(2)       
      101(1) 83(2)   112(2) 
      V = 438379(18000) 
UB fit with 20 obs out of 36 (total:36,skipped:0) (55.56%)
   UB - matrix:
       0.000195   -0.000020    0.000207   (  0.000016    0.000001    0.000001 )
      -0.000519   -0.000038    0.000114   (  0.000024    0.000001    0.000001 )
      -0.000150   -0.000275   -0.000068   (  0.000020    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:
      50.3(7) 96.9(3) 103.3(8)       
      99.8(5) 84.7(8) 109.0(8) 
      V = 469183(8000) 
Primitive unit cell refinement
UB fit with 18 obs out of 36 (total:36,skipped:0) (50.00%)
   UB - matrix:
       0.000477   -0.000008    0.000218   (  0.000016    0.000001    0.000001 )
      -0.000816   -0.000049    0.000102   (  0.000024    0.000001    0.000001 )
       0.000094   -0.000266   -0.000059   (  0.000020    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:
       47(2) 98.1(9) 104(2)       
      101(1) 83(2)   112(2) 
      V = 438379(18000) 
   UB - matrix:
       0.000195   -0.000020    0.000207   (  0.000016    0.000001    0.000001 )
      -0.000519   -0.000038    0.000114   (  0.000024    0.000001    0.000001 )
      -0.000150   -0.000275   -0.000068   (  0.000020    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 20 obs out of 36 (total:36,skipped:0) (55.56%)
    unit cell:
       47(2) 98.1(9) 104(2)       
      101(1) 83(2)   112(2) 
      V = 438379(18000) 
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 1726747358!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 29(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 29(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00211
Make T-vectors: 0.20941
Make unit cell: 0.08855
   UB - matrix:
       0.000195   -0.000020    0.000207   (  0.000016    0.000001    0.000001 )
      -0.000519   -0.000038    0.000114   (  0.000024    0.000001    0.000001 )
      -0.000150   -0.000275   -0.000068   (  0.000020    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 0 obs out of 29 (total:29,skipped:0) (0.00%)
    unit cell:
       47(2) 98.1(9) 104(2)       
      101(1) 83(2)   112(2) 
      V = 438379(18000) 
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 7 obs out of 29 (total:29,skipped:0) (24.14%)
    unit cell:
       4.202(11)  6.373(16)  6.766(7)       
      63.92(17)  76.22(15)  82.7(2)   
      V = 158.0(6) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:38 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: 132 peaks in the peak location table
132 peak locations are merged to 34 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 34 unindexed peaks to the CrysAlis peak table (34 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:39 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726747359!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 62(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 104(sub) 20(all), aP(44, 0)   18.70   36.24   82.27  90.07  91.13  95.72 pr:  55475.17, r:   55475.17
Peak table: 500(sub) 62(all)
Best cell:   104 indexed, Niggli aP(44, 0):    18.70    36.24    82.27    90.07    91.13    95.72 prim:  55475.17, red:   55475.17
UM TTTSOLUTION  1:   2 104(sub) 20(all), aP(44, 0)   18.70   36.24   82.27  90.07  91.13  95.72 pr:  55475.17, r:   55475.17
Peak table: 500(sub) 62(all)
Best cell:   104 indexed, Niggli aP(44, 0):    18.70    36.24    82.27    90.07    91.13    95.72 prim:  55475.17, red:   55475.17
UM TTTSOLUTION  1:   3 104(sub) 20(all), aP(44, 0)   18.70   36.24   82.27  90.07  91.13  95.72 pr:  55475.17, r:   55475.17
Peak table: 500(sub) 62(all)
Best cell:   104 indexed, Niggli aP(44, 0):    18.70    36.24    82.27    90.07    91.13    95.72 prim:  55475.17, red:   55475.17
UM TTTSOLUTION  1:   4 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:   5 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTTSOLUTION  1:   6 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:   7 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTTSOLUTION  1:   8 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:   9 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTTSOLUTION  1:  10 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  11 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  13 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTTSOLUTION  1:  14 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  15 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  17 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTTSOLUTION  1:  18 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  19 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  21 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
UM TTTSOLUTION  1:  22 172(sub) 28(all), aP(31, 0)   21.42   22.26   71.64  81.81  86.58  87.89 pr:  33743.21, r:   33743.21
UM TTTSOLUTION  2:  23 186(sub) 22(all), mC(27, 2)   52.06   26.80   74.89  89.24 102.57  89.55 pr:  50998.26, r:  101996.53
Peak table: 500(sub) 62(all)
Best cell:   172 indexed, Niggli aP(31, 0):    21.42    22.26    71.64    81.81    86.58    87.89 prim:  33743.21, red:   33743.21
Make subset: 0.00031
Make T-vectors: 0.07280
Make unit cell: 0.12233
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 62 (total:62,skipped:0) (29.03%)
   UB - matrix:
       0.001059    0.000442   -0.000082   (  0.000016    0.000001    0.000001 )
      -0.000488    0.001050   -0.000032   (  0.000024    0.000001    0.000001 )
       0.000142    0.000037    0.000343   (  0.000020    0.000001    0.000001 )
   M - matrix:
       0.000001    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:
      23(5) 25(3) 72(2)        
      91(5) 74(7) 99(13) 
      V = 39107(9000) 
UB fit with 18 obs out of 62 (total:62,skipped:0) (29.03%)
   UB - matrix:
       0.001121    0.000403   -0.000084   (  0.000272    0.000168    0.000006 )
      -0.000277    0.000919   -0.000037   (  0.000160    0.000098    0.000004 )
      -0.000080    0.000173    0.000349   (  0.000105    0.000065    0.000002 )
   M - matrix:
       0.000001    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:
      23(5) 25(3) 72(2)        
      91(5) 74(7) 99(13) 
      V = 39107(9000) 
UB fit with 28 obs out of 62 (total:62,skipped:0) (45.16%)
   UB - matrix:
       0.001121    0.000403   -0.000084   (  0.000272    0.000168    0.000006 )
      -0.000277    0.000919   -0.000037   (  0.000160    0.000098    0.000004 )
      -0.000080    0.000173    0.000349   (  0.000105    0.000065    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:
       15(2)  37(6)  82(5)        
      111(10) 63(11) 95(16) 
      V = 36455(8000) 
Primitive unit cell refinement
UB fit with 18 obs out of 62 (total:62,skipped:0) (29.03%)
   UB - matrix:
       0.001121    0.000403   -0.000084   (  0.000272    0.000168    0.000006 )
      -0.000277    0.000919   -0.000037   (  0.000160    0.000098    0.000004 )
      -0.000080    0.000173    0.000349   (  0.000105    0.000065    0.000002 )
   M - matrix:
       0.000001    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:
      23(5) 25(3) 72(2)        
      91(5) 74(7) 99(13) 
      V = 39107(9000) 
   UB - matrix:
       0.001037   -0.000403    0.000084   (  0.000266    0.000168    0.000006 )
      -0.000313   -0.000919    0.000037   (  0.000156    0.000098    0.000004 )
       0.000269   -0.000173   -0.000349   (  0.000103    0.000065    0.000002 )
   M - matrix:
       0.000001   -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 18 obs out of 62 (total:62,skipped:0) (29.03%)
    unit cell:
      23(4) 25(3) 70(2)        
      88(6) 87(7) 81(13) 
      V = 39107(9000) 
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 1726747359!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 34(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00209
Make T-vectors: 0.20698
Make unit cell: 0.08382
   UB - matrix:
       0.001037   -0.000403    0.000084   (  0.000266    0.000168    0.000006 )
      -0.000313   -0.000919    0.000037   (  0.000156    0.000098    0.000004 )
       0.000269   -0.000173   -0.000349   (  0.000103    0.000065    0.000002 )
   M - matrix:
       0.000001   -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 34 (total:34,skipped:0) (2.94%)
    unit cell:
      23(4) 25(3) 70(2)        
      88(6) 87(7) 81(13) 
      V = 39107(9000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:39 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: 156 peaks in the peak location table
156 peak locations are merged to 39 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 39 unindexed peaks to the CrysAlis peak table (39 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
52 peak differences on 20 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747359!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00181
Make T-vectors: 0.25901
Make unit cell: 0.09825
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 1726747360!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 39(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 39(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00207
Make T-vectors: 0.23079
Make unit cell: 0.10192
   UB - matrix:
       0.001037   -0.000403    0.000084   (  0.000266    0.000168    0.000006 )
      -0.000313   -0.000919    0.000037   (  0.000156    0.000098    0.000004 )
       0.000269   -0.000173   -0.000349   (  0.000103    0.000065    0.000002 )
   M - matrix:
       0.000001   -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 0 obs out of 39 (total:39,skipped:0) (0.00%)
    unit cell:
      23(4) 25(3) 70(2)        
      88(6) 87(7) 81(13) 
      V = 39107(9000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:40 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: 189 peaks in the peak location table
189 peak locations are merged to 47 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 47 unindexed peaks to the CrysAlis peak table (47 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
64 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 1726747360!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 64(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 64(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00181
Make T-vectors: 0.28060
Make unit cell: 0.08892
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 1726747361!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 47(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 47(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00203
Make T-vectors: 0.22792
Make unit cell: 0.08684
   UB - matrix:
       0.001037   -0.000403    0.000084   (  0.000266    0.000168    0.000006 )
      -0.000313   -0.000919    0.000037   (  0.000156    0.000098    0.000004 )
       0.000269   -0.000173   -0.000349   (  0.000103    0.000065    0.000002 )
   M - matrix:
       0.000001   -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 0 obs out of 47 (total:47,skipped:0) (0.00%)
    unit cell:
      23(4) 25(3) 70(2)        
      88(6) 87(7) 81(13) 
      V = 39107(9000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:41 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: 222 peaks in the peak location table
222 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 14:02:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
76 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 1726747361!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 14(all), aP(31, 0)   21.46   24.28   38.60  82.96  86.21  74.76 pr:  19248.47, r:   19248.47
UM TTTSOLUTION  2:   2 12(sub) 10(all), mI(43, 2)   10.71   35.34   12.48  89.22  91.22  89.38 pr:   2361.23, r:    4722.47
Peak table: 76(sub) 76(all)
Best cell:    12 indexed, Niggli aP(31, 0):    21.46    24.28    38.60    82.96    86.21    74.76 prim:  19248.47, red:   19248.47
Peak table: 76(sub) 76(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   3 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  2:   4 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  3:   5 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  4:   6 16(sub) 16(all), aP(31, 0)   33.06   34.02   62.78  89.75  85.41  79.78 pr:  69255.68, r:   69255.68
UM TTTSOLUTION  5:   7 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
UM TTTSOLUTION  6:   8 17(sub) 14(all), aP(44, 0)   32.44   58.65   71.48  92.30  96.11  99.77 pr: 133010.44, r:  133010.44
UM TTTSOLUTION  7:   9 16(sub) 14(all), aP(31, 0)   61.80   82.71   89.79  69.92  78.22  80.51 pr: 419748.12, r:  419748.12
Peak table: 76(sub) 76(all)
Best cell:    18 indexed, Niggli mC(39, 2):    56.42    31.03    50.45    90.38   103.89    89.01 prim:  42863.55, red:   85727.09
UM TTTSOLUTION  1:  10 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  11 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  12 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  13 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  5:  14 16(sub) 16(all), aP(31, 0)   33.06   34.02   62.78  89.75  85.41  79.78 pr:  69255.68, r:   69255.68
UM TTTSOLUTION  6:  15 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
UM TTTSOLUTION  7:  16 17(sub) 14(all), aP(44, 0)   32.44   58.65   71.48  92.30  96.11  99.77 pr: 133010.44, r:  133010.44
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTTSOLUTION  1:  17 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  18 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  19 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  20 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  5:  21 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  6:  22 16(sub) 16(all), aP(31, 0)   33.06   34.02   62.78  89.75  85.41  79.78 pr:  69255.68, r:   69255.68
UM TTTSOLUTION  7:  23 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTTSOLUTION  1:  24 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  25 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  26 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  27 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  5:  28 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  6:  29 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTTSOLUTION  1:  30 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  31 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  32 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  33 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  5:  34 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  6:  35 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  37 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  38 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  39 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  5:  40 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  6:  41 19(sub) 16(all), aP(44, 0)   26.86   28.17   41.43 101.36 103.74  92.27 pr:  29729.55, r:   29729.55
UM TTTSOLUTION  7:  42 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTTSOLUTION  1:  43 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  44 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  45 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  46 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  5:  47 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  6:  48 19(sub) 16(all), aP(44, 0)   26.86   28.17   41.43 101.36 103.74  92.27 pr:  29729.55, r:   29729.55
UM TTTSOLUTION  7:  49 16(sub) 16(all), aP(44, 0)   54.76   82.80   84.53 110.55  99.64  92.35 pr: 351722.12, r:  351722.12
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  51 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  52 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  4:  53 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  5:  54 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  6:  55 20(sub) 16(all), aP(44, 0)   27.25   30.14   31.15 111.67 106.81  97.29 pr:  21962.65, r:   21962.65
UM TTTSOLUTION  7:  56 16(sub) 16(all), aP(31, 0)   25.21   31.35   33.15  81.62  77.84  77.39 pr:  24862.68, r:   24862.68
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTTSOLUTION  1:  57 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  58 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  59 19(sub) 20(all), aP(44, 0)   21.79   36.66   38.07  93.10  99.32  96.28 pr:  29751.16, r:   29751.16
UM TTTSOLUTION  4:  60 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  5:  61 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  6:  62 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  7:  63 20(sub) 16(all), aP(44, 0)   27.25   30.14   31.15 111.67 106.81  97.29 pr:  21962.65, r:   21962.65
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  65 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  66 19(sub) 20(all), aP(44, 0)   21.79   36.66   38.07  93.10  99.32  96.28 pr:  29751.16, r:   29751.16
UM TTTSOLUTION  4:  67 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  5:  68 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  6:  69 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  7:  70 20(sub) 16(all), aP(44, 0)   27.25   30.14   31.15 111.67 106.81  97.29 pr:  21962.65, r:   21962.65
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
UM TTTSOLUTION  1:  71 22(sub) 22(all), aP(44, 0)   31.18   32.46   92.06  97.83  91.13 118.51 pr:  80716.72, r:   80716.72
UM TTTSOLUTION  2:  72 18(sub) 20(all), mC(39, 2)   56.42   31.03   50.45  90.38 103.89  89.01 pr:  42863.55, r:   85727.09
UM TTTSOLUTION  3:  73 19(sub) 20(all), aP(44, 0)   21.79   36.66   38.07  93.10  99.32  96.28 pr:  29751.16, r:   29751.16
UM TTTSOLUTION  4:  74 18(sub) 20(all), aP(44, 0)   32.50   56.08   69.02  97.36  96.67 105.88 pr: 118475.97, r:  118475.97
UM TTTSOLUTION  5:  75 20(sub) 20(all), aP(44, 0)   32.26   54.64   93.85 103.94  91.78  95.98 pr: 159382.05, r:  159382.05
UM TTTSOLUTION  6:  76 22(sub) 18(all), aP(31, 0)   33.79   35.18   81.55  82.12  79.26  76.97 pr:  92331.90, r:   92331.90
UM TTTSOLUTION  7:  77 18(sub) 16(all), aP(31, 0)   37.49   39.43   45.33  83.96  67.86  88.17 pr:  61719.44, r:   61719.44
Peak table: 76(sub) 76(all)
Best cell:    22 indexed, Niggli aP(44, 0):    31.18    32.46    92.06    97.83    91.13   118.51 prim:  80716.72, red:   80716.72
Make subset: 0.00000
Make T-vectors: 0.00447
Make unit cell: 0.17790
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 76 (total:76,skipped:0) (28.95%)
   UB - matrix:
       0.000891    0.000518    0.000090   (  0.000266    0.000168    0.000006 )
       0.000230   -0.000167   -0.000252   (  0.000156    0.000098    0.000004 )
      -0.000036    0.000707   -0.000068   (  0.000103    0.000065    0.000002 )
   M - matrix:
       0.000001    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:
      31.2(2) 32.5(4)  92.1(7)        
      97.8(9) 91.1(7) 118.5(10) 
      V = 80717(1100) 
UB fit with 22 obs out of 76 (total:76,skipped:0) (28.95%)
   UB - matrix:
       0.000891    0.000518    0.000090   (  0.000004    0.000006    0.000003 )
       0.000230   -0.000167   -0.000252   (  0.000001    0.000002    0.000001 )
      -0.000036    0.000707   -0.000068   (  0.000006    0.000008    0.000005 )
   M - matrix:
       0.000001    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:
      31.2(2) 32.5(4)  92.1(7)        
      97.8(9) 91.1(7) 118.5(10) 
      V = 80717(1100) 
UB fit with 22 obs out of 76 (total:76,skipped:0) (28.95%)
   UB - matrix:
       0.000891    0.000518    0.000090   (  0.000004    0.000006    0.000003 )
       0.000230   -0.000167   -0.000252   (  0.000001    0.000002    0.000001 )
      -0.000036    0.000707   -0.000068   (  0.000006    0.000008    0.000005 )
   M - matrix:
       0.000001    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:
      31.2(2) 32.5(4)  92.1(7)        
      97.8(9) 91.1(7) 118.5(10) 
      V = 80717(1100) 
Primitive unit cell refinement
UB fit with 22 obs out of 76 (total:76,skipped:0) (28.95%)
   UB - matrix:
       0.000891    0.000518    0.000090   (  0.000004    0.000006    0.000003 )
       0.000230   -0.000167   -0.000252   (  0.000001    0.000002    0.000001 )
      -0.000036    0.000707   -0.000068   (  0.000006    0.000008    0.000005 )
   M - matrix:
       0.000001    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:
      31.2(2) 32.5(4)  92.1(7)        
      97.8(9) 91.1(7) 118.5(10) 
      V = 80717(1100) 
   UB - matrix:
       0.000891    0.000518    0.000090   (  0.000004    0.000006    0.000003 )
       0.000230   -0.000167   -0.000252   (  0.000001    0.000002    0.000001 )
      -0.000036    0.000707   -0.000068   (  0.000006    0.000008    0.000005 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 76 (total:76,skipped:0) (28.95%)
    unit cell:
      31.2(2) 32.5(4)  92.1(7)        
      97.8(9) 91.1(7) 118.5(10) 
      V = 80717(1100) 
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 1726747361!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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: 0.00203
Make T-vectors: 0.23801
Make unit cell: 0.09237
   UB - matrix:
       0.000891    0.000518    0.000090   (  0.000004    0.000006    0.000003 )
       0.000230   -0.000167   -0.000252   (  0.000001    0.000002    0.000001 )
      -0.000036    0.000707   -0.000068   (  0.000006    0.000008    0.000005 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 53 (total:53,skipped:0) (0.00%)
    unit cell:
      31.2(2) 32.5(4)  92.1(7)        
      97.8(9) 91.1(7) 118.5(10) 
      V = 80717(1100) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:42 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: 239 peaks in the peak location table
239 peak locations are merged to 58 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 58 unindexed peaks to the CrysAlis peak table (58 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
88 peak differences on 28 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747362!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 16(all), aP(31, 0)   22.12   48.54   90.37  77.92  88.82  80.31 pr:  93535.76, r:   93535.76
Peak table: 88(sub) 88(all)
Best cell:    16 indexed, Niggli aP(31, 0):    22.12    48.54    90.37    77.92    88.82    80.31 prim:  93535.76, red:   93535.76
UM TTTSOLUTION  1:   2 19(sub) 18(all), aP(31, 0)   32.88   43.65   48.48  69.90  73.18  83.39 pr:  62534.79, r:   62534.79
UM TTTSOLUTION  2:   3 16(sub) 16(all), aP(31, 0)   22.12   48.54   90.37  77.92  88.82  80.31 pr:  93535.76, r:   93535.76
UM TTTSOLUTION  3:   4 15(sub) 14(all), mC(30, 2)   74.37  167.67   22.03  90.24  96.88  89.93 pr: 136381.50, r:  272763.00
UM TTTSOLUTION  4:   5 15(sub) 14(all), aP(31, 0)   11.80   32.66   88.61  89.63  87.19  81.27 pr:  33703.90, r:   33703.90
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    32.88    43.65    48.48    69.90    73.18    83.39 prim:  62534.79, red:   62534.79
UM TTTSOLUTION  1:   6 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:   7 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTTSOLUTION  1:   8 25(sub) 22(all), aP(44, 0)   32.12   33.32   90.07  99.81  92.48 109.90 pr:  88763.21, r:   88763.21
UM TTTSOLUTION  2:   9 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  10 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  11 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  5:  12 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  6:  13 20(sub) 16(all), mP(35, 1)   38.68    7.26   46.10  90.82 106.39  90.11 pr:  12413.24, r:   12413.24
Peak table: 88(sub) 88(all)
Best cell:    25 indexed, Niggli aP(44, 0):    32.12    33.32    90.07    99.81    92.48   109.90 prim:  88763.21, red:   88763.21
UM TTTSOLUTION  1:  14 25(sub) 22(all), aP(44, 0)   32.12   33.32   90.07  99.81  92.48 109.90 pr:  88763.21, r:   88763.21
UM TTTSOLUTION  2:  15 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  16 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  17 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  5:  18 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  6:  19 20(sub) 16(all), mP(35, 1)   38.68    7.26   46.10  90.82 106.39  90.11 pr:  12413.24, r:   12413.24
Peak table: 88(sub) 88(all)
Best cell:    25 indexed, Niggli aP(44, 0):    32.12    33.32    90.07    99.81    92.48   109.90 prim:  88763.21, red:   88763.21
UM TTTSOLUTION  1:  20 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:  21 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  22 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  4:  23 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  5:  24 20(sub) 16(all), mC(37, 2)   76.88   32.16   37.23  89.74  99.27  89.06 pr:  45412.08, r:   90824.15
UM TTTSOLUTION  6:  25 20(sub) 16(all), mP(35, 1)   38.68    7.26   46.10  90.82 106.39  90.11 pr:  12413.24, r:   12413.24
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTTSOLUTION  1:  26 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:  27 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  28 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  4:  29 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  5:  30 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  6:  31 20(sub) 16(all), mC(37, 2)   76.88   32.16   37.23  89.74  99.27  89.06 pr:  45412.08, r:   90824.15
UM TTTSOLUTION  7:  32 20(sub) 16(all), mP(35, 1)   38.68    7.26   46.10  90.82 106.39  90.11 pr:  12413.24, r:   12413.24
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTTSOLUTION  1:  33 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:  34 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  35 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  4:  36 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  5:  37 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  6:  38 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  7:  39 20(sub) 16(all), mC(37, 2)   76.88   32.16   37.23  89.74  99.27  89.06 pr:  45412.08, r:   90824.15
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTTSOLUTION  1:  40 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:  41 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  42 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  4:  43 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  5:  44 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  6:  45 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  7:  46 20(sub) 16(all), mC(37, 2)   76.88   32.16   37.23  89.74  99.27  89.06 pr:  45412.08, r:   90824.15
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:  48 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  49 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  4:  50 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  5:  51 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  6:  52 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  7:  53 20(sub) 16(all), mC(37, 2)   76.88   32.16   37.23  89.74  99.27  89.06 pr:  45412.08, r:   90824.15
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTTSOLUTION  1:  54 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  2:  55 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  56 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  4:  57 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  5:  58 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  6:  59 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
UM TTTSOLUTION  7:  60 20(sub) 16(all), mC(37, 2)   76.88   32.16   37.23  89.74  99.27  89.06 pr:  45412.08, r:   90824.15
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(31, 0):    22.12    23.51    34.77    84.19    72.94    86.65 prim:  17190.94, red:   17190.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 19(sub) 20(all), aP(31, 0)   15.39   16.47   28.52  84.84  83.24  88.89 pr:   7148.80, r:    7148.80
UM TTTSOLUTION  2:  62 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  63 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  64 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  5:  65 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  6:  66 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  7:  67 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.39    16.47    28.52    84.84    83.24    88.89 prim:   7148.80, red:    7148.80
UM TTTSOLUTION  1:  68 19(sub) 20(all), aP(31, 0)   15.39   16.47   28.52  84.84  83.24  88.89 pr:   7148.80, r:    7148.80
UM TTTSOLUTION  2:  69 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  70 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  71 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  5:  72 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  6:  73 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  7:  74 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.39    16.47    28.52    84.84    83.24    88.89 prim:   7148.80, red:    7148.80
UM TTTSOLUTION  1:  75 19(sub) 20(all), aP(31, 0)   15.39   16.47   28.52  84.84  83.24  88.89 pr:   7148.80, r:    7148.80
UM TTTSOLUTION  2:  76 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  77 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  78 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  5:  79 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  6:  80 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  7:  81 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.39    16.47    28.52    84.84    83.24    88.89 prim:   7148.80, red:    7148.80
UM TTTSOLUTION  1:  82 19(sub) 20(all), aP(31, 0)   15.39   16.47   28.52  84.84  83.24  88.89 pr:   7148.80, r:    7148.80
UM TTTSOLUTION  2:  83 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  84 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  85 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  5:  86 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  6:  87 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  7:  88 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.39    16.47    28.52    84.84    83.24    88.89 prim:   7148.80, red:    7148.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  89 19(sub) 20(all), aP(31, 0)   15.39   16.47   28.52  84.84  83.24  88.89 pr:   7148.80, r:    7148.80
UM TTTSOLUTION  2:  90 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  91 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  92 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  5:  93 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  6:  94 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  7:  95 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.39    16.47    28.52    84.84    83.24    88.89 prim:   7148.80, red:    7148.80
UM TTTSOLUTION  1:  96 19(sub) 20(all), aP(31, 0)   15.39   16.47   28.52  84.84  83.24  88.89 pr:   7148.80, r:    7148.80
UM TTTSOLUTION  2:  97 20(sub) 20(all), mI(27, 2)  104.10   32.30  102.27  90.37 117.80  90.06 pr: 152095.52, r:  304191.03
UM TTTSOLUTION  3:  98 21(sub) 20(all), aP(31, 0)   22.12   23.51   34.77  84.19  72.94  86.65 pr:  17190.94, r:   17190.94
UM TTTSOLUTION  4:  99 19(sub) 20(all), aP(44, 0)   16.81   37.27   86.81  99.51  95.06  96.31 pr:  53016.27, r:   53016.27
UM TTTSOLUTION  5: 100 22(sub) 20(all), aP(44, 0)   39.10   39.32   43.50  99.17  95.32 106.66 pr:  62562.37, r:   62562.37
UM TTTSOLUTION  6: 101 24(sub) 20(all), aP(44, 0)   34.74   37.60   88.06  90.87  92.82 100.88 pr: 112818.54, r:  112818.54
UM TTTSOLUTION  7: 102 24(sub) 20(all), aP(31, 0)   39.30   66.48   85.03  83.17  89.86  81.00 pr: 217870.54, r:  217870.54
Peak table: 88(sub) 88(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.39    16.47    28.52    84.84    83.24    88.89 prim:   7148.80, red:    7148.80
Make subset: 0.00000
Make T-vectors: 0.00903
Make unit cell: 0.26987
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 88 (total:88,skipped:0) (18.18%)
   UB - matrix:
      -0.000386    0.000856    0.000681   (  0.000004    0.000006    0.000003 )
       0.001090   -0.000785    0.000456   (  0.000001    0.000002    0.000001 )
       0.001167    0.000997   -0.000347   (  0.000006    0.000008    0.000005 )
   M - matrix:
       0.000003   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
UB fit with 16 obs out of 88 (total:88,skipped:0) (18.18%)
   UB - matrix:
      -0.000311    0.000782    0.000676   (  0.000030    0.000030    0.000002 )
       0.001152   -0.000848    0.000452   (  0.000044    0.000044    0.000003 )
       0.001200    0.000961   -0.000346   (  0.000080    0.000080    0.000005 )
   M - matrix:
       0.000003   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
UB fit with 20 obs out of 88 (total:88,skipped:0) (22.73%)
   UB - matrix:
      -0.000311    0.000782    0.000676   (  0.000030    0.000030    0.000002 )
       0.001152   -0.000848    0.000452   (  0.000044    0.000044    0.000003 )
       0.001200    0.000961   -0.000346   (  0.000080    0.000080    0.000005 )
   M - matrix:
       0.000003    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.2(3) 17.1(3) 28.8(4)       
      82(1)   86(1)   90(2)   
      V = 7373(200) 
Primitive unit cell refinement
UB fit with 16 obs out of 88 (total:88,skipped:0) (18.18%)
   UB - matrix:
      -0.000386    0.000856    0.000681   (  0.000030    0.000030    0.000002 )
       0.001090   -0.000785    0.000456   (  0.000044    0.000044    0.000003 )
       0.001167    0.000997   -0.000347   (  0.000080    0.000080    0.000005 )
   M - matrix:
       0.000003   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
   UB - matrix:
      -0.000311    0.000782    0.000676   (  0.000030    0.000030    0.000002 )
       0.001152   -0.000848    0.000452   (  0.000044    0.000044    0.000003 )
       0.001200    0.000961   -0.000346   (  0.000080    0.000080    0.000005 )
   M - matrix:
       0.000003   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 88 (total:88,skipped:0) (22.73%)
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
? singular matrix due to nobs<3 (nobs:0,count:58,pRefineOrientODX_CRY)
UB fit with 0 obs out of 58 (total:58,skipped:0) (0.00%)
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
? singular matrix due to nobs<3 (nobs:0,count:58,pRefineOrientODX_CRY)
UB fit with 0 obs out of 58 (total:58,skipped:0) (0.00%)
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
? singular matrix due to nobs<3 (nobs:0,count:58,pRefineOrientODX_CRY)
UB fit with 0 obs out of 58 (total:58,skipped:0) (0.00%)
    unit cell:
      14.9(5) 16.9(5) 28.8(5)       
      82(2)   86(2)   88(3)   
      V = 7131(300) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 3.4%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 0.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 22.7%
 New detector origin: x=385.952 y=186.687 (8.8% indexed)
 New detector origin: x=386.928 y=193.066 (17.6% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 17.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 22.7%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 26.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 22.7%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 32.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 22.7%
FINDCENTERHKLSHIFT INFO: indexation on full set 13.8%; starting indexation 3.4%
FINDCENTERHKLSHIFT INFO: final x, y: 386.93, 193.07

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 8 obs out of 58 (total:58,skipped:0) (13.79%)
    unit cell:
      15.2(3) 17.1(3) 28.8(4)       
      82(1)   86(1)   90(2)   
      V = 7373(200) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 8 obs out of 58 (total:58,skipped:0) (13.79%)
    unit cell:
      15.2(3) 17.1(3) 28.8(4)       
      82(1)   86(1)   90(2)   
      V = 7373(200) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:42 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: 275 peaks in the peak location table
275 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 14:02:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 386.93, y0: 193.07, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
102 peak differences on 32 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747363!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
UM TTTSOLUTION  2:   2 16(sub) 14(all), aP(44, 0)   21.61   38.34   61.74  93.87  92.08  97.34 pr:  50562.06, r:   50562.06
Peak table: 102(sub) 102(all)
Best cell:    16 indexed, Niggli aP(31, 0):    21.07    43.60    46.85    87.92    80.12    79.71 prim:  41725.96, red:   41725.96
UM TTTSOLUTION  1:   3 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:   4 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
UM TTTSOLUTION  3:   5 16(sub) 14(all), aP(44, 0)   21.61   38.34   61.74  93.87  92.08  97.34 pr:  50562.06, r:   50562.06
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTTSOLUTION  1:   6 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:   7 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
UM TTTSOLUTION  3:   8 16(sub) 14(all), aP(44, 0)   21.61   38.34   61.74  93.87  92.08  97.34 pr:  50562.06, r:   50562.06
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTTSOLUTION  1:   9 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  10 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTTSOLUTION  1:  11 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  12 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  14 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTTSOLUTION  1:  15 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  16 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  18 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTTSOLUTION  1:  19 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  20 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
UM TTTSOLUTION  2:  22 16(sub) 16(all), aP(31, 0)   21.07   43.60   46.85  87.92  80.12  79.71 pr:  41725.96, r:   41725.96
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
UM TTTSOLUTION  1:  23 17(sub) 18(all), aP(31, 0)    7.46   15.05   20.70  87.17  82.70  77.75 pr:   2251.68, r:    2251.68
Peak table: 102(sub) 102(all)
Best cell:    17 indexed, Niggli aP(31, 0):     7.46    15.05    20.70    87.17    82.70    77.75 prim:   2251.68, red:    2251.68
Make subset: 0.00001
Make T-vectors: 0.00742
Make unit cell: 0.10458
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 102 (total:102,skipped:0) (15.69%)
   UB - matrix:
       0.001506    0.000737    0.000785   (  0.000027    0.000027    0.000002 )
      -0.003096    0.000565    0.000637   (  0.000029    0.000029    0.000002 )
       0.000413   -0.001433    0.000689   (  0.000050    0.000050    0.000003 )
   M - matrix:
       0.000011   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.7(2) 14.6(2) 20.7(4)       
      87(1)   84(2)   84(2)   
      V = 2305(80) 
UB fit with 16 obs out of 102 (total:102,skipped:0) (15.69%)
   UB - matrix:
       0.001656    0.000745    0.000779   (  0.000076    0.000004    0.000002 )
      -0.002832    0.000580    0.000626   (  0.000139    0.000008    0.000004 )
       0.000124   -0.001451    0.000701   (  0.000126    0.000007    0.000004 )
   M - matrix:
       0.000011   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.7(2) 14.6(2) 20.7(4)       
      87(1)   84(2)   84(2)   
      V = 2305(80) 
UB fit with 18 obs out of 102 (total:102,skipped:0) (17.65%)
   UB - matrix:
       0.001730    0.000755    0.000775   (  0.000099    0.000005    0.000003 )
      -0.002897    0.000572    0.000630   (  0.000140    0.000006    0.000004 )
       0.000079   -0.001457    0.000703   (  0.000122    0.000006    0.000003 )
   M - matrix:
       0.000011   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
Primitive unit cell refinement
UB fit with 16 obs out of 102 (total:102,skipped:0) (15.69%)
   UB - matrix:
       0.001656    0.000745    0.000779   (  0.000076    0.000004    0.000002 )
      -0.002832    0.000580    0.000626   (  0.000139    0.000008    0.000004 )
       0.000124   -0.001451    0.000701   (  0.000126    0.000007    0.000004 )
   M - matrix:
       0.000011   -0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.7(2) 14.6(2) 20.7(4)       
      87(1)   84(2)   84(2)   
      V = 2305(80) 
   UB - matrix:
       0.001730    0.000755    0.000775   (  0.000099    0.000005    0.000003 )
      -0.002897    0.000572    0.000630   (  0.000140    0.000006    0.000004 )
       0.000079   -0.001457    0.000703   (  0.000122    0.000006    0.000003 )
   M - matrix:
       0.000011   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 102 (total:102,skipped:0) (17.65%)
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
? singular matrix due to nobs<3 (nobs:0,count:66,pRefineOrientODX_CRY)
UB fit with 0 obs out of 66 (total:66,skipped:0) (0.00%)
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
? singular matrix due to nobs<3 (nobs:0,count:66,pRefineOrientODX_CRY)
UB fit with 0 obs out of 66 (total:66,skipped:0) (0.00%)
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
? singular matrix due to nobs<3 (nobs:0,count:66,pRefineOrientODX_CRY)
UB fit with 0 obs out of 66 (total:66,skipped:0) (0.00%)
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 386.93, 193.07; start indexation (full peak table): 9.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 12.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 17.6%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 12.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 17.6%
 New detector origin: x=379.459 y=188.249 (10.4% indexed)
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 10.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 17.6%
 New detector origin: x=379.459 y=188.249 (14.6% indexed)
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 14.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 17.6%
FINDCENTERHKLSHIFT INFO: indexation on full set 9.1%; starting indexation 9.1%
FINDCENTERHKLSHIFT INFO: final x, y: 386.93, 193.07

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 66 (total:66,skipped:0) (9.09%)
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 66 (total:66,skipped:0) (9.09%)
    unit cell:
       7.5(2) 14.5(2) 20.7(4)       
      87(1)   84(2)   85(2)   
      V = 2230(80) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:43 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: 287 peaks in the peak location table
287 peak locations are merged to 68 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 68 unindexed peaks to the CrysAlis peak table (68 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 386.93, y0: 193.07, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
98 peak differences on 34 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747363!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 11(sub) 10(all), aP(44, 0)   10.24   15.55   63.06  95.06  94.41  92.93 pr:   9955.71, r:    9955.71
Peak table: 98(sub) 98(all)
Best cell:    11 indexed, Niggli aP(44, 0):    10.24    15.55    63.06    95.06    94.41    92.93 prim:   9955.71, red:    9955.71
UM TTTSOLUTION  1:   2 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:   3 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  3:   4 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  4:   5 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTTSOLUTION  1:   6 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:   7 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  3:   8 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  4:   9 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTTSOLUTION  1:  10 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  11 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  3:  12 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  4:  13 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  5:  14 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTTSOLUTION  1:  15 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  16 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  3:  17 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  4:  18 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  5:  19 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  21 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  3:  22 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  4:  23 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  5:  24 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTTSOLUTION  1:  25 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  26 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  3:  27 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  4:  28 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  5:  29 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  31 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  3:  32 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  4:  33 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  5:  34 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTTSOLUTION  1:  35 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  36 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  3:  37 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
UM TTTSOLUTION  4:  38 17(sub) 14(all), aP(44, 0)    9.00   26.04   38.25  95.18  92.07  97.62 pr:   8837.49, r:    8837.49
UM TTTSOLUTION  5:  39 17(sub) 14(all), aP(44, 0)    9.15   25.97   38.29  95.21  90.48  95.69 pr:   9012.20, r:    9012.20
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  41 19(sub) 16(all), aP(31, 0)   18.79   19.97   21.96  85.99  85.72  87.49 pr:   8192.84, r:    8192.84
UM TTTSOLUTION  3:  42 17(sub) 16(all), aP(44, 0)   20.18   21.45   28.83 101.33  98.09  93.40 pr:  12065.18, r:   12065.18
UM TTTSOLUTION  4:  43 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  5:  44 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
UM TTTSOLUTION  1:  45 20(sub) 22(all), aP(44, 0)   48.76   49.77   71.49  99.54  94.08 117.10 pr: 150183.72, r:  150183.72
UM TTTSOLUTION  2:  46 19(sub) 16(all), aP(31, 0)   18.79   19.97   21.96  85.99  85.72  87.49 pr:   8192.84, r:    8192.84
UM TTTSOLUTION  3:  47 17(sub) 16(all), aP(44, 0)   20.18   21.45   28.83 101.33  98.09  93.40 pr:  12065.18, r:   12065.18
UM TTTSOLUTION  4:  48 18(sub) 16(all), aP(31, 0)   29.27   46.75   48.51  69.71  85.70  85.74 pr:  62007.19, r:   62007.19
UM TTTSOLUTION  5:  49 17(sub) 14(all), aP(44, 0)    7.08    9.52   30.91  92.98  92.99 111.37 pr:   1930.75, r:    1930.75
Peak table: 98(sub) 98(all)
Best cell:    20 indexed, Niggli aP(44, 0):    48.76    49.77    71.49    99.54    94.08   117.10 prim: 150183.72, red:  150183.72
Make subset: 0.00000
Make T-vectors: 0.00508
Make unit cell: 0.11208
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 98 (total:98,skipped:0) (22.45%)
   UB - matrix:
      -0.000183   -0.000552    0.000023   (  0.000099    0.000005    0.000003 )
      -0.000171   -0.000173   -0.000358   (  0.000140    0.000006    0.000004 )
       0.000530    0.000059   -0.000041   (  0.000122    0.000006    0.000003 )
   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:
      48.8(2) 49.6(2)  71.2(4)       
      99.1(6) 93.7(8) 117.4(5) 
      V = 149438(1200) 
UB fit with 22 obs out of 98 (total:98,skipped:0) (22.45%)
   UB - matrix:
      -0.000183   -0.000554    0.000026   (  0.000001    0.000002    0.000004 )
      -0.000171   -0.000173   -0.000358   (  0.000000    0.000001    0.000002 )
       0.000530    0.000060   -0.000044   (  0.000001    0.000003    0.000005 )
   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:
      48.8(2) 49.6(2)  71.2(4)       
      99.1(6) 93.7(8) 117.4(5) 
      V = 149438(1200) 
UB fit with 22 obs out of 98 (total:98,skipped:0) (22.45%)
   UB - matrix:
      -0.000183   -0.000554    0.000026   (  0.000001    0.000002    0.000004 )
      -0.000171   -0.000173   -0.000358   (  0.000000    0.000001    0.000002 )
       0.000530    0.000060   -0.000044   (  0.000001    0.000003    0.000005 )
   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:
      48.8(2) 49.6(2)  71.2(4)       
      99.1(6) 93.7(8) 117.4(5) 
      V = 149438(1200) 
Primitive unit cell refinement
UB fit with 22 obs out of 98 (total:98,skipped:0) (22.45%)
   UB - matrix:
      -0.000183   -0.000554    0.000026   (  0.000001    0.000002    0.000004 )
      -0.000171   -0.000173   -0.000358   (  0.000000    0.000001    0.000002 )
       0.000530    0.000060   -0.000044   (  0.000001    0.000003    0.000005 )
   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:
      48.8(2) 49.6(2)  71.2(4)       
      99.1(6) 93.7(8) 117.4(5) 
      V = 149438(1200) 
   UB - matrix:
      -0.000183   -0.000554    0.000026   (  0.000001    0.000002    0.000004 )
      -0.000171   -0.000173   -0.000358   (  0.000000    0.000001    0.000002 )
       0.000530    0.000060   -0.000044   (  0.000001    0.000003    0.000005 )
   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 98 (total:98,skipped:0) (22.45%)
    unit cell:
      48.8(2) 49.6(2)  71.2(4)       
      99.1(6) 93.7(8) 117.4(5) 
      V = 149438(1200) 
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 1726747363!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 68(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 68(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00196
Make T-vectors: 0.28766
Make unit cell: 0.09007
   UB - matrix:
      -0.000183   -0.000554    0.000026   (  0.000001    0.000002    0.000004 )
      -0.000171   -0.000173   -0.000358   (  0.000000    0.000001    0.000002 )
       0.000530    0.000060   -0.000044   (  0.000001    0.000003    0.000005 )
   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 68 (total:68,skipped:0) (0.00%)
    unit cell:
      48.8(2) 49.6(2)  71.2(4)       
      99.1(6) 93.7(8) 117.4(5) 
      V = 149438(1200) 
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 68 (total:68,skipped:0) (8.82%)
    unit cell:
       7.504(10) 14.51(4)  20.69(4)        
      87.4(2)    83.83(14) 85.17(16) 
      V = 2230(8) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:44 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: 299 peaks in the peak location table
299 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 14:02:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 386.93, y0: 193.07, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
104 peak differences on 36 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747364!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 104(sub) 104(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 104(sub) 104(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTTSOLUTION  1:   2 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTTSOLUTION  1:   3 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTTSOLUTION  1:   4 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTTSOLUTION  1:   6 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTTSOLUTION  1:   8 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
UM TTTSOLUTION  1:  10 14(sub) 18(all), aP(44, 0)   22.81   23.10   37.62  97.42  94.41 100.71 pr:  19208.15, r:   19208.15
Peak table: 104(sub) 104(all)
Best cell:    14 indexed, Niggli aP(44, 0):    22.81    23.10    37.62    97.42    94.41   100.71 prim:  19208.15, red:   19208.15
Make subset: 0.00001
Make T-vectors: 0.01131
Make unit cell: 0.06081
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 104 (total:104,skipped:0) (9.62%)
   UB - matrix:
      -0.000616    0.000487    0.000428   (  0.000001    0.000002    0.000004 )
      -0.000842   -0.000889   -0.000156   (  0.000000    0.000001    0.000002 )
       0.000422   -0.000472    0.000500   (  0.000001    0.000003    0.000005 )
   M - matrix:
       0.000001    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:
      22.8(9) 24(1)  37.1(9)       
      98(3)   95(3) 100(4)   
      V = 19618(1300) 
UB fit with 10 obs out of 104 (total:104,skipped:0) (9.62%)
   UB - matrix:
      -0.000615    0.000493    0.000428   (  0.000016    0.000040    0.000014 )
      -0.000834   -0.000861   -0.000148   (  0.000035    0.000091    0.000031 )
       0.000443   -0.000417    0.000519   (  0.000014    0.000037    0.000013 )
   M - matrix:
       0.000001    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:
      22.8(9) 24(1)  37.1(9)       
      98(3)   95(3) 100(4)   
      V = 19618(1300) 
UB fit with 18 obs out of 104 (total:104,skipped:0) (17.31%)
   UB - matrix:
      -0.000611    0.000504    0.000432   (  0.000008    0.000022    0.000008 )
      -0.000836   -0.000862   -0.000148   (  0.000012    0.000031    0.000011 )
       0.000449   -0.000404    0.000524   (  0.000006    0.000015    0.000006 )
   M - matrix:
       0.000001    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:
      22.7(4) 24.1(4) 36.9(4)       
      99(1)   95(1)   100(1)   
      V = 19462(500) 
Primitive unit cell refinement
UB fit with 10 obs out of 104 (total:104,skipped:0) (9.62%)
   UB - matrix:
      -0.000615    0.000493    0.000428   (  0.000016    0.000040    0.000014 )
      -0.000834   -0.000861   -0.000148   (  0.000035    0.000091    0.000031 )
       0.000443   -0.000417    0.000519   (  0.000014    0.000037    0.000013 )
   M - matrix:
       0.000001    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:
      22.8(9) 24(1)  37.1(9)       
      98(3)   95(3) 100(4)   
      V = 19618(1300) 
   UB - matrix:
      -0.000611    0.000504    0.000432   (  0.000008    0.000022    0.000008 )
      -0.000836   -0.000862   -0.000148   (  0.000012    0.000031    0.000011 )
       0.000449   -0.000404    0.000524   (  0.000006    0.000015    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 104 (total:104,skipped:0) (15.38%)
    unit cell:
      22.7(4) 24.1(4) 36.9(4)       
      99(1)   95(1)   100(1)   
      V = 19462(500) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747364!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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: 0.00207
Make T-vectors: 0.30788
Make unit cell: 0.09152
   UB - matrix:
      -0.000611    0.000504    0.000432   (  0.000008    0.000022    0.000008 )
      -0.000836   -0.000862   -0.000148   (  0.000012    0.000031    0.000011 )
       0.000449   -0.000404    0.000524   (  0.000006    0.000015    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 2 obs out of 72 (total:72,skipped:0) (2.78%)
    unit cell:
      22.7(4) 24.1(4) 36.9(4)       
      99(1)   95(1)   100(1)   
      V = 19462(500) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:44 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: 325 peaks in the peak location table
325 peak locations are merged to 81 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 81 unindexed peaks to the CrysAlis peak table (81 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 386.93, y0: 193.07, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
126 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 1726747365!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 126(sub) 126(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 20(sub) 20(all), aP(44, 0)    7.38   24.73   55.70  93.41  90.43  96.55 pr:  10084.80, r:   10084.80
Peak table: 126(sub) 126(all)
Best cell:    20 indexed, Niggli aP(44, 0):     7.38    24.73    55.70    93.41    90.43    96.55 prim:  10084.80, red:   10084.80
UM TTTSOLUTION  1:   2 20(sub) 20(all), aP(44, 0)    7.38   24.73   55.70  93.41  90.43  96.55 pr:  10084.80, r:   10084.80
Peak table: 126(sub) 126(all)
Best cell:    20 indexed, Niggli aP(44, 0):     7.38    24.73    55.70    93.41    90.43    96.55 prim:  10084.80, red:   10084.80
UM TTTSOLUTION  1:   3 20(sub) 20(all), aP(44, 0)    7.38   24.73   55.70  93.41  90.43  96.55 pr:  10084.80, r:   10084.80
Peak table: 126(sub) 126(all)
Best cell:    20 indexed, Niggli aP(44, 0):     7.38    24.73    55.70    93.41    90.43    96.55 prim:  10084.80, red:   10084.80
UM TTTSOLUTION  1:   4 20(sub) 20(all), aP(44, 0)    7.38   24.73   55.70  93.41  90.43  96.55 pr:  10084.80, r:   10084.80
Peak table: 126(sub) 126(all)
Best cell:    20 indexed, Niggli aP(44, 0):     7.38    24.73    55.70    93.41    90.43    96.55 prim:  10084.80, red:   10084.80
Make subset: 0.00001
Make T-vectors: 0.02242
Make unit cell: 0.03294
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 126 (total:126,skipped:0) (14.29%)
   UB - matrix:
       0.002000   -0.000194   -0.000350   (  0.000008    0.000022    0.000008 )
      -0.002745   -0.000133   -0.000275   (  0.000012    0.000031    0.000011 )
       0.000425    0.000996   -0.000077   (  0.000006    0.000015    0.000006 )
   M - matrix:
       0.000013    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:
       7.00(12) 24.73(5) 55.7(8)       
      93.4(6)   91(1)    96.0(6) 
      V = 9568(200) 
UB fit with 18 obs out of 126 (total:126,skipped:0) (14.29%)
   UB - matrix:
       0.002114   -0.000193   -0.000348   (  0.000063    0.000001    0.000001 )
      -0.002895   -0.000134   -0.000277   (  0.000095    0.000002    0.000001 )
       0.000409    0.000995   -0.000077   (  0.000048    0.000001    0.000000 )
   M - matrix:
       0.000013    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:
       7.00(12) 24.73(5) 55.7(8)       
      93.4(6)   91(1)    96.0(6) 
      V = 9568(200) 
UB fit with 20 obs out of 126 (total:126,skipped:0) (15.87%)
   UB - matrix:
       0.002119   -0.000193   -0.000348   (  0.000059    0.000001    0.000001 )
      -0.002902   -0.000134   -0.000277   (  0.000089    0.000002    0.000001 )
       0.000389    0.000994   -0.000077   (  0.000056    0.000001    0.000001 )
   M - matrix:
       0.000013    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:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
Primitive unit cell refinement
UB fit with 18 obs out of 126 (total:126,skipped:0) (14.29%)
   UB - matrix:
       0.002114   -0.000193   -0.000348   (  0.000063    0.000001    0.000001 )
      -0.002895   -0.000134   -0.000277   (  0.000095    0.000002    0.000001 )
       0.000409    0.000995   -0.000077   (  0.000048    0.000001    0.000000 )
   M - matrix:
       0.000013    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:
       7.00(12) 24.73(5) 55.7(8)       
      93.4(6)   91(1)    96.0(6) 
      V = 9568(200) 
   UB - matrix:
       0.002119   -0.000193   -0.000348   (  0.000059    0.000001    0.000001 )
      -0.002902   -0.000134   -0.000277   (  0.000089    0.000002    0.000001 )
       0.000389    0.000994   -0.000077   (  0.000056    0.000001    0.000001 )
   M - matrix:
       0.000013    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 126 (total:126,skipped:0) (15.87%)
    unit cell:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
? singular matrix due to nobs<3 (nobs:0,count:81,pRefineOrientODX_CRY)
UB fit with 0 obs out of 81 (total:81,skipped:0) (0.00%)
    unit cell:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
? singular matrix due to nobs<3 (nobs:0,count:81,pRefineOrientODX_CRY)
UB fit with 0 obs out of 81 (total:81,skipped:0) (0.00%)
    unit cell:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
? singular matrix due to nobs<3 (nobs:0,count:81,pRefineOrientODX_CRY)
UB fit with 0 obs out of 81 (total:81,skipped:0) (0.00%)
    unit cell:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 386.93, 193.07; 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): 15.9%
 New detector origin: x=387.444 y=184.266 (3.2% indexed)
 New detector origin: x=382.687 y=189.870 (7.9% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 7.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.9%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 8.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.9%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 11.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.9%
FINDCENTERHKLSHIFT INFO: indexation on full set 9.9%; starting indexation 0.0%
FINDCENTERHKLSHIFT INFO: final x, y: 382.69, 189.87

? singular matrix due to nobs<3 (nobs:0,count:81,pRefineOrientODX_CRY)
UB fit with 0 obs out of 81 (total:81,skipped:0) (0.00%)
    unit cell:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
? singular matrix due to nobs<3 (nobs:0,count:81,pRefineOrientODX_CRY)
UB fit with 0 obs out of 81 (total:81,skipped:0) (0.00%)
    unit cell:
       6.98(11) 24.73(6) 55.7(7)       
      93.4(6)   91(1)    95.7(7) 
      V = 9549(200) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:45 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: 339 peaks in the peak location table
339 peak locations are merged to 84 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 84 unindexed peaks to the CrysAlis peak table (84 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 386.93, y0: 193.07, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
134 peak differences on 41 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747365!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 134(sub) 134(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 18(sub) 16(all), mI(43, 2)    5.90   46.20   15.00  89.15  97.91  89.32 pr:   2025.20, r:    4050.41
Peak table: 134(sub) 134(all)
Best cell:    18 indexed, Niggli mI(43, 2):     5.90    46.20    15.00    89.15    97.91    89.32 prim:   2025.20, red:    4050.41
UM TTTSOLUTION  1:   2 18(sub) 16(all), mI(43, 2)    5.90   46.20   15.00  89.15  97.91  89.32 pr:   2025.20, r:    4050.41
Peak table: 134(sub) 134(all)
Best cell:    18 indexed, Niggli mI(43, 2):     5.90    46.20    15.00    89.15    97.91    89.32 prim:   2025.20, red:    4050.41
UM TTTSOLUTION  1:   3 18(sub) 16(all), mI(43, 2)    5.90   46.20   15.00  89.15  97.91  89.32 pr:   2025.20, r:    4050.41
Peak table: 134(sub) 134(all)
Best cell:    18 indexed, Niggli mI(43, 2):     5.90    46.20    15.00    89.15    97.91    89.32 prim:   2025.20, red:    4050.41
UM TTTSOLUTION  1:   4 18(sub) 16(all), mI(43, 2)    5.90   46.20   15.00  89.15  97.91  89.32 pr:   2025.20, r:    4050.41
Peak table: 134(sub) 134(all)
Best cell:    18 indexed, Niggli mI(43, 2):     5.90    46.20    15.00    89.15    97.91    89.32 prim:   2025.20, red:    4050.41
Make subset: 0.00003
Make T-vectors: 0.04268
Make unit cell: 0.05428
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 8 obs out of 134 (total:134,skipped:0) (5.97%)
   UB - matrix:
       0.003149    0.001238   -0.000095   (  0.000059    0.000001    0.000001 )
      -0.002905    0.001046   -0.000078   (  0.000089    0.000002    0.000001 )
       0.000553    0.000702    0.001080   (  0.000056    0.000001    0.000001 )
   M - matrix:
       0.000025    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.215(15) 15.66(6)  24.3(3)       
      108(2)      92(2)    103.3(3) 
      V = 1822(16) 
UB fit with 8 obs out of 134 (total:134,skipped:0) (5.97%)
   UB - matrix:
       0.003958    0.001205   -0.000075   (  0.000021    0.000001    0.000001 )
      -0.002930    0.001050   -0.000043   (  0.000016    0.000001    0.000001 )
       0.000752    0.000695    0.001091   (  0.000222    0.000010    0.000008 )
   M - matrix:
       0.000025    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.215(15) 15.66(6)  24.3(3)       
      108(2)      92(2)    103.3(3) 
      V = 1822(16) 
UB fit with 12 obs out of 134 (total:134,skipped:0) (8.96%)
   UB - matrix:
       0.003958    0.001205   -0.000075   (  0.000021    0.000001    0.000001 )
      -0.002930    0.001050   -0.000043   (  0.000016    0.000001    0.000001 )
       0.000752    0.000695    0.001091   (  0.000222    0.000010    0.000008 )
   M - matrix:
       0.000018    0.000002    0.000000   (  0.000002    0.000000    0.000000 )
       0.000002    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.0(2) 15.4(5)  24.3(3)       
      109(2)   89(2)   101(3)   
      V = 2086(100) 
Primitive unit cell refinement
UB fit with 8 obs out of 134 (total:134,skipped:0) (5.97%)
   UB - matrix:
       0.003149    0.001238   -0.000095   (  0.000021    0.000001    0.000001 )
      -0.002905    0.001046   -0.000078   (  0.000016    0.000001    0.000001 )
       0.000553    0.000702    0.001080   (  0.000222    0.000010    0.000008 )
   M - matrix:
       0.000025    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.215(15) 15.66(6)  24.3(3)       
      108(2)      92(2)    103.3(3) 
      V = 1822(16) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003125    0.000043   -0.001285   (  0.000309    0.000003    0.000014 )
       0.002057    0.000036   -0.001048   (  0.000402    0.000003    0.000018 )
       0.000091   -0.000538   -0.000169   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000003    0.000000    0.000001 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003125    0.000043   -0.001285   (  0.000309    0.000003    0.000014 )
       0.002057    0.000036   -0.001048   (  0.000402    0.000003    0.000018 )
       0.000091   -0.000538   -0.000169   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000003    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000016   -0.000000   (  0.000000    0.000055    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 134 (total:134,skipped:0) (11.94%)
    unit cell:
       7.0(5)  46.51(8) 16(1)          
      90.8(9) 107(7)    86.8(10) 
      V = 4919(500) 
    unit cell:
      19(2)  8(20) 34(4)       
      89(4) 95(1)  91(5) 
      V = 4919(12000) 
? singular matrix due to nobs<3 (nobs:1,count:84,pRefineOrientODX_CRY)
UB fit with 1 obs out of 84 (total:84,skipped:0) (1.19%)
    unit cell:
       7.0(5)  46.51(8) 16(1)          
      90.8(9) 107(7)    86.8(10) 
      V = 4919(500) 
? singular matrix due to nobs<3 (nobs:1,count:84,pRefineOrientODX_CRY)
UB fit with 1 obs out of 84 (total:84,skipped:0) (1.19%)
    unit cell:
       7.0(5)  46.51(8) 16(1)          
      90.8(9) 107(7)    86.8(10) 
      V = 4919(500) 
? singular matrix due to nobs<3 (nobs:1,count:84,pRefineOrientODX_CRY)
UB fit with 1 obs out of 84 (total:84,skipped:0) (1.19%)
    unit cell:
       7.0(5)  46.51(8) 16(1)          
      90.8(9) 107(7)    86.8(10) 
      V = 4919(500) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 386.93, 193.07; start indexation (full peak table): 2.4%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 1.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.9%
 New detector origin: x=396.899 y=198.356 (7.7% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=388.611 y=192.053 (15.4% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 15.4%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 20.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 12.3%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=388.233 y=193.389 (12.3% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 15.5%; starting indexation 2.4%
FINDCENTERHKLSHIFT INFO: final x, y: 388.23, 193.39

L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002052   -0.000050   -0.000843   (  0.000561    0.000050    0.000246 )
       0.001216    0.000111   -0.001407   (  0.000068    0.000006    0.000030 )
       0.000124   -0.000532   -0.000188   (  0.000067    0.000006    0.000029 )
   M - matrix:
       0.000006    0.000000   -0.000000   (  0.000002    0.000000    0.000001 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002052   -0.000050   -0.000843   (  0.000561    0.000050    0.000246 )
       0.001216    0.000111   -0.001407   (  0.000068    0.000006    0.000030 )
       0.000124   -0.000532   -0.000188   (  0.000067    0.000006    0.000029 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000035    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000000    0.000000    0.000001 )
UB fit with 10 obs out of 84 (total:84,skipped:0) (11.90%)
    unit cell:
      11(2) 46.4(6) 15(1)       
      89(3) 90(11)  98(6) 
      V = 7406(1600) 
    unit cell:
       8(15)  53(1)  18(4)        
      91(5)  107(70) 86(18) 
      V = 7406(13000) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002052   -0.000050   -0.000843   (  0.000561    0.000050    0.000246 )
       0.001216    0.000111   -0.001407   (  0.000068    0.000006    0.000030 )
       0.000124   -0.000532   -0.000188   (  0.000067    0.000006    0.000029 )
   M - matrix:
       0.000006    0.000000   -0.000000   (  0.000002    0.000000    0.000001 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002052   -0.000050   -0.000843   (  0.000561    0.000050    0.000246 )
       0.001216    0.000111   -0.001407   (  0.000068    0.000006    0.000030 )
       0.000124   -0.000532   -0.000188   (  0.000067    0.000006    0.000029 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000035    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000000    0.000000    0.000001 )
UB fit with 10 obs out of 84 (total:84,skipped:0) (11.90%)
    unit cell:
      11(2) 46.4(6) 15(1)       
      89(3) 90(11)  98(6) 
      V = 7406(1600) 
    unit cell:
       8(15)  53(1)  18(4)        
      91(5)  107(70) 86(18) 
      V = 7406(13000) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:46 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:46 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: 351 peaks in the peak location table
351 peak locations are merged to 87 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 87 unindexed peaks to the CrysAlis peak table (87 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
140 peak differences on 42 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747366!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05382
Make unit cell: 0.05105
Primitive unit cell refinement
UB fit with 8 obs out of 140 (total:140,skipped:0) (5.71%)
   UB - matrix:
       0.003149    0.001238   -0.000095   (  0.000561    0.000050    0.000246 )
      -0.002905    0.001046   -0.000078   (  0.000068    0.000006    0.000030 )
       0.000553    0.000702    0.001080   (  0.000067    0.000006    0.000029 )
   M - matrix:
       0.000025    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.215(15) 15.66(6)  24.3(3)       
      108(2)      92(2)    103.3(3) 
      V = 1822(16) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003125    0.000043   -0.001285   (  0.000309    0.000003    0.000014 )
       0.002056    0.000036   -0.001048   (  0.000402    0.000003    0.000018 )
       0.000091   -0.000538   -0.000169   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000003    0.000000    0.000001 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003125    0.000043   -0.001285   (  0.000309    0.000003    0.000014 )
       0.002056    0.000036   -0.001048   (  0.000402    0.000003    0.000018 )
       0.000091   -0.000538   -0.000169   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000035    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000000    0.000000    0.000001 )
UB fit with 16 obs out of 140 (total:140,skipped:0) (11.43%)
    unit cell:
       7.0(5)  46.51(8) 16(1)          
      90.8(9) 107(7)    86.8(10) 
      V = 4919(500) 
    unit cell:
       7(10)  46.6(8) 16(3)        
      91(4)  107(50)  86(14) 
      V = 4919(6000) 
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 1726747366!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
UM TTTSOLUTION  2:   2 8(sub) 17(all), aP(44, 0)   12.32   16.99   20.88  93.97 104.43 103.44 pr:   4078.64, r:    4078.64
Peak table: 87(sub) 87(all)
Best cell:    12 indexed, Niggli aP(44, 0):     7.77    12.93    21.21    96.72    90.71    99.77 prim:   2086.31, red:    2086.31
UM TTTSOLUTION  1:   3 9(sub) 18(all), aP(44, 0)    7.20    8.88   12.18  95.73 104.82  91.94 pr:    747.25, r:     747.25
UM TTTSOLUTION  2:   4 12(sub) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
UM TTTSOLUTION  3:   5 8(sub) 17(all), aP(44, 0)   12.32   16.99   20.88  93.97 104.43 103.44 pr:   4078.64, r:    4078.64
Peak table: 87(sub) 87(all)
Best cell:     9 indexed, Niggli aP(44, 0):     7.20     8.88    12.18    95.73   104.82    91.94 prim:    747.25, red:     747.25
UM TTTSOLUTION  1:   6 12(sub) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
Peak table: 87(sub) 87(all)
Best cell:    12 indexed, Niggli aP(44, 0):     7.77    12.93    21.21    96.72    90.71    99.77 prim:   2086.31, red:    2086.31
UM TTTSOLUTION  1:   7 12(sub) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
Peak table: 87(sub) 87(all)
Best cell:    12 indexed, Niggli aP(44, 0):     7.77    12.93    21.21    96.72    90.71    99.77 prim:   2086.31, red:    2086.31
UM TTTSOLUTION  1:   8 12(sub) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
Peak table: 87(sub) 87(all)
Best cell:    12 indexed, Niggli aP(44, 0):     7.77    12.93    21.21    96.72    90.71    99.77 prim:   2086.31, red:    2086.31
UM TTTSOLUTION  1:   9 12(sub) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
UM TTTSOLUTION  2:  10 14(sub) 16(all), mI(37, 2)   12.68    9.98   53.72  89.52  92.73  89.39 pr:   3396.83, r:    6793.66
Peak table: 87(sub) 87(all)
Best cell:    12 indexed, Niggli aP(44, 0):     7.77    12.93    21.21    96.72    90.71    99.77 prim:   2086.31, red:    2086.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 11(sub) 22(all), aP(44, 0)    5.26    8.96   11.55  95.15 100.90  91.20 pr:    531.91, r:     531.91
UM TTTSOLUTION  2:  12 11(sub) 21(all), aP(31, 0)    4.93    9.22   14.09  74.87  88.59  81.89 pr:    611.75, r:     611.75
UM TTTSOLUTION  3:  13 12(sub) 17(all), aP(44, 0)    7.77   12.93   21.21  96.72  90.71  99.77 pr:   2086.31, r:    2086.31
UM TTTSOLUTION  4:  14 14(sub) 16(all), mI(37, 2)   12.68    9.98   53.72  89.52  92.73  89.39 pr:   3396.83, r:    6793.66
Peak table: 87(sub) 87(all)
Best cell:    11 indexed, Niggli aP(44, 0):     5.26     8.96    11.55    95.15   100.90    91.20 prim:    531.91, red:     531.91
UM TTTSOLUTION  1:  15 18(sub) 24(all), aP(44, 0)   10.76   15.41   17.66 113.34  93.49  91.23 pr:   2679.96, r:    2679.96
UM TTTSOLUTION  2:  16 18(sub) 21(all), aP(31, 0)    9.99   10.63   13.47  75.23  85.76  76.56 pr:   1343.85, r:    1343.85
UM TTTSOLUTION  3:  17 14(sub) 16(all), mI(37, 2)   12.68    9.98   53.72  89.52  92.73  89.39 pr:   3396.83, r:    6793.66
Peak table: 87(sub) 87(all)
Best cell:    18 indexed, Niggli aP(44, 0):    10.76    15.41    17.66   113.34    93.49    91.23 prim:   2679.96, red:    2679.96
UM TTTSOLUTION  1:  18 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTTSOLUTION  1:  19 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTTSOLUTION  1:  20 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTTSOLUTION  1:  21 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTTSOLUTION  1:  23 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
UM TTTSOLUTION  1:  25 27(sub) 36(all), aP(31, 0)    5.53    9.37   15.54  85.24  85.80  89.11 pr:    800.26, r:     800.26
Peak table: 87(sub) 87(all)
Best cell:    27 indexed, Niggli aP(31, 0):     5.53     9.37    15.54    85.24    85.80    89.11 prim:    800.26, red:     800.26
Make subset: 0.00001
Make T-vectors: 0.00700
Make unit cell: 0.09325
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 11 obs out of 87 (total:87,skipped:0) (12.64%)
   UB - matrix:
       0.000940   -0.002414   -0.000539   (  0.000309    0.000003    0.000014 )
      -0.004277   -0.000766    0.000435   (  0.000402    0.000003    0.000018 )
      -0.001246    0.000903   -0.001470   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000003    0.000000    0.000001 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       5.5(4)  9.4(2) 15.54(18)       
      85(2)   86(2)   89(4)     
      V = 800(60) 
UB fit with 11 obs out of 87 (total:87,skipped:0) (12.64%)
   UB - matrix:
       0.000940   -0.002414   -0.000539   (  0.000309    0.000003    0.000014 )
      -0.004277   -0.000766    0.000435   (  0.000402    0.000003    0.000018 )
      -0.001246    0.000903   -0.001470   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000003    0.000000    0.000001 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       5.5(4)  9.4(2) 15.54(18)       
      85(2)   86(2)   89(4)     
      V = 800(60) 
UB fit with 11 obs out of 87 (total:87,skipped:0) (12.64%)
   UB - matrix:
       0.000940   -0.002414   -0.000539   (  0.000309    0.000003    0.000014 )
      -0.004277   -0.000766    0.000435   (  0.000402    0.000003    0.000018 )
      -0.001246    0.000903   -0.001470   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000003    0.000000    0.000001 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       5.5(4)  9.4(2) 15.54(18)       
      85(2)   86(2)   89(4)     
      V = 800(60) 
Primitive unit cell refinement
UB fit with 11 obs out of 87 (total:87,skipped:0) (12.64%)
   UB - matrix:
       0.000940   -0.002414   -0.000539   (  0.000309    0.000003    0.000014 )
      -0.004277   -0.000766    0.000435   (  0.000402    0.000003    0.000018 )
      -0.001246    0.000903   -0.001470   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000003    0.000000    0.000001 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       5.5(4)  9.4(2) 15.54(18)       
      85(2)   86(2)   89(4)     
      V = 800(60) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 11 obs out of 87 (total:87,skipped:0) (12.64%)
    unit cell:
       5.5(4)  9.4(2) 15.54(18)       
      85(2)   86(2)   89(4)     
      V = 800(60) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:46 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: 373 peaks in the peak location table
373 peak locations are merged to 96 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 96 unindexed peaks to the CrysAlis peak table (96 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
160 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 1726747366!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 160(sub) 160(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 160(sub) 160(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04012
Make unit cell: 0.03053
Primitive unit cell refinement
UB fit with 30 obs out of 160 (total:160,skipped:0) (18.75%)
   UB - matrix:
       0.000940   -0.002414   -0.000539   (  0.000309    0.000003    0.000014 )
      -0.004277   -0.000766    0.000435   (  0.000402    0.000003    0.000018 )
      -0.001246    0.000903   -0.001470   (  0.000039    0.000000    0.000002 )
   M - matrix:
       0.000023    0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.31(18)  9.52(10) 15.23(14)       
      85.0(8)   82(2)     90(2)     
      V = 758(30) 
   UB - matrix:
       0.000883   -0.002394   -0.000535   (  0.000099    0.000021    0.000017 )
      -0.004576   -0.000708    0.000503   (  0.000192    0.000040    0.000033 )
      -0.001069    0.000878   -0.001503   (  0.000063    0.000013    0.000011 )
   M - matrix:
       0.000023    0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    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 32 obs out of 160 (total:160,skipped:0) (20.00%)
    unit cell:
       5.31(18)  9.52(10) 15.23(14)       
      85.0(8)   82(2)     90(2)     
      V = 758(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 1726747367!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 10(sub) 18(all), aP(44, 0)   18.47   28.62   49.93  91.68 100.26  96.49 pr:  25773.76, r:   25773.76
UM TTTSOLUTION  2:   2 10(sub) 17(all), aP(44, 0)   13.56   35.41   36.37 113.52  99.60  92.05 pr:  15688.20, r:   15688.20
UM TTTSOLUTION  3:   3 12(sub) 16(all), aP(44, 0)    8.24   18.29   23.65 107.11  98.58 102.43 pr:   3237.65, r:    3237.65
Peak table: 96(sub) 96(all)
Best cell:    10 indexed, Niggli aP(44, 0):    18.47    28.62    49.93    91.68   100.26    96.49 prim:  25773.76, red:   25773.76
UM TTTSOLUTION  1:   4 13(sub) 23(all), aP(31, 0)    6.50   11.91   77.35  88.14  88.95  85.06 pr:   5961.91, r:    5961.91
UM TTTSOLUTION  2:   5 15(sub) 22(all), aP(44, 0)    6.44   24.30   70.32  96.27  91.11  92.31 pr:  10928.28, r:   10928.28
UM TTTSOLUTION  3:   6 12(sub) 18(all), oC(36, 4)    6.35   69.75   11.17  89.80  90.22  90.16 pr:   2472.67, r:    4945.35
UM TTTSOLUTION  4:   7 12(sub) 17(all), aP(31, 0)    8.22   14.11   65.64  87.59  89.26  82.60 pr:   7540.34, r:    7540.34
UM TTTSOLUTION  5:   8 16(sub) 17(all), aP(31, 0)   20.29   26.71   59.21  79.59  87.12  78.88 pr:  30956.87, r:   30956.87
Peak table: 96(sub) 96(all)
Best cell:    13 indexed, Niggli aP(31, 0):     6.50    11.91    77.35    88.14    88.95    85.06 prim:   5961.91, red:    5961.91
UM TTTSOLUTION  1:   9 17(sub) 31(all), aP(31, 0)    6.46   12.12   13.69  81.09  84.11  88.09 pr:   1053.82, r:    1053.82
UM TTTSOLUTION  2:  10 13(sub) 23(all), aP(31, 0)    6.43   11.96   37.88  84.59  88.55  87.64 pr:   2894.00, r:    2894.00
UM TTTSOLUTION  3:  11 15(sub) 22(all), aP(44, 0)    6.44   24.30   70.32  96.27  91.11  92.31 pr:  10928.28, r:   10928.28
UM TTTSOLUTION  4:  12 16(sub) 21(all), aP(31, 0)    6.58   12.18   74.29  88.07  89.16  84.84 pr:   5929.19, r:    5929.19
UM TTTSOLUTION  5:  13 12(sub) 18(all), oC(36, 4)    6.35   69.75   11.17  89.80  90.22  90.16 pr:   2472.67, r:    4945.35
UM TTTSOLUTION  6:  14 12(sub) 17(all), aP(31, 0)    8.22   14.11   65.64  87.59  89.26  82.60 pr:   7540.34, r:    7540.34
UM TTTSOLUTION  7:  15 16(sub) 17(all), aP(31, 0)   20.29   26.71   59.21  79.59  87.12  78.88 pr:  30956.87, r:   30956.87
Peak table: 96(sub) 96(all)
Best cell:    17 indexed, Niggli aP(31, 0):     6.46    12.12    13.69    81.09    84.11    88.09 prim:   1053.82, red:    1053.82
UM TTTSOLUTION  1:  16 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  17 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  18 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  19 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  20 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  21 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
UM TTTSOLUTION  7:  22 21(sub) 24(all), mP(35, 1)   15.07   10.70   22.21  90.21 106.54  90.92 pr:   3433.63, r:    3433.63
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTTSOLUTION  1:  23 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  24 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  25 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  26 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  27 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  28 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
UM TTTSOLUTION  7:  29 21(sub) 24(all), mP(35, 1)   15.07   10.70   22.21  90.21 106.54  90.92 pr:   3433.63, r:    3433.63
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTTSOLUTION  1:  30 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  31 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  32 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  33 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  34 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  35 19(sub) 26(all), aP(44, 0)    6.55   10.34   62.47  92.93  91.75 104.24 pr:   4090.91, r:    4090.91
UM TTTSOLUTION  7:  36 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTTSOLUTION  1:  37 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  38 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  39 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  40 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  41 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  42 19(sub) 26(all), aP(44, 0)    6.55   10.34   62.47  92.93  91.75 104.24 pr:   4090.91, r:    4090.91
UM TTTSOLUTION  7:  43 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  45 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  46 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  47 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  48 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  49 19(sub) 26(all), aP(44, 0)    6.55   10.34   62.47  92.93  91.75 104.24 pr:   4090.91, r:    4090.91
UM TTTSOLUTION  7:  50 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTTSOLUTION  1:  51 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  52 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  53 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  54 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  55 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  56 19(sub) 26(all), aP(44, 0)    6.55   10.34   62.47  92.93  91.75 104.24 pr:   4090.91, r:    4090.91
UM TTTSOLUTION  7:  57 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  58 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  59 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  60 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  61 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  62 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  63 19(sub) 26(all), aP(44, 0)    6.55   10.34   62.47  92.93  91.75 104.24 pr:   4090.91, r:    4090.91
UM TTTSOLUTION  7:  64 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTTSOLUTION  1:  65 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  66 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  67 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  68 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  69 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  6:  70 19(sub) 26(all), aP(44, 0)    6.55   10.34   62.47  92.93  91.75 104.24 pr:   4090.91, r:    4090.91
UM TTTSOLUTION  7:  71 21(sub) 25(all), aP(31, 0)    6.55   16.59   19.16  86.77  85.75  89.56 pr:   2072.92, r:    2072.92
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  73 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  74 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  75 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  76 20(sub) 31(all), aP(31, 0)    6.47   20.42   77.15  84.79  88.39  86.42 pr:  10122.88, r:   10122.88
UM TTTSOLUTION  6:  77 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  7:  78 21(sub) 29(all), aP(31, 0)   14.51   18.51   77.10  89.77  86.60  78.09 pr:  20226.99, r:   20226.99
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
UM TTTSOLUTION  1:  79 25(sub) 40(all), aP(31, 0)    5.54    5.59    9.96  79.02  83.45  71.09 pr:    286.39, r:     286.39
UM TTTSOLUTION  2:  80 26(sub) 42(all), aP(44, 0)    6.56    7.80   10.36 108.87 104.33  90.81 pr:    482.93, r:     482.93
UM TTTSOLUTION  3:  81 26(sub) 40(all), aP(44, 0)    6.62    8.21   10.44 110.45 103.18  94.09 pr:    511.06, r:     511.06
UM TTTSOLUTION  4:  82 24(sub) 32(all), aP(44, 0)    6.72   12.29   12.78  95.26  97.13  91.12 pr:   1042.27, r:    1042.27
UM TTTSOLUTION  5:  83 20(sub) 31(all), aP(31, 0)    6.47   20.42   77.15  84.79  88.39  86.42 pr:  10122.88, r:   10122.88
UM TTTSOLUTION  6:  84 24(sub) 30(all), aP(31, 0)   10.51   11.34   12.76  77.24  71.32  65.45 pr:   1302.84, r:    1302.84
UM TTTSOLUTION  7:  85 21(sub) 29(all), aP(31, 0)   14.51   18.51   77.10  89.77  86.60  78.09 pr:  20226.99, r:   20226.99
Peak table: 96(sub) 96(all)
Best cell:    25 indexed, Niggli aP(31, 0):     5.54     5.59     9.96    79.02    83.45    71.09 prim:    286.39, red:     286.39
Make subset: 0.00001
Make T-vectors: 0.00648
Make unit cell: 0.15665
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 96 (total:96,skipped:0) (12.50%)
   UB - matrix:
       0.000149   -0.001340   -0.002282   (  0.000099    0.000021    0.000017 )
       0.003922    0.001330   -0.000740   (  0.000192    0.000040    0.000033 )
       0.002751   -0.004422    0.000926   (  0.000063    0.000013    0.000011 )
   M - matrix:
       0.000023    0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.54(19)  5.59(8)  9.96(8)       
      79.0(10)  83(1)    71(2)    
      V = 286(12) 
UB fit with 12 obs out of 96 (total:96,skipped:0) (12.50%)
   UB - matrix:
       0.000149   -0.001340   -0.002282   (  0.000099    0.000021    0.000017 )
       0.003922    0.001330   -0.000740   (  0.000192    0.000040    0.000033 )
       0.002751   -0.004422    0.000926   (  0.000063    0.000013    0.000011 )
   M - matrix:
       0.000023    0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.54(19)  5.59(8)  9.96(8)       
      79.0(10)  83(1)    71(2)    
      V = 286(12) 
UB fit with 12 obs out of 96 (total:96,skipped:0) (12.50%)
   UB - matrix:
       0.000149   -0.001340   -0.002282   (  0.000099    0.000021    0.000017 )
       0.003922    0.001330   -0.000740   (  0.000192    0.000040    0.000033 )
       0.002751   -0.004422    0.000926   (  0.000063    0.000013    0.000011 )
   M - matrix:
       0.000023    0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.54(19)  5.59(8)  9.96(8)       
      79.0(10)  83(1)    71(2)    
      V = 286(12) 
Primitive unit cell refinement
UB fit with 12 obs out of 96 (total:96,skipped:0) (12.50%)
   UB - matrix:
       0.000149   -0.001340   -0.002282   (  0.000099    0.000021    0.000017 )
       0.003922    0.001330   -0.000740   (  0.000192    0.000040    0.000033 )
       0.002751   -0.004422    0.000926   (  0.000063    0.000013    0.000011 )
   M - matrix:
       0.000023    0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.54(19)  5.59(8)  9.96(8)       
      79.0(10)  83(1)    71(2)    
      V = 286(12) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 12 obs out of 96 (total:96,skipped:0) (12.50%)
    unit cell:
       5.54(19)  5.59(8)  9.96(8)       
      79.0(10)  83(1)    71(2)    
      V = 286(12) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:47 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: 382 peaks in the peak location table
382 peak locations are merged to 99 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 99 unindexed peaks to the CrysAlis peak table (99 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
174 peak differences on 46 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747367!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 174(sub) 174(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 174(sub) 174(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05809
Make unit cell: 0.04205
Primitive unit cell refinement
UB fit with 22 obs out of 174 (total:174,skipped:0) (12.64%)
   UB - matrix:
       0.000149   -0.001340   -0.002282   (  0.000099    0.000021    0.000017 )
       0.003922    0.001330   -0.000740   (  0.000192    0.000040    0.000033 )
       0.002751   -0.004422    0.000926   (  0.000063    0.000013    0.000011 )
   M - matrix:
       0.000024   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000026   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.28(13)  5.09(6)  9.67(7)       
      84.7(7)   90(1)    78(1)    
      V = 253(7) 
   UB - matrix:
      -0.000265   -0.001590   -0.002367   (  0.000049    0.000029    0.000014 )
       0.004147    0.001450   -0.000648   (  0.000128    0.000076    0.000036 )
       0.002521   -0.004580    0.000883   (  0.000061    0.000037    0.000017 )
   M - matrix:
       0.000024   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000026   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 174 (total:174,skipped:0) (13.79%)
    unit cell:
       5.28(13)  5.09(6)  9.67(7)       
      84.7(7)   90(1)    78(1)    
      V = 253(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747367!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 25(all), aP(31, 0)    6.42   32.68   39.18  65.78  86.10  86.82 pr:   7482.12, r:    7482.12
UM TTTSOLUTION  2:   2 17(sub) 23(all), aP(31, 0)    6.44   39.31   41.71  70.94  86.76  85.33 pr:   9947.82, r:    9947.82
UM TTTSOLUTION  3:   3 12(sub) 23(all), aP(44, 0)    6.43   39.40   76.42 100.14  91.67  93.55 pr:  18995.68, r:   18995.68
UM TTTSOLUTION  4:   4 12(sub) 18(all), aP(44, 0)    6.43   21.96   37.29 102.97  91.80  94.60 pr:   5111.37, r:    5111.37
UM TTTSOLUTION  5:   5 12(sub) 17(all), mC(37, 2)   76.96    6.41   17.32  90.26  92.86  89.74 pr:   4265.17, r:    8530.34
Peak table: 99(sub) 99(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.42    32.68    39.18    65.78    86.10    86.82 prim:   7482.12, red:    7482.12
UM TTTSOLUTION  1:   6 16(sub) 25(all), aP(31, 0)    6.42   32.68   39.18  65.78  86.10  86.82 pr:   7482.12, r:    7482.12
UM TTTSOLUTION  2:   7 14(sub) 19(all), aP(31, 0)    9.54   12.50   34.11  88.08  83.02  71.59 pr:   3830.00, r:    3830.00
UM TTTSOLUTION  3:   8 18(sub) 18(all), mC(27, 2)   77.57    6.47   82.85  90.19 112.16  89.48 pr:  19260.09, r:   38520.18
UM TTTSOLUTION  4:   9 19(sub) 17(all), mI(27, 2)   44.88    6.54   66.68  90.68  94.51  90.14 pr:   9758.74, r:   19517.48
Peak table: 99(sub) 99(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.42    32.68    39.18    65.78    86.10    86.82 prim:   7482.12, red:    7482.12
UM TTTSOLUTION  1:  10 16(sub) 25(all), aP(31, 0)    6.42   32.68   39.18  65.78  86.10  86.82 pr:   7482.12, r:    7482.12
UM TTTSOLUTION  2:  11 14(sub) 19(all), aP(31, 0)    9.54   12.50   34.11  88.08  83.02  71.59 pr:   3830.00, r:    3830.00
UM TTTSOLUTION  3:  12 18(sub) 18(all), mC(27, 2)   77.57    6.47   82.85  90.19 112.16  89.48 pr:  19260.09, r:   38520.18
UM TTTSOLUTION  4:  13 19(sub) 17(all), mI(27, 2)   44.88    6.54   66.68  90.68  94.51  90.14 pr:   9758.74, r:   19517.48
Peak table: 99(sub) 99(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.42    32.68    39.18    65.78    86.10    86.82 prim:   7482.12, red:    7482.12
UM TTTSOLUTION  1:  14 16(sub) 25(all), aP(31, 0)    6.42   32.68   39.18  65.78  86.10  86.82 pr:   7482.12, r:    7482.12
UM TTTSOLUTION  2:  15 14(sub) 19(all), aP(31, 0)    9.54   12.50   34.11  88.08  83.02  71.59 pr:   3830.00, r:    3830.00
UM TTTSOLUTION  3:  16 18(sub) 18(all), mC(27, 2)   77.57    6.47   82.85  90.19 112.16  89.48 pr:  19260.09, r:   38520.18
UM TTTSOLUTION  4:  17 19(sub) 17(all), mI(27, 2)   44.88    6.54   66.68  90.68  94.51  90.14 pr:   9758.74, r:   19517.48
Peak table: 99(sub) 99(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.42    32.68    39.18    65.78    86.10    86.82 prim:   7482.12, red:    7482.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 16(sub) 25(all), aP(31, 0)    6.42   32.68   39.18  65.78  86.10  86.82 pr:   7482.12, r:    7482.12
UM TTTSOLUTION  2:  19 14(sub) 19(all), aP(31, 0)    9.54   12.50   34.11  88.08  83.02  71.59 pr:   3830.00, r:    3830.00
UM TTTSOLUTION  3:  20 18(sub) 18(all), mC(27, 2)   77.57    6.47   82.85  90.19 112.16  89.48 pr:  19260.09, r:   38520.18
UM TTTSOLUTION  4:  21 19(sub) 17(all), mI(27, 2)   44.88    6.54   66.68  90.68  94.51  90.14 pr:   9758.74, r:   19517.48
UM TTTSOLUTION  5:  22 14(sub) 15(all), mC(27, 2)   77.87    6.50  118.02  90.84 107.79  89.14 pr:  28442.89, r:   56885.78
UM TTTSOLUTION  6:  23 13(sub) 15(all), aP(44, 0)   11.84   14.60   16.53 109.53 106.25  94.33 pr:   2540.89, r:    2540.89
Peak table: 99(sub) 99(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.42    32.68    39.18    65.78    86.10    86.82 prim:   7482.12, red:    7482.12
UM TTTSOLUTION  1:  24 16(sub) 25(all), aP(31, 0)    6.42   32.68   39.18  65.78  86.10  86.82 pr:   7482.12, r:    7482.12
UM TTTSOLUTION  2:  25 14(sub) 19(all), aP(31, 0)    9.54   12.50   34.11  88.08  83.02  71.59 pr:   3830.00, r:    3830.00
UM TTTSOLUTION  3:  26 18(sub) 18(all), mC(27, 2)   77.57    6.47   82.85  90.19 112.16  89.48 pr:  19260.09, r:   38520.18
UM TTTSOLUTION  4:  27 19(sub) 17(all), mI(27, 2)   44.88    6.54   66.68  90.68  94.51  90.14 pr:   9758.74, r:   19517.48
UM TTTSOLUTION  5:  28 14(sub) 15(all), mC(27, 2)   77.87    6.50  118.02  90.84 107.79  89.14 pr:  28442.89, r:   56885.78
UM TTTSOLUTION  6:  29 13(sub) 15(all), aP(44, 0)   11.84   14.60   16.53 109.53 106.25  94.33 pr:   2540.89, r:    2540.89
Peak table: 99(sub) 99(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.42    32.68    39.18    65.78    86.10    86.82 prim:   7482.12, red:    7482.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 31(sub) 45(all), aP(31, 0)    6.50    7.77   10.40  69.91  75.94  88.12 pr:    477.72, r:     477.72
UM TTTSOLUTION  2:  31 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  3:  32 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  4:  33 28(sub) 40(all), aP(31, 0)    6.45    7.34   19.33  87.37  84.67  85.28 pr:    907.77, r:     907.77
UM TTTSOLUTION  5:  34 30(sub) 38(all), aP(44, 0)   10.84   14.34   14.87 101.53 108.67 111.45 pr:   1901.50, r:    1901.50
Peak table: 99(sub) 99(all)
Best cell:    31 indexed, Niggli aP(31, 0):     6.50     7.77    10.40    69.91    75.94    88.12 prim:    477.72, red:     477.72
UM TTTSOLUTION  1:  35 31(sub) 45(all), aP(31, 0)    6.50    7.77   10.40  69.91  75.94  88.12 pr:    477.72, r:     477.72
UM TTTSOLUTION  2:  36 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  3:  37 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  4:  38 28(sub) 40(all), aP(31, 0)    6.45    7.34   19.33  87.37  84.67  85.28 pr:    907.77, r:     907.77
UM TTTSOLUTION  5:  39 30(sub) 38(all), aP(44, 0)   10.84   14.34   14.87 101.53 108.67 111.45 pr:   1901.50, r:    1901.50
Peak table: 99(sub) 99(all)
Best cell:    31 indexed, Niggli aP(31, 0):     6.50     7.77    10.40    69.91    75.94    88.12 prim:    477.72, red:     477.72
UM TTTSOLUTION  1:  40 31(sub) 45(all), aP(31, 0)    6.50    7.77   10.40  69.91  75.94  88.12 pr:    477.72, r:     477.72
UM TTTSOLUTION  2:  41 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  3:  42 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  4:  43 28(sub) 40(all), aP(31, 0)    6.45    7.34   19.33  87.37  84.67  85.28 pr:    907.77, r:     907.77
UM TTTSOLUTION  5:  44 30(sub) 38(all), aP(44, 0)   10.84   14.34   14.87 101.53 108.67 111.45 pr:   1901.50, r:    1901.50
Peak table: 99(sub) 99(all)
Best cell:    31 indexed, Niggli aP(31, 0):     6.50     7.77    10.40    69.91    75.94    88.12 prim:    477.72, red:     477.72
UM TTTSOLUTION  1:  45 31(sub) 45(all), aP(31, 0)    6.50    7.77   10.40  69.91  75.94  88.12 pr:    477.72, r:     477.72
UM TTTSOLUTION  2:  46 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  3:  47 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  4:  48 28(sub) 40(all), aP(31, 0)    6.45    7.34   19.33  87.37  84.67  85.28 pr:    907.77, r:     907.77
UM TTTSOLUTION  5:  49 30(sub) 38(all), aP(44, 0)   10.84   14.34   14.87 101.53 108.67 111.45 pr:   1901.50, r:    1901.50
Peak table: 99(sub) 99(all)
Best cell:    31 indexed, Niggli aP(31, 0):     6.50     7.77    10.40    69.91    75.94    88.12 prim:    477.72, red:     477.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 31(sub) 45(all), aP(31, 0)    6.50    7.77   10.40  69.91  75.94  88.12 pr:    477.72, r:     477.72
UM TTTSOLUTION  2:  51 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  3:  52 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  4:  53 28(sub) 40(all), aP(31, 0)    6.45    7.34   19.33  87.37  84.67  85.28 pr:    907.77, r:     907.77
UM TTTSOLUTION  5:  54 30(sub) 38(all), aP(44, 0)   10.84   14.34   14.87 101.53 108.67 111.45 pr:   1901.50, r:    1901.50
Peak table: 99(sub) 99(all)
Best cell:    31 indexed, Niggli aP(31, 0):     6.50     7.77    10.40    69.91    75.94    88.12 prim:    477.72, red:     477.72
UM TTTSOLUTION  1:  55 31(sub) 45(all), aP(31, 0)    6.50    7.77   10.40  69.91  75.94  88.12 pr:    477.72, r:     477.72
UM TTTSOLUTION  2:  56 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  3:  57 29(sub) 41(all), aP(31, 0)    6.48    9.29   10.49  72.54  76.14  89.90 pr:    582.77, r:     582.77
UM TTTSOLUTION  4:  58 28(sub) 40(all), aP(31, 0)    6.45    7.34   19.33  87.37  84.67  85.28 pr:    907.77, r:     907.77
UM TTTSOLUTION  5:  59 30(sub) 38(all), aP(44, 0)   10.84   14.34   14.87 101.53 108.67 111.45 pr:   1901.50, r:    1901.50
Peak table: 99(sub) 99(all)
Best cell:    31 indexed, Niggli aP(31, 0):     6.50     7.77    10.40    69.91    75.94    88.12 prim:    477.72, red:     477.72
Make subset: 0.00001
Make T-vectors: 0.00641
Make unit cell: 0.12131
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 99 (total:99,skipped:0) (13.13%)
   UB - matrix:
      -0.001819   -0.002198    0.002395   (  0.000049    0.000029    0.000014 )
      -0.001694    0.002623    0.000665   (  0.000128    0.000076    0.000036 )
      -0.003121   -0.000389   -0.000921   (  0.000061    0.000037    0.000017 )
   M - matrix:
       0.000024   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000026   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(11)  7.77(17) 10.40(15)       
      70(2)     76(1)     88(2)     
      V = 478(14) 
UB fit with 13 obs out of 99 (total:99,skipped:0) (13.13%)
   UB - matrix:
      -0.001819   -0.002198    0.002395   (  0.000049    0.000029    0.000014 )
      -0.001694    0.002623    0.000665   (  0.000128    0.000076    0.000036 )
      -0.003121   -0.000389   -0.000921   (  0.000061    0.000037    0.000017 )
   M - matrix:
       0.000024   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000026   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(11)  7.77(17) 10.40(15)       
      70(2)     76(1)     88(2)     
      V = 478(14) 
UB fit with 13 obs out of 99 (total:99,skipped:0) (13.13%)
   UB - matrix:
      -0.001819   -0.002198    0.002395   (  0.000049    0.000029    0.000014 )
      -0.001694    0.002623    0.000665   (  0.000128    0.000076    0.000036 )
      -0.003121   -0.000389   -0.000921   (  0.000061    0.000037    0.000017 )
   M - matrix:
       0.000024   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000026   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(11)  7.77(17) 10.40(15)       
      70(2)     76(1)     88(2)     
      V = 478(14) 
Primitive unit cell refinement
UB fit with 13 obs out of 99 (total:99,skipped:0) (13.13%)
   UB - matrix:
      -0.001819   -0.002198    0.002395   (  0.000049    0.000029    0.000014 )
      -0.001694    0.002623    0.000665   (  0.000128    0.000076    0.000036 )
      -0.003121   -0.000389   -0.000921   (  0.000061    0.000037    0.000017 )
   M - matrix:
       0.000024   -0.000005    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000026   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(11)  7.77(17) 10.40(15)       
      70(2)     76(1)     88(2)     
      V = 478(14) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 99 (total:99,skipped:0) (13.13%)
    unit cell:
       6.50(11)  7.77(17) 10.40(15)       
      70(2)     76(1)     88(2)     
      V = 478(14) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:47 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: 400 peaks in the peak location table
400 peak locations are merged to 104 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 104 unindexed peaks to the CrysAlis peak table (104 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
182 peak differences on 48 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747367!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 182(sub) 182(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06147
Make unit cell: 0.05815
Primitive unit cell refinement
UB fit with 28 obs out of 182 (total:182,skipped:0) (15.38%)
   UB - matrix:
      -0.001819   -0.002198    0.002395   (  0.000049    0.000029    0.000014 )
      -0.001694    0.002623    0.000665   (  0.000128    0.000076    0.000036 )
      -0.003121   -0.000389   -0.000921   (  0.000061    0.000037    0.000017 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(4)  7.90(15) 10.56(7)       
      71(1)    76.1(5)   91.4(9)  
      V = 497(12) 
   UB - matrix:
      -0.001841   -0.002182    0.002370   (  0.000002    0.000023    0.000007 )
      -0.001681    0.002527    0.000644   (  0.000008    0.000079    0.000023 )
      -0.003101   -0.000564   -0.000878   (  0.000002    0.000024    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    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 32 obs out of 182 (total:182,skipped:0) (17.58%)
    unit cell:
       6.54(4)  7.90(15) 10.56(7)       
      71(1)    76.1(5)   91.4(9)  
      V = 497(12) 
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 1726747368!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 104(sub) 104(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 104(sub) 104(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:   2 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTTSOLUTION  1:   3 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:   4 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  3:   5 13(sub) 20(all), aP(31, 0)    6.96   20.31   52.39  88.48  86.24  86.52 pr:   7370.92, r:    7370.92
UM TTTSOLUTION  4:   6 13(sub) 20(all), aP(31, 0)   21.16   48.79   78.81  75.96  85.79  80.75 pr:  77850.31, r:   77850.31
UM TTTSOLUTION  5:   7 18(sub) 18(all), aP(44, 0)    6.66   20.43   48.78  93.37  92.09  94.03 pr:   6604.60, r:    6604.60
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTTSOLUTION  1:   8 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:   9 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  10 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  11 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  12 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  13 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
UM TTTSOLUTION  7:  14 13(sub) 20(all), aP(31, 0)    6.96   20.31   52.39  88.48  86.24  86.52 pr:   7370.92, r:    7370.92
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTTSOLUTION  1:  15 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  16 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  17 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  18 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  19 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  20 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  21 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  23 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  24 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  25 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  26 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  27 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  28 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTTSOLUTION  1:  29 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  30 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  31 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  32 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  33 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  34 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  35 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  37 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  38 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  39 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  40 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  41 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  42 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTTSOLUTION  1:  43 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  44 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  45 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  46 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  47 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  48 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  49 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  51 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  52 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  53 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  54 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  55 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  56 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
UM TTTSOLUTION  1:  57 13(sub) 30(all), aP(31, 0)   15.01   19.35   20.95  75.88  70.33  85.81 pr:   5554.97, r:    5554.97
UM TTTSOLUTION  2:  58 13(sub) 27(all), aP(31, 0)    6.48    7.06   10.34  83.99  74.69  84.42 pr:    452.37, r:     452.37
UM TTTSOLUTION  3:  59 15(sub) 26(all), mC(30, 2)   10.57   94.45    6.46  90.57 105.05  89.58 pr:   3114.75, r:    6229.50
UM TTTSOLUTION  4:  60 13(sub) 26(all), aP(31, 0)    5.77    6.51   10.49  76.11  85.57  81.91 pr:    378.43, r:     378.43
UM TTTSOLUTION  5:  61 13(sub) 26(all), aP(44, 0)    7.19   10.06   19.96  96.95  93.53 106.09 pr:   1369.18, r:    1369.18
UM TTTSOLUTION  6:  62 14(sub) 25(all), aP(44, 0)    6.46   20.46   47.81  95.37  91.95  93.26 pr:   6280.41, r:    6280.41
UM TTTSOLUTION  7:  63 16(sub) 25(all), aP(31, 0)   14.56   18.63   48.24  79.21  85.66  78.22 pr:  12568.51, r:   12568.51
Peak table: 104(sub) 104(all)
Best cell:    13 indexed, Niggli aP(31, 0):    15.01    19.35    20.95    75.88    70.33    85.81 prim:   5554.97, red:    5554.97
Make subset: 0.00001
Make T-vectors: 0.01140
Make unit cell: 0.10399
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 104 (total:104,skipped:0) (12.50%)
   UB - matrix:
       0.001085    0.000610   -0.001180   (  0.000002    0.000023    0.000007 )
      -0.001396    0.000580   -0.000313   (  0.000008    0.000079    0.000023 )
       0.000165    0.001040    0.000472   (  0.000002    0.000024    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.0(4) 19.3(4) 20.9(4)       
      76(2)   70(2)   86(3)   
      V = 5555(150) 
UB fit with 13 obs out of 104 (total:104,skipped:0) (12.50%)
   UB - matrix:
       0.001085    0.000610   -0.001180   (  0.000002    0.000023    0.000007 )
      -0.001396    0.000580   -0.000313   (  0.000008    0.000079    0.000023 )
       0.000165    0.001040    0.000472   (  0.000002    0.000024    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.0(4) 19.3(4) 20.9(4)       
      76(2)   70(2)   86(3)   
      V = 5555(150) 
UB fit with 13 obs out of 104 (total:104,skipped:0) (12.50%)
   UB - matrix:
       0.001085    0.000610   -0.001180   (  0.000002    0.000023    0.000007 )
      -0.001396    0.000580   -0.000313   (  0.000008    0.000079    0.000023 )
       0.000165    0.001040    0.000472   (  0.000002    0.000024    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.0(4) 19.3(4) 20.9(4)       
      76(2)   70(2)   86(3)   
      V = 5555(150) 
Primitive unit cell refinement
UB fit with 13 obs out of 104 (total:104,skipped:0) (12.50%)
   UB - matrix:
       0.001085    0.000610   -0.001180   (  0.000002    0.000023    0.000007 )
      -0.001396    0.000580   -0.000313   (  0.000008    0.000079    0.000023 )
       0.000165    0.001040    0.000472   (  0.000002    0.000024    0.000007 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.0(4) 19.3(4) 20.9(4)       
      76(2)   70(2)   86(3)   
      V = 5555(150) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 104 (total:104,skipped:0) (12.50%)
    unit cell:
      15.0(4) 19.3(4) 20.9(4)       
      76(2)   70(2)   86(3)   
      V = 5555(150) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:48 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:48 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: 423 peaks in the peak location table
423 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 14:02:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
224 peak differences on 49 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747368!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06766
Make unit cell: 0.06644
Primitive unit cell refinement
UB fit with 22 obs out of 224 (total:224,skipped:0) (9.82%)
   UB - matrix:
       0.001079    0.000613   -0.001181   (  0.000062    0.000004    0.000015 )
      -0.001440    0.000581   -0.000301   (  0.000075    0.000005    0.000019 )
       0.000180    0.001037    0.000463   (  0.000039    0.000003    0.000010 )
   M - matrix:
       0.000003    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.7(5) 19.4(2) 21.0(4)       
      75(1)   71(2)   85(2)   
      V = 5472(200) 
   UB - matrix:
       0.001065    0.000614   -0.001179   (  0.000059    0.000004    0.000015 )
      -0.001461    0.000582   -0.000297   (  0.000073    0.000005    0.000018 )
       0.000159    0.001038    0.000467   (  0.000040    0.000003    0.000010 )
   M - matrix:
       0.000003   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 224 (total:224,skipped:0) (10.27%)
    unit cell:
      14.6(5) 19.4(2) 21.0(3)       
      75(1)   71(2)   85(2)   
      V = 5444(200) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747368!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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) 16(all), mP(35, 1)   19.87    2.32   24.00  89.18 108.86  90.92 pr:   1047.10, r:    1047.10
Peak table: 113(sub) 113(all)
Best cell:     6 indexed, Niggli mP(35, 1):    19.87     2.32    24.00    89.18   108.86    90.92 prim:   1047.10, red:    1047.10
UM TTTSOLUTION  1:   2 11(sub) 16(all), mC(29, 2)    3.83   27.74   26.46  89.45  92.85  89.78 pr:   1404.49, r:    2808.98
Peak table: 113(sub) 113(all)
Best cell:    11 indexed, Niggli mC(29, 2):     3.83    27.74    26.46    89.45    92.85    89.78 prim:   1404.49, red:    2808.98
UM TTTSOLUTION  1:   3 13(sub) 25(all), aP(31, 0)   10.00   12.54   13.40  78.73  89.74  80.19 pr:   1623.89, r:    1623.89
UM TTTSOLUTION  2:   4 13(sub) 22(all), aP(44, 0)   18.50   23.01   32.88  97.56  97.24 112.82 pr:  12542.18, r:   12542.18
UM TTTSOLUTION  3:   5 10(sub) 20(all), aP(31, 0)   14.02   14.35   16.50  65.44  73.10  84.16 pr:   2888.74, r:    2888.74
UM TTTSOLUTION  4:   6 11(sub) 19(all), aP(31, 0)   13.09   17.80   22.30  82.57  76.52  68.59 pr:   4696.42, r:    4696.42
UM TTTSOLUTION  5:   7 11(sub) 16(all), mC(29, 2)    3.83   27.74   26.46  89.45  92.85  89.78 pr:   1404.49, r:    2808.98
Peak table: 113(sub) 113(all)
Best cell:    13 indexed, Niggli aP(31, 0):    10.00    12.54    13.40    78.73    89.74    80.19 prim:   1623.89, red:    1623.89
UM TTTSOLUTION  1:   8 13(sub) 25(all), aP(31, 0)   10.00   12.54   13.40  78.73  89.74  80.19 pr:   1623.89, r:    1623.89
UM TTTSOLUTION  2:   9 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  3:  10 17(sub) 24(all), aP(44, 0)   11.32   14.09   17.25 107.60  97.60  97.96 pr:   2553.89, r:    2553.89
UM TTTSOLUTION  4:  11 13(sub) 22(all), aP(44, 0)   18.50   23.01   32.88  97.56  97.24 112.82 pr:  12542.18, r:   12542.18
Peak table: 113(sub) 113(all)
Best cell:    13 indexed, Niggli aP(31, 0):    10.00    12.54    13.40    78.73    89.74    80.19 prim:   1623.89, red:    1623.89
UM TTTSOLUTION  1:  12 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  13 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  3:  14 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  4:  15 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  5:  16 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  6:  17 17(sub) 24(all), aP(44, 0)   11.32   14.09   17.25 107.60  97.60  97.96 pr:   2553.89, r:    2553.89
UM TTTSOLUTION  7:  18 15(sub) 23(all), aP(44, 0)    8.34   13.51   17.54 103.81  97.51 104.46 pr:   1819.55, r:    1819.55
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTTSOLUTION  1:  19 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  20 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  3:  21 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  4:  22 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  5:  23 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  6:  24 17(sub) 24(all), aP(44, 0)   11.32   14.09   17.25 107.60  97.60  97.96 pr:   2553.89, r:    2553.89
UM TTTSOLUTION  7:  25 15(sub) 23(all), aP(44, 0)    8.34   13.51   17.54 103.81  97.51 104.46 pr:   1819.55, r:    1819.55
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTTSOLUTION  1:  26 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  27 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  3:  28 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  4:  29 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  5:  30 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  6:  31 17(sub) 24(all), aP(44, 0)   11.32   14.09   17.25 107.60  97.60  97.96 pr:   2553.89, r:    2553.89
UM TTTSOLUTION  7:  32 15(sub) 23(all), aP(44, 0)    8.34   13.51   17.54 103.81  97.51 104.46 pr:   1819.55, r:    1819.55
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTTSOLUTION  1:  33 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  34 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  3:  35 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  4:  36 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  5:  37 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  6:  38 17(sub) 24(all), aP(44, 0)   11.32   14.09   17.25 107.60  97.60  97.96 pr:   2553.89, r:    2553.89
UM TTTSOLUTION  7:  39 15(sub) 23(all), aP(44, 0)    8.34   13.51   17.54 103.81  97.51 104.46 pr:   1819.55, r:    1819.55
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  41 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  3:  42 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  4:  43 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  5:  44 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  6:  45 17(sub) 24(all), aP(44, 0)   11.32   14.09   17.25 107.60  97.60  97.96 pr:   2553.89, r:    2553.89
UM TTTSOLUTION  7:  46 15(sub) 23(all), aP(44, 0)    8.34   13.51   17.54 103.81  97.51 104.46 pr:   1819.55, r:    1819.55
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTTSOLUTION  1:  47 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  48 21(sub) 30(all), aP(31, 0)    6.43   11.96   19.10  88.61  84.83  76.50 pr:   1424.02, r:    1424.02
UM TTTSOLUTION  3:  49 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  4:  50 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  5:  51 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  6:  52 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  7:  53 18(sub) 25(all), aP(44, 0)    6.74   14.94   21.26 100.12  96.82  99.55 pr:   2055.47, r:    2055.47
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  55 21(sub) 30(all), aP(31, 0)    6.43   11.96   19.10  88.61  84.83  76.50 pr:   1424.02, r:    1424.02
UM TTTSOLUTION  3:  56 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  4:  57 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  5:  58 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  6:  59 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  7:  60 18(sub) 25(all), aP(44, 0)    6.74   14.94   21.26 100.12  96.82  99.55 pr:   2055.47, r:    2055.47
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTTSOLUTION  1:  61 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  62 19(sub) 30(all), mC(29, 2)    6.54   23.64   18.67  90.52  95.16  89.71 pr:   1437.04, r:    2874.08
UM TTTSOLUTION  3:  63 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  4:  64 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  5:  65 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  6:  66 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  7:  67 14(sub) 25(all), aP(44, 0)    6.10    6.50   17.35  97.28  94.22  97.51 pr:    674.36, r:     674.36
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  68 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  69 19(sub) 30(all), mC(29, 2)    6.54   23.64   18.67  90.52  95.16  89.71 pr:   1437.04, r:    2874.08
UM TTTSOLUTION  3:  70 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  4:  71 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  5:  72 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  6:  73 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  7:  74 14(sub) 25(all), aP(44, 0)    6.10    6.50   17.35  97.28  94.22  97.51 pr:    674.36, r:     674.36
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
UM TTTSOLUTION  1:  75 16(sub) 29(all), aP(31, 0)    5.74    6.50   10.50  76.36  86.42  82.21 pr:    377.32, r:     377.32
UM TTTSOLUTION  2:  76 19(sub) 30(all), mC(29, 2)    6.54   23.64   18.67  90.52  95.16  89.71 pr:   1437.04, r:    2874.08
UM TTTSOLUTION  3:  77 16(sub) 29(all), aP(31, 0)    6.48    6.71   10.42  84.39  75.29  82.72 pr:    433.78, r:     433.78
UM TTTSOLUTION  4:  78 15(sub) 28(all), aP(31, 0)    6.42   10.53   47.46  83.71  89.46  75.36 pr:   3086.50, r:    3086.50
UM TTTSOLUTION  5:  79 20(sub) 27(all), mC(30, 2)   10.50  127.86    6.46  90.80 103.73  89.80 pr:   4213.49, r:    8426.99
UM TTTSOLUTION  6:  80 16(sub) 26(all), aP(44, 0)   11.42   13.99   17.19 107.06  95.84  99.13 pr:   2560.38, r:    2560.38
UM TTTSOLUTION  7:  81 14(sub) 25(all), aP(44, 0)    6.10    6.50   17.35  97.28  94.22  97.51 pr:    674.36, r:     674.36
Peak table: 113(sub) 113(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.74     6.50    10.50    76.36    86.42    82.21 prim:    377.32, red:     377.32
Make subset: 0.00001
Make T-vectors: 0.00842
Make unit cell: 0.15962
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
   UB - matrix:
       0.003014   -0.001842    0.001660   (  0.000059    0.000004    0.000015 )
      -0.003158   -0.001702    0.001476   (  0.000073    0.000005    0.000018 )
       0.000649   -0.003123   -0.001058   (  0.000040    0.000003    0.000010 )
   M - matrix:
       0.000003   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.74(7)  6.50(3) 10.50(8)       
      76.4(5)  86.4(8)  82.2(6)  
      V = 377(6) 
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
   UB - matrix:
       0.003014   -0.001842    0.001660   (  0.000059    0.000004    0.000015 )
      -0.003158   -0.001702    0.001476   (  0.000073    0.000005    0.000018 )
       0.000649   -0.003123   -0.001058   (  0.000040    0.000003    0.000010 )
   M - matrix:
       0.000003   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.74(7)  6.50(3) 10.50(8)       
      76.4(5)  86.4(8)  82.2(6)  
      V = 377(6) 
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
   UB - matrix:
       0.003014   -0.001842    0.001660   (  0.000059    0.000004    0.000015 )
      -0.003158   -0.001702    0.001476   (  0.000073    0.000005    0.000018 )
       0.000649   -0.003123   -0.001058   (  0.000040    0.000003    0.000010 )
   M - matrix:
       0.000003   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.74(7)  6.50(3) 10.50(8)       
      76.4(5)  86.4(8)  82.2(6)  
      V = 377(6) 
Primitive unit cell refinement
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
   UB - matrix:
       0.003014   -0.001842    0.001660   (  0.000059    0.000004    0.000015 )
      -0.003158   -0.001702    0.001476   (  0.000073    0.000005    0.000018 )
       0.000649   -0.003123   -0.001058   (  0.000040    0.000003    0.000010 )
   M - matrix:
       0.000003   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.74(7)  6.50(3) 10.50(8)       
      76.4(5)  86.4(8)  82.2(6)  
      V = 377(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
    unit cell:
       5.74(7)  6.50(3) 10.50(8)       
      76.4(5)  86.4(8)  82.2(6)  
      V = 377(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:48 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:48 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: 464 peaks in the peak location table
464 peak locations are merged to 122 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 122 unindexed peaks to the CrysAlis peak table (122 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
248 peak differences on 53 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747369!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 248(sub) 248(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07336
Make unit cell: 0.04615
Primitive unit cell refinement
UB fit with 41 obs out of 248 (total:248,skipped:0) (16.53%)
   UB - matrix:
       0.003014   -0.001842    0.001660   (  0.000059    0.000004    0.000015 )
      -0.003158   -0.001702    0.001476   (  0.000073    0.000005    0.000018 )
       0.000649   -0.003123   -0.001058   (  0.000040    0.000003    0.000010 )
   M - matrix:
       0.000021   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.53(9)  6.55(4) 10.51(12)       
      76.2(8)  83(1)    81.7(9)   
      V = 364(9) 
   UB - matrix:
       0.002981   -0.001825    0.001650   (  0.000101    0.000006    0.000006 )
      -0.003417   -0.001693    0.001491   (  0.000116    0.000006    0.000007 )
       0.000820   -0.003098   -0.001075   (  0.000076    0.000004    0.000005 )
   M - matrix:
       0.000021   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 248 (total:248,skipped:0) (16.53%)
    unit cell:
       5.53(9)  6.55(4) 10.51(12)       
      76.2(8)  83(1)    81.7(9)   
      V = 364(9) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747369!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 8(sub) 23(all), aP(31, 0)    3.90   10.18   10.36  82.19  85.38  87.13 pr:    405.63, r:     405.63
UM TTTSOLUTION  2:   2 11(sub) 24(all), aP(31, 0)    9.74   10.81   29.16  80.56  86.98  85.93 pr:   3015.38, r:    3015.38
Peak table: 122(sub) 122(all)
Best cell:     8 indexed, Niggli aP(31, 0):     3.90    10.18    10.36    82.19    85.38    87.13 prim:    405.63, red:     405.63
UM TTTSOLUTION  1:   3 11(sub) 35(all), aP(44, 0)    5.68   10.61   14.01  91.64  98.09 104.19 pr:    808.10, r:     808.10
UM TTTSOLUTION  2:   4 13(sub) 34(all), aP(44, 0)   10.53   11.52   19.39  95.21 101.97  97.16 pr:   2267.24, r:    2267.24
UM TTTSOLUTION  3:   5 11(sub) 28(all), aP(31, 0)    6.40   10.51   14.52  84.43  85.25  78.15 pr:    950.37, r:     950.37
UM TTTSOLUTION  4:   6 9(sub) 26(all), aP(31, 0)    6.98   10.53   14.70  85.42  89.74  76.83 pr:   1048.92, r:    1048.92
UM TTTSOLUTION  5:   7 11(sub) 24(all), aP(31, 0)    9.74   10.81   29.16  80.56  86.98  85.93 pr:   3015.38, r:    3015.38
Peak table: 122(sub) 122(all)
Best cell:    11 indexed, Niggli aP(44, 0):     5.68    10.61    14.01    91.64    98.09   104.19 prim:    808.10, red:     808.10
UM TTTSOLUTION  1:   8 11(sub) 35(all), aP(44, 0)    5.68   10.61   14.01  91.64  98.09 104.19 pr:    808.10, r:     808.10
UM TTTSOLUTION  2:   9 13(sub) 34(all), aP(44, 0)   10.53   11.52   19.39  95.21 101.97  97.16 pr:   2267.24, r:    2267.24
UM TTTSOLUTION  3:  10 11(sub) 28(all), aP(31, 0)    6.40   10.51   14.52  84.43  85.25  78.15 pr:    950.37, r:     950.37
UM TTTSOLUTION  4:  11 10(sub) 24(all), aP(31, 0)    7.29   10.66   14.22  83.34  89.72  78.52 pr:   1076.15, r:    1076.15
UM TTTSOLUTION  5:  12 11(sub) 24(all), aP(31, 0)    9.74   10.81   29.16  80.56  86.98  85.93 pr:   3015.38, r:    3015.38
Peak table: 122(sub) 122(all)
Best cell:    11 indexed, Niggli aP(44, 0):     5.68    10.61    14.01    91.64    98.09   104.19 prim:    808.10, red:     808.10
UM TTTSOLUTION  1:  13 13(sub) 34(all), aP(31, 0)    5.59   10.63   14.27  84.41  79.93  75.28 pr:    806.03, r:     806.03
UM TTTSOLUTION  2:  14 13(sub) 34(all), aP(31, 0)    6.16   10.61   14.44  83.57  78.42  75.01 pr:    891.20, r:     891.20
UM TTTSOLUTION  3:  15 18(sub) 33(all), aP(44, 0)   10.73   10.84   19.37  93.35 103.80  94.96 pr:   2171.89, r:    2171.89
Peak table: 122(sub) 122(all)
Best cell:    13 indexed, Niggli aP(31, 0):     5.59    10.63    14.27    84.41    79.93    75.28 prim:    806.03, red:     806.03
UM TTTSOLUTION  1:  16 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
Peak table: 122(sub) 122(all)
Best cell:    20 indexed, Niggli aP(44, 0):    10.64    11.79    20.08   102.74    99.49    98.88 prim:   2374.96, red:    2374.96
UM TTTSOLUTION  1:  17 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
Peak table: 122(sub) 122(all)
Best cell:    20 indexed, Niggli aP(44, 0):    10.64    11.79    20.08   102.74    99.49    98.88 prim:   2374.96, red:    2374.96
UM TTTSOLUTION  1:  18 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  19 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTTSOLUTION  1:  20 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  21 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTTSOLUTION  1:  22 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  23 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  24 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTTSOLUTION  1:  25 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  26 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  27 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  29 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  30 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTTSOLUTION  1:  31 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  32 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  33 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  35 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  36 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTTSOLUTION  1:  37 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  38 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  39 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  41 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  42 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
UM TTTSOLUTION  1:  43 17(sub) 35(all), aP(44, 0)   10.23   10.77   19.34 104.56  90.94  94.63 pr:   2055.20, r:    2055.20
UM TTTSOLUTION  2:  44 20(sub) 32(all), aP(44, 0)   10.64   11.79   20.08 102.74  99.49  98.88 pr:   2374.96, r:    2374.96
UM TTTSOLUTION  3:  45 16(sub) 21(all), aP(44, 0)    9.56    9.65   11.49  92.97 100.33 117.49 pr:    913.50, r:     913.50
Peak table: 122(sub) 122(all)
Best cell:    17 indexed, Niggli aP(44, 0):    10.23    10.77    19.34   104.56    90.94    94.63 prim:   2055.20, red:    2055.20
Make subset: 0.00001
Make T-vectors: 0.01048
Make unit cell: 0.09026
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 15 obs out of 122 (total:122,skipped:0) (12.30%)
   UB - matrix:
      -0.000036    0.000324   -0.001240   (  0.000101    0.000006    0.000006 )
      -0.002460   -0.000334   -0.000058   (  0.000116    0.000006    0.000007 )
      -0.000121    0.002372    0.000508   (  0.000076    0.000004    0.000005 )
   M - matrix:
       0.000021   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.2(5) 10.77(5) 19.34(9)       
      104.6(4) 91(2)    95(2)    
      V = 2055(90) 
UB fit with 15 obs out of 122 (total:122,skipped:0) (12.30%)
   UB - matrix:
      -0.000036    0.000324   -0.001240   (  0.000101    0.000006    0.000006 )
      -0.002460   -0.000334   -0.000058   (  0.000116    0.000006    0.000007 )
      -0.000121    0.002372    0.000508   (  0.000076    0.000004    0.000005 )
   M - matrix:
       0.000021   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.2(5) 10.77(5) 19.34(9)       
      104.6(4) 91(2)    95(2)    
      V = 2055(90) 
UB fit with 15 obs out of 122 (total:122,skipped:0) (12.30%)
   UB - matrix:
      -0.000036    0.000324   -0.001240   (  0.000101    0.000006    0.000006 )
      -0.002460   -0.000334   -0.000058   (  0.000116    0.000006    0.000007 )
      -0.000121    0.002372    0.000508   (  0.000076    0.000004    0.000005 )
   M - matrix:
       0.000021   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.2(5) 10.77(5) 19.34(9)       
      104.6(4) 91(2)    95(2)    
      V = 2055(90) 
Primitive unit cell refinement
UB fit with 15 obs out of 122 (total:122,skipped:0) (12.30%)
   UB - matrix:
      -0.000036    0.000324   -0.001240   (  0.000101    0.000006    0.000006 )
      -0.002460   -0.000334   -0.000058   (  0.000116    0.000006    0.000007 )
      -0.000121    0.002372    0.000508   (  0.000076    0.000004    0.000005 )
   M - matrix:
       0.000021   -0.000002   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.2(5) 10.77(5) 19.34(9)       
      104.6(4) 91(2)    95(2)    
      V = 2055(90) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 15 obs out of 122 (total:122,skipped:0) (12.30%)
    unit cell:
       10.2(5) 10.77(5) 19.34(9)       
      104.6(4) 91(2)    95(2)    
      V = 2055(90) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:49 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: 470 peaks in the peak location table
470 peak locations are merged to 122 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 122 unindexed peaks to the CrysAlis peak table (122 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
246 peak differences on 54 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747369!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 246(sub) 246(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07209
Make unit cell: 0.04658
Primitive unit cell refinement
UB fit with 36 obs out of 246 (total:246,skipped:0) (14.63%)
   UB - matrix:
      -0.000036    0.000324   -0.001240   (  0.000101    0.000006    0.000006 )
      -0.002460   -0.000334   -0.000058   (  0.000116    0.000006    0.000007 )
      -0.000121    0.002372    0.000508   (  0.000076    0.000004    0.000005 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.44(19) 10.54(7) 19.2(2)       
      102.2(8)   91(1)    97(1)   
      V = 2045(40) 
   UB - matrix:
       0.000017    0.000349   -0.001254   (  0.000035    0.000011    0.000015 )
      -0.002427   -0.000329   -0.000075   (  0.000045    0.000014    0.000019 )
      -0.000004    0.002410    0.000466   (  0.000038    0.000011    0.000016 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 246 (total:246,skipped:0) (14.63%)
    unit cell:
       10.44(19) 10.54(7) 19.2(2)       
      102.2(8)   91(1)    97(1)   
      V = 2045(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 1726747369!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
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 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
UM TTTSOLUTION  2:   2 16(sub) 20(all), aP(31, 0)    7.78   12.86   15.44  67.11  84.24  82.07 pr:   1408.77, r:    1408.77
Peak table: 122(sub) 122(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.77    11.64    14.76   107.40    98.30   100.48 prim:   1224.61, red:    1224.61
UM TTTSOLUTION  1:   3 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
UM TTTSOLUTION  2:   4 16(sub) 20(all), aP(31, 0)    7.78   12.86   15.44  67.11  84.24  82.07 pr:   1408.77, r:    1408.77
Peak table: 122(sub) 122(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.77    11.64    14.76   107.40    98.30   100.48 prim:   1224.61, red:    1224.61
UM TTTSOLUTION  1:   5 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
UM TTTSOLUTION  2:   6 16(sub) 20(all), aP(31, 0)    7.78   12.86   15.44  67.11  84.24  82.07 pr:   1408.77, r:    1408.77
Peak table: 122(sub) 122(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.77    11.64    14.76   107.40    98.30   100.48 prim:   1224.61, red:    1224.61
UM TTTSOLUTION  1:   7 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:   8 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
UM TTTSOLUTION  3:   9 16(sub) 20(all), aP(31, 0)    7.78   12.86   15.44  67.11  84.24  82.07 pr:   1408.77, r:    1408.77
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTTSOLUTION  1:  10 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  11 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTTSOLUTION  1:  12 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  13 19(sub) 28(all), aP(44, 0)    6.66   14.23   18.91 102.60  93.02  95.93 pr:   1735.44, r:    1735.44
UM TTTSOLUTION  3:  14 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTTSOLUTION  1:  15 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  16 19(sub) 28(all), aP(44, 0)    6.66   14.23   18.91 102.60  93.02  95.93 pr:   1735.44, r:    1735.44
UM TTTSOLUTION  3:  17 15(sub) 25(all), aP(31, 0)   15.67   18.40   20.86  83.05  68.62  76.61 pr:   5443.30, r:    5443.30
UM TTTSOLUTION  4:  18 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  20 19(sub) 28(all), aP(44, 0)    6.66   14.23   18.91 102.60  93.02  95.93 pr:   1735.44, r:    1735.44
UM TTTSOLUTION  3:  21 15(sub) 25(all), aP(31, 0)   15.67   18.40   20.86  83.05  68.62  76.61 pr:   5443.30, r:    5443.30
UM TTTSOLUTION  4:  22 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTTSOLUTION  1:  23 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  24 19(sub) 28(all), aP(44, 0)    6.66   14.23   18.91 102.60  93.02  95.93 pr:   1735.44, r:    1735.44
UM TTTSOLUTION  3:  25 15(sub) 25(all), aP(31, 0)   15.67   18.40   20.86  83.05  68.62  76.61 pr:   5443.30, r:    5443.30
UM TTTSOLUTION  4:  26 19(sub) 23(all), aP(44, 0)    7.77   11.64   14.76 107.40  98.30 100.48 pr:   1224.61, r:    1224.61
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  28 29(sub) 33(all), aP(31, 0)   14.75   15.25   20.74  69.88  71.56  61.32 pr:   3777.91, r:    3777.91
UM TTTSOLUTION  3:  29 27(sub) 33(all), aP(31, 0)   14.88   15.21   20.64  70.18  71.54  61.63 pr:   3797.97, r:    3797.97
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTTSOLUTION  1:  30 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  31 29(sub) 33(all), aP(31, 0)   14.75   15.25   20.74  69.88  71.56  61.32 pr:   3777.91, r:    3777.91
UM TTTSOLUTION  3:  32 27(sub) 33(all), aP(31, 0)   14.88   15.21   20.64  70.18  71.54  61.63 pr:   3797.97, r:    3797.97
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  34 29(sub) 33(all), aP(31, 0)   14.75   15.25   20.74  69.88  71.56  61.32 pr:   3777.91, r:    3777.91
UM TTTSOLUTION  3:  35 27(sub) 33(all), aP(31, 0)   14.88   15.21   20.64  70.18  71.54  61.63 pr:   3797.97, r:    3797.97
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
UM TTTSOLUTION  1:  36 21(sub) 39(all), aP(31, 0)    6.39    6.62   20.18  88.11  81.29  84.39 pr:    840.68, r:     840.68
UM TTTSOLUTION  2:  37 29(sub) 33(all), aP(31, 0)   14.75   15.25   20.74  69.88  71.56  61.32 pr:   3777.91, r:    3777.91
UM TTTSOLUTION  3:  38 27(sub) 33(all), aP(31, 0)   14.88   15.21   20.64  70.18  71.54  61.63 pr:   3797.97, r:    3797.97
Peak table: 122(sub) 122(all)
Best cell:    21 indexed, Niggli aP(31, 0):     6.39     6.62    20.18    88.11    81.29    84.39 prim:    840.68, red:     840.68
Make subset: 0.00001
Make T-vectors: 0.01750
Make unit cell: 0.07902
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 122 (total:122,skipped:0) (11.48%)
   UB - matrix:
       0.002656   -0.002338    0.000519   (  0.000035    0.000011    0.000015 )
      -0.002882   -0.002189    0.000469   (  0.000045    0.000014    0.000019 )
       0.000741   -0.002059   -0.001046   (  0.000038    0.000011    0.000016 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.39(6)  6.62(6) 20.2(2)       
      88.1(8)  81.3(8)  84.4(8) 
      V = 841(14) 
UB fit with 14 obs out of 122 (total:122,skipped:0) (11.48%)
   UB - matrix:
       0.002656   -0.002338    0.000519   (  0.000035    0.000011    0.000015 )
      -0.002882   -0.002189    0.000469   (  0.000045    0.000014    0.000019 )
       0.000741   -0.002059   -0.001046   (  0.000038    0.000011    0.000016 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.39(6)  6.62(6) 20.2(2)       
      88.1(8)  81.3(8)  84.4(8) 
      V = 841(14) 
UB fit with 14 obs out of 122 (total:122,skipped:0) (11.48%)
   UB - matrix:
       0.002656   -0.002338    0.000519   (  0.000035    0.000011    0.000015 )
      -0.002882   -0.002189    0.000469   (  0.000045    0.000014    0.000019 )
       0.000741   -0.002059   -0.001046   (  0.000038    0.000011    0.000016 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.39(6)  6.62(6) 20.2(2)       
      88.1(8)  81.3(8)  84.4(8) 
      V = 841(14) 
Primitive unit cell refinement
UB fit with 14 obs out of 122 (total:122,skipped:0) (11.48%)
   UB - matrix:
       0.002656   -0.002338    0.000519   (  0.000035    0.000011    0.000015 )
      -0.002882   -0.002189    0.000469   (  0.000045    0.000014    0.000019 )
       0.000741   -0.002059   -0.001046   (  0.000038    0.000011    0.000016 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.39(6)  6.62(6) 20.2(2)       
      88.1(8)  81.3(8)  84.4(8) 
      V = 841(14) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 14 obs out of 122 (total:122,skipped:0) (11.48%)
    unit cell:
       6.39(6)  6.62(6) 20.2(2)       
      88.1(8)  81.3(8)  84.4(8) 
      V = 841(14) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:50 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: 488 peaks in the peak location table
488 peak locations are merged to 125 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 125 unindexed peaks to the CrysAlis peak table (125 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
243 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 1726747370!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 243(sub) 243(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 243(sub) 243(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07633
Make unit cell: 0.04728
Primitive unit cell refinement
UB fit with 46 obs out of 243 (total:243,skipped:0) (18.93%)
   UB - matrix:
       0.002656   -0.002338    0.000519   (  0.000035    0.000011    0.000015 )
      -0.002882   -0.002189    0.000469   (  0.000045    0.000014    0.000019 )
       0.000741   -0.002059   -0.001046   (  0.000038    0.000011    0.000016 )
   M - matrix:
       0.000014   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.85(17)  6.67(12) 20.27(16)       
      89.2(10)  80(1)     87(2)     
      V = 911(30) 
   UB - matrix:
       0.002325   -0.002333    0.000508   (  0.000092    0.000005    0.000003 )
      -0.002839   -0.002148    0.000462   (  0.000147    0.000009    0.000005 )
       0.000628   -0.002038   -0.001053   (  0.000059    0.000004    0.000002 )
   M - matrix:
       0.000014   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 243 (total:243,skipped:0) (18.93%)
    unit cell:
       6.85(17)  6.67(12) 20.27(16)       
      89.2(10)  80(1)     87(2)     
      V = 911(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 1726747370!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 7(sub) 23(all), aP(31, 0)    3.69    5.26   14.70  82.02  85.68  81.05 pr:    279.17, r:     279.17
UM TTTSOLUTION  2:   2 10(sub) 24(all), aP(44, 0)    4.10    7.27   18.72  93.99  93.47 103.86 pr:    537.89, r:     537.89
Peak table: 125(sub) 125(all)
Best cell:     7 indexed, Niggli aP(31, 0):     3.69     5.26    14.70    82.02    85.68    81.05 prim:    279.17, red:     279.17
UM TTTSOLUTION  1:   3 7(sub) 23(all), aP(31, 0)    3.69    5.26   14.70  82.02  85.68  81.05 pr:    279.17, r:     279.17
UM TTTSOLUTION  2:   4 10(sub) 24(all), aP(44, 0)    4.10    7.27   18.72  93.99  93.47 103.86 pr:    537.89, r:     537.89
Peak table: 125(sub) 125(all)
Best cell:     7 indexed, Niggli aP(31, 0):     3.69     5.26    14.70    82.02    85.68    81.05 prim:    279.17, red:     279.17
UM TTTSOLUTION  1:   5 7(sub) 23(all), aP(31, 0)    3.69    5.26   14.70  82.02  85.68  81.05 pr:    279.17, r:     279.17
UM TTTSOLUTION  2:   6 10(sub) 24(all), aP(44, 0)    4.10    7.27   18.72  93.99  93.47 103.86 pr:    537.89, r:     537.89
Peak table: 125(sub) 125(all)
Best cell:     7 indexed, Niggli aP(31, 0):     3.69     5.26    14.70    82.02    85.68    81.05 prim:    279.17, red:     279.17
UM TTTSOLUTION  1:   7 7(sub) 23(all), aP(31, 0)    3.69    5.26   14.70  82.02  85.68  81.05 pr:    279.17, r:     279.17
UM TTTSOLUTION  2:   8 10(sub) 24(all), aP(44, 0)    4.10    7.27   18.72  93.99  93.47 103.86 pr:    537.89, r:     537.89
Peak table: 125(sub) 125(all)
Best cell:     7 indexed, Niggli aP(31, 0):     3.69     5.26    14.70    82.02    85.68    81.05 prim:    279.17, red:     279.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 7(sub) 23(all), aP(31, 0)    3.69    5.26   14.70  82.02  85.68  81.05 pr:    279.17, r:     279.17
UM TTTSOLUTION  2:  10 10(sub) 24(all), aP(44, 0)    4.10    7.27   18.72  93.99  93.47 103.86 pr:    537.89, r:     537.89
Peak table: 125(sub) 125(all)
Best cell:     7 indexed, Niggli aP(31, 0):     3.69     5.26    14.70    82.02    85.68    81.05 prim:    279.17, red:     279.17
UM TTTSOLUTION  1:  11 10(sub) 24(all), aP(44, 0)    4.10    7.27   18.72  93.99  93.47 103.86 pr:    537.89, r:     537.89
UM TTTSOLUTION  2:  12 11(sub) 25(all), aP(31, 0)    9.28    9.83   21.16  83.84  86.73  63.43 pr:   1716.31, r:    1716.31
Peak table: 125(sub) 125(all)
Best cell:    10 indexed, Niggli aP(44, 0):     4.10     7.27    18.72    93.99    93.47   103.86 prim:    537.89, red:     537.89
UM TTTSOLUTION  1:  13 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  2:  14 11(sub) 25(all), aP(31, 0)    9.28    9.83   21.16  83.84  86.73  63.43 pr:   1716.31, r:    1716.31
Peak table: 125(sub) 125(all)
Best cell:    15 indexed, Niggli aP(44, 0):     9.17    17.78    22.64   101.82    99.25    93.35 prim:   3549.61, red:    3549.61
UM TTTSOLUTION  1:  15 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  16 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  17 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  18 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  19 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTTSOLUTION  1:  20 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  21 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  22 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  23 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  24 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTTSOLUTION  1:  25 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  26 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  27 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  28 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  29 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTTSOLUTION  1:  30 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  31 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  32 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  33 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  34 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  36 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  37 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  38 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  39 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
UM TTTSOLUTION  6:  40 15(sub) 21(all), aP(31, 0)    5.72    6.49    8.72  81.29  88.29  72.01 pr:    304.21, r:     304.21
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTTSOLUTION  1:  41 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  42 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  43 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  44 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  45 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
UM TTTSOLUTION  6:  46 15(sub) 21(all), aP(31, 0)    5.72    6.49    8.72  81.29  88.29  72.01 pr:    304.21, r:     304.21
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  2:  48 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  3:  49 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  4:  50 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  5:  51 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
UM TTTSOLUTION  6:  52 15(sub) 21(all), aP(31, 0)    5.72    6.49    8.72  81.29  88.29  72.01 pr:    304.21, r:     304.21
Peak table: 125(sub) 125(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.20    14.41    14.74    67.23    86.07    74.69 prim:   1925.72, red:    1925.72
UM TTTSOLUTION  1:  53 14(sub) 27(all), aP(31, 0)    6.65   12.53   20.97  89.90  86.55  79.64 pr:   1715.29, r:    1715.29
UM TTTSOLUTION  2:  54 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  3:  55 15(sub) 27(all), aP(44, 0)    9.17   17.78   22.64 101.82  99.25  93.35 pr:   3549.61, r:    3549.61
UM TTTSOLUTION  4:  56 17(sub) 26(all), aP(31, 0)   15.08   17.84   20.61  66.12  71.90  70.77 pr:   4682.73, r:    4682.73
UM TTTSOLUTION  5:  57 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  6:  58 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  7:  59 17(sub) 23(all), mI(27, 2)   26.39    8.74   21.79  90.30 111.78  90.15 pr:   2332.52, r:    4665.04
Peak table: 125(sub) 125(all)
Best cell:    14 indexed, Niggli aP(31, 0):     6.65    12.53    20.97    89.90    86.55    79.64 prim:   1715.29, red:    1715.29
UM TTTSOLUTION  1:  60 16(sub) 29(all), aP(31, 0)    5.63   12.75   21.02  86.92  85.64  80.96 pr:   1484.45, r:    1484.45
UM TTTSOLUTION  2:  61 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  3:  62 14(sub) 27(all), aP(31, 0)    6.65   12.53   20.97  89.90  86.55  79.64 pr:   1715.29, r:    1715.29
UM TTTSOLUTION  4:  63 17(sub) 26(all), mC(10, 2)   22.58   18.35   18.33  90.33 103.75  90.54 pr:   3689.43, r:    7378.87
UM TTTSOLUTION  5:  64 17(sub) 26(all), aP(31, 0)   15.08   17.84   20.61  66.12  71.90  70.77 pr:   4682.73, r:    4682.73
UM TTTSOLUTION  6:  65 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  7:  66 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
Peak table: 125(sub) 125(all)
Best cell:    16 indexed, Niggli aP(31, 0):     5.63    12.75    21.02    86.92    85.64    80.96 prim:   1484.45, red:    1484.45
UM TTTSOLUTION  1:  67 14(sub) 27(all), aP(31, 0)    6.65   12.53   20.97  89.90  86.55  79.64 pr:   1715.29, r:    1715.29
UM TTTSOLUTION  2:  68 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  3:  69 17(sub) 26(all), mC(10, 2)   22.58   18.35   18.33  90.33 103.75  90.54 pr:   3689.43, r:    7378.87
UM TTTSOLUTION  4:  70 17(sub) 26(all), aP(31, 0)   15.08   17.84   20.61  66.12  71.90  70.77 pr:   4682.73, r:    4682.73
UM TTTSOLUTION  5:  71 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  6:  72 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
UM TTTSOLUTION  7:  73 14(sub) 25(all), aP(44, 0)    6.56   18.41   19.89 113.52  95.93  91.13 pr:   2185.63, r:    2185.63
Peak table: 125(sub) 125(all)
Best cell:    14 indexed, Niggli aP(31, 0):     6.65    12.53    20.97    89.90    86.55    79.64 prim:   1715.29, red:    1715.29
UM TTTSOLUTION  1:  74 17(sub) 32(all), aP(44, 0)    6.20   12.64   21.04  91.36  96.27  96.63 pr:   1626.79, r:    1626.79
UM TTTSOLUTION  2:  75 16(sub) 30(all), aP(31, 0)    5.73   12.75   21.02  86.92  85.71  80.47 pr:   1509.80, r:    1509.80
UM TTTSOLUTION  3:  76 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  4:  77 17(sub) 26(all), mC(10, 2)   22.58   18.35   18.33  90.33 103.75  90.54 pr:   3689.43, r:    7378.87
UM TTTSOLUTION  5:  78 17(sub) 26(all), aP(31, 0)   15.08   17.84   20.61  66.12  71.90  70.77 pr:   4682.73, r:    4682.73
UM TTTSOLUTION  6:  79 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  7:  80 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
Peak table: 125(sub) 125(all)
Best cell:    17 indexed, Niggli aP(44, 0):     6.20    12.64    21.04    91.36    96.27    96.63 prim:   1626.79, red:    1626.79
UM TTTSOLUTION  1:  81 17(sub) 32(all), aP(44, 0)    6.20   12.64   21.04  91.36  96.27  96.63 pr:   1626.79, r:    1626.79
UM TTTSOLUTION  2:  82 16(sub) 30(all), aP(31, 0)    5.73   12.75   21.02  86.92  85.71  80.47 pr:   1509.80, r:    1509.80
UM TTTSOLUTION  3:  83 20(sub) 28(all), aP(31, 0)   10.20   14.41   14.74  67.23  86.07  74.69 pr:   1925.72, r:    1925.72
UM TTTSOLUTION  4:  84 17(sub) 26(all), mC(10, 2)   22.58   18.35   18.33  90.33 103.75  90.54 pr:   3689.43, r:    7378.87
UM TTTSOLUTION  5:  85 17(sub) 26(all), aP(31, 0)   15.08   17.84   20.61  66.12  71.90  70.77 pr:   4682.73, r:    4682.73
UM TTTSOLUTION  6:  86 17(sub) 25(all), aP(44, 0)    6.03    7.33   12.98  95.50  93.11  99.15 pr:    562.94, r:     562.94
UM TTTSOLUTION  7:  87 18(sub) 25(all), aP(44, 0)    7.08    7.43   13.40  97.89 101.39  90.05 pr:    684.72, r:     684.72
Peak table: 125(sub) 125(all)
Best cell:    17 indexed, Niggli aP(44, 0):     6.20    12.64    21.04    91.36    96.27    96.63 prim:   1626.79, red:    1626.79
UM TTTSOLUTION  1:  88 35(sub) 37(all), aP(44, 0)   10.72   14.65   15.01 117.51  90.38 106.86 pr:   1974.32, r:    1974.32
Peak table: 125(sub) 125(all)
Best cell:    35 indexed, Niggli aP(44, 0):    10.72    14.65    15.01   117.51    90.38   106.86 prim:   1974.32, red:    1974.32
UM TTTSOLUTION  1:  89 35(sub) 37(all), aP(44, 0)   10.72   14.65   15.01 117.51  90.38 106.86 pr:   1974.32, r:    1974.32
Peak table: 125(sub) 125(all)
Best cell:    35 indexed, Niggli aP(44, 0):    10.72    14.65    15.01   117.51    90.38   106.86 prim:   1974.32, red:    1974.32
UM TTTSOLUTION  1:  90 35(sub) 37(all), aP(44, 0)   10.72   14.65   15.01 117.51  90.38 106.86 pr:   1974.32, r:    1974.32
Peak table: 125(sub) 125(all)
Best cell:    35 indexed, Niggli aP(44, 0):    10.72    14.65    15.01   117.51    90.38   106.86 prim:   1974.32, red:    1974.32
UM TTTSOLUTION  1:  91 35(sub) 37(all), aP(44, 0)   10.72   14.65   15.01 117.51  90.38 106.86 pr:   1974.32, r:    1974.32
Peak table: 125(sub) 125(all)
Best cell:    35 indexed, Niggli aP(44, 0):    10.72    14.65    15.01   117.51    90.38   106.86 prim:   1974.32, red:    1974.32
Make subset: 0.00001
Make T-vectors: 0.02867
Make unit cell: 0.20723
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 125 (total:125,skipped:0) (11.20%)
   UB - matrix:
      -0.001872    0.000527   -0.000399   (  0.000092    0.000005    0.000003 )
       0.001320    0.001976    0.001111   (  0.000147    0.000009    0.000005 )
       0.000949    0.000060   -0.001504   (  0.000059    0.000004    0.000002 )
   M - matrix:
       0.000014   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.7(3) 14.7(5)  15.0(2)       
      118(2)   90(2)   107(3)   
      V = 1974(70) 
UB fit with 14 obs out of 125 (total:125,skipped:0) (11.20%)
   UB - matrix:
      -0.001872    0.000527   -0.000399   (  0.000092    0.000005    0.000003 )
       0.001320    0.001976    0.001111   (  0.000147    0.000009    0.000005 )
       0.000949    0.000060   -0.001504   (  0.000059    0.000004    0.000002 )
   M - matrix:
       0.000014   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.7(3) 14.7(5)  15.0(2)       
      118(2)   90(2)   107(3)   
      V = 1974(70) 
UB fit with 14 obs out of 125 (total:125,skipped:0) (11.20%)
   UB - matrix:
      -0.001872    0.000527   -0.000399   (  0.000092    0.000005    0.000003 )
       0.001320    0.001976    0.001111   (  0.000147    0.000009    0.000005 )
       0.000949    0.000060   -0.001504   (  0.000059    0.000004    0.000002 )
   M - matrix:
       0.000014   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.7(3) 14.7(5)  15.0(2)       
      118(2)   90(2)   107(3)   
      V = 1974(70) 
Primitive unit cell refinement
UB fit with 14 obs out of 125 (total:125,skipped:0) (11.20%)
   UB - matrix:
      -0.001872    0.000527   -0.000399   (  0.000092    0.000005    0.000003 )
       0.001320    0.001976    0.001111   (  0.000147    0.000009    0.000005 )
       0.000949    0.000060   -0.001504   (  0.000059    0.000004    0.000002 )
   M - matrix:
       0.000014   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.7(3) 14.7(5)  15.0(2)       
      118(2)   90(2)   107(3)   
      V = 1974(70) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 14 obs out of 125 (total:125,skipped:0) (11.20%)
    unit cell:
       10.7(3) 14.7(5)  15.0(2)       
      118(2)   90(2)   107(3)   
      V = 1974(70) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:50 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: 499 peaks in the peak location table
499 peak locations are merged to 127 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 127 unindexed peaks to the CrysAlis peak table (127 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
245 peak differences on 58 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747370!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 245(sub) 245(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 245(sub) 245(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07302
Make unit cell: 0.04688
Primitive unit cell refinement
UB fit with 32 obs out of 245 (total:245,skipped:0) (13.06%)
   UB - matrix:
      -0.001872    0.000527   -0.000399   (  0.000092    0.000005    0.000003 )
       0.001320    0.001976    0.001111   (  0.000147    0.000009    0.000005 )
       0.000949    0.000060   -0.001504   (  0.000059    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.90(16) 14.9(2)  14.69(16)       
      117(1)     94(1)   102(1)     
      V = 2039(40) 
   UB - matrix:
      -0.001933    0.000490   -0.000437   (  0.000035    0.000020    0.000018 )
       0.001193    0.001904    0.001059   (  0.000051    0.000029    0.000027 )
       0.000779   -0.000027   -0.001581   (  0.000028    0.000016    0.000015 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 245 (total:245,skipped:0) (15.51%)
    unit cell:
       10.90(16) 14.9(2)  14.69(16)       
      117(1)     94(1)   102(1)     
      V = 2039(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 1726747370!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 127(sub) 127(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  2:   2 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.54     8.38    17.67    78.77    85.86    79.10 prim:    646.95, red:     646.95
UM TTTSOLUTION  1:   3 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  2:   4 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.54     8.38    17.67    78.77    85.86    79.10 prim:    646.95, red:     646.95
UM TTTSOLUTION  1:   5 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  2:   6 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  3:   7 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.54     8.38    17.67    78.77    85.86    79.10 prim:    646.95, red:     646.95
UM TTTSOLUTION  1:   8 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  2:   9 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  3:  10 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  4:  11 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.54     8.38    17.67    78.77    85.86    79.10 prim:    646.95, red:     646.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  2:  13 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  3:  14 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  4:  15 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.54     8.38    17.67    78.77    85.86    79.10 prim:    646.95, red:     646.95
UM TTTSOLUTION  1:  16 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  17 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  18 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  19 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  20 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTTSOLUTION  1:  21 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  22 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  23 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  24 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  25 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTTSOLUTION  1:  26 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  27 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  28 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  29 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  30 18(sub) 24(all), aP(31, 0)   13.96   14.77   17.00  70.59  73.48  83.15 pr:   3168.96, r:    3168.96
UM TTTSOLUTION  6:  31 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTTSOLUTION  1:  32 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  33 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  34 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  35 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  36 18(sub) 24(all), aP(31, 0)   13.96   14.77   17.00  70.59  73.48  83.15 pr:   3168.96, r:    3168.96
UM TTTSOLUTION  6:  37 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  39 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  40 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  41 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  42 18(sub) 24(all), aP(31, 0)   13.96   14.77   17.00  70.59  73.48  83.15 pr:   3168.96, r:    3168.96
UM TTTSOLUTION  6:  43 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTTSOLUTION  1:  44 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  45 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  46 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  47 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  48 18(sub) 24(all), aP(31, 0)   13.96   14.77   17.00  70.59  73.48  83.15 pr:   3168.96, r:    3168.96
UM TTTSOLUTION  6:  49 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  51 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  52 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  53 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  54 18(sub) 24(all), aP(31, 0)   13.96   14.77   17.00  70.59  73.48  83.15 pr:   3168.96, r:    3168.96
UM TTTSOLUTION  6:  55 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
UM TTTSOLUTION  1:  56 16(sub) 32(all), aP(44, 0)   14.76   15.58   18.63 114.14 102.16  97.16 pr:   3713.76, r:    3713.76
UM TTTSOLUTION  2:  57 15(sub) 29(all), aP(31, 0)    4.54    8.38   17.67  78.77  85.86  79.10 pr:    646.95, r:     646.95
UM TTTSOLUTION  3:  58 17(sub) 26(all), aP(44, 0)    8.20   10.69   16.45  90.91  97.81 110.74 pr:   1332.52, r:    1332.52
UM TTTSOLUTION  4:  59 16(sub) 26(all), aP(31, 0)   10.09   12.08   19.75  72.29  80.53  66.02 pr:   2091.82, r:    2091.82
UM TTTSOLUTION  5:  60 18(sub) 24(all), aP(31, 0)   13.96   14.77   17.00  70.59  73.48  83.15 pr:   3168.96, r:    3168.96
UM TTTSOLUTION  6:  61 16(sub) 20(all), aP(44, 0)    6.93   15.42   15.56 101.84  98.76  96.79 pr:   1588.51, r:    1588.51
Peak table: 127(sub) 127(all)
Best cell:    16 indexed, Niggli aP(44, 0):    14.76    15.58    18.63   114.14   102.16    97.16 prim:   3713.76, red:    3713.76
Make subset: 0.00001
Make T-vectors: 0.01893
Make unit cell: 0.13152
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 127 (total:127,skipped:0) (12.60%)
   UB - matrix:
       0.001530    0.001193    0.000965   (  0.000035    0.000020    0.000018 )
       0.000877   -0.001326   -0.000375   (  0.000051    0.000029    0.000027 )
       0.000307    0.000343   -0.001143   (  0.000028    0.000016    0.000015 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.8(3)  15.6(3) 18.6(2)       
      114(2)   102(1)   97(2)   
      V = 3714(110) 
UB fit with 16 obs out of 127 (total:127,skipped:0) (12.60%)
   UB - matrix:
       0.001530    0.001193    0.000965   (  0.000035    0.000020    0.000018 )
       0.000877   -0.001326   -0.000375   (  0.000051    0.000029    0.000027 )
       0.000307    0.000343   -0.001143   (  0.000028    0.000016    0.000015 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.8(3)  15.6(3) 18.6(2)       
      114(2)   102(1)   97(2)   
      V = 3714(110) 
UB fit with 16 obs out of 127 (total:127,skipped:0) (12.60%)
   UB - matrix:
       0.001530    0.001193    0.000965   (  0.000035    0.000020    0.000018 )
       0.000877   -0.001326   -0.000375   (  0.000051    0.000029    0.000027 )
       0.000307    0.000343   -0.001143   (  0.000028    0.000016    0.000015 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.8(3)  15.6(3) 18.6(2)       
      114(2)   102(1)   97(2)   
      V = 3714(110) 
Primitive unit cell refinement
UB fit with 16 obs out of 127 (total:127,skipped:0) (12.60%)
   UB - matrix:
       0.001530    0.001193    0.000965   (  0.000035    0.000020    0.000018 )
       0.000877   -0.001326   -0.000375   (  0.000051    0.000029    0.000027 )
       0.000307    0.000343   -0.001143   (  0.000028    0.000016    0.000015 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.8(3)  15.6(3) 18.6(2)       
      114(2)   102(1)   97(2)   
      V = 3714(110) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 16 obs out of 127 (total:127,skipped:0) (12.60%)
    unit cell:
       14.8(3)  15.6(3) 18.6(2)       
      114(2)   102(1)   97(2)   
      V = 3714(110) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:51 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: 518 peaks in the peak location table
518 peak locations are merged to 136 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 136 unindexed peaks to the CrysAlis peak table (136 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
285 peak differences on 59 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747371!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00006
Make T-vectors: 0.09096
Make unit cell: 0.05761
Primitive unit cell refinement
UB fit with 18 obs out of 285 (total:285,skipped:0) (6.32%)
   UB - matrix:
       0.001530    0.001193    0.000965   (  0.000035    0.000020    0.000018 )
       0.000877   -0.001326   -0.000375   (  0.000051    0.000029    0.000027 )
       0.000307    0.000343   -0.001143   (  0.000028    0.000016    0.000015 )
   M - matrix:
       0.000003    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       15.0(3)  15.7(4)  19.1(3)       
      111(2)   104(2)   103(2)   
      V = 3830(130) 
   UB - matrix:
       0.001549    0.001303    0.001018   (  0.000016    0.000060    0.000037 )
       0.000915   -0.001175   -0.000281   (  0.000014    0.000052    0.000032 )
       0.000345    0.000462   -0.001066   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.000003    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 285 (total:285,skipped:0) (7.02%)
    unit cell:
       15.0(3)  15.7(4)  19.1(3)       
      111(2)   104(2)   103(2)   
      V = 3830(130) 
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 1726747371!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell 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 17(sub) 34(all), aP(31, 0)   10.72   19.10   21.19  89.05  80.90  77.24 pr:   4179.25, r:    4179.25
UM TTTSOLUTION  2:   2 20(sub) 32(all), aP(31, 0)    5.51   10.63   18.64  77.10  85.76  82.25 pr:   1053.97, r:    1053.97
Peak table: 136(sub) 136(all)
Best cell:    17 indexed, Niggli aP(31, 0):    10.72    19.10    21.19    89.05    80.90    77.24 prim:   4179.25, red:    4179.25
UM TTTSOLUTION  1:   3 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  2:   4 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
Peak table: 136(sub) 136(all)
Best cell:    26 indexed, Niggli aP(44, 0):     4.90    10.86    18.46   101.05    95.90    93.78 prim:    955.81, red:     955.81
UM TTTSOLUTION  1:   5 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  2:   6 20(sub) 36(all), aP(44, 0)    6.72   10.91   18.58 102.09  97.00  91.93 pr:   1320.51, r:    1320.51
UM TTTSOLUTION  3:   7 18(sub) 35(all), aP(44, 0)   11.05   18.75   21.37  90.81  92.29 104.76 pr:   4279.27, r:    4279.27
UM TTTSOLUTION  4:   8 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
Peak table: 136(sub) 136(all)
Best cell:    26 indexed, Niggli aP(44, 0):     4.90    10.86    18.46   101.05    95.90    93.78 prim:    955.81, red:     955.81
UM TTTSOLUTION  1:   9 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  10 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  11 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  12 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  13 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTTSOLUTION  1:  14 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  15 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  16 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  17 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  18 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  19 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTTSOLUTION  1:  20 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  21 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  22 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  23 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  24 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  25 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTTSOLUTION  1:  26 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  27 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  28 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  29 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  30 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  31 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  33 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  34 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  35 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  36 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  37 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTTSOLUTION  1:  38 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  39 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  40 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  41 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  42 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  43 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  45 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  46 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  47 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  48 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  49 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTTSOLUTION  1:  50 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  51 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  52 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  53 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  54 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  55 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  57 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  58 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  59 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  60 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  61 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
UM TTTSOLUTION  1:  62 32(sub) 48(all), aP(31, 0)    8.41   10.53   10.85  63.52  72.77  67.08 pr:    782.84, r:     782.84
UM TTTSOLUTION  2:  63 22(sub) 41(all), aP(31, 0)   10.77   11.50   16.73  79.37  84.20  67.18 pr:   1876.29, r:    1876.29
UM TTTSOLUTION  3:  64 24(sub) 39(all), aP(31, 0)   10.64   10.82   19.69  78.19  80.29  75.81 pr:   2135.32, r:    2135.32
UM TTTSOLUTION  4:  65 26(sub) 37(all), aP(44, 0)    4.90   10.86   18.46 101.05  95.90  93.78 pr:    955.81, r:     955.81
UM TTTSOLUTION  5:  66 23(sub) 30(all), mI(37, 2)   10.94    5.46   36.15  89.67  95.39  89.82 pr:   1075.99, r:    2151.98
UM TTTSOLUTION  6:  67 23(sub) 30(all), aP(31, 0)   10.53   15.05   31.11  82.26  87.83  75.27 pr:   4725.69, r:    4725.69
Peak table: 136(sub) 136(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.41    10.53    10.85    63.52    72.77    67.08 prim:    782.84, red:     782.84
Make subset: 0.00001
Make T-vectors: 0.01013
Make unit cell: 0.13248
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 136 (total:136,skipped:0) (13.24%)
   UB - matrix:
      -0.001840   -0.000324    0.002349   (  0.000016    0.000060    0.000037 )
       0.002066    0.000669    0.000701   (  0.000014    0.000052    0.000032 )
      -0.001759    0.002691   -0.000910   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.000003    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.41(14) 10.53(14) 10.85(17)       
      64(1)     73(1)     67(1)     
      V = 783(18) 
UB fit with 18 obs out of 136 (total:136,skipped:0) (13.24%)
   UB - matrix:
      -0.001840   -0.000324    0.002349   (  0.000016    0.000060    0.000037 )
       0.002066    0.000669    0.000701   (  0.000014    0.000052    0.000032 )
      -0.001759    0.002691   -0.000910   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.000003    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.41(14) 10.53(14) 10.85(17)       
      64(1)     73(1)     67(1)     
      V = 783(18) 
UB fit with 18 obs out of 136 (total:136,skipped:0) (13.24%)
   UB - matrix:
      -0.001840   -0.000324    0.002349   (  0.000016    0.000060    0.000037 )
       0.002066    0.000669    0.000701   (  0.000014    0.000052    0.000032 )
      -0.001759    0.002691   -0.000910   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.000003    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.41(14) 10.53(14) 10.85(17)       
      64(1)     73(1)     67(1)     
      V = 783(18) 
Primitive unit cell refinement
UB fit with 18 obs out of 136 (total:136,skipped:0) (13.24%)
   UB - matrix:
      -0.001840   -0.000324    0.002349   (  0.000016    0.000060    0.000037 )
       0.002066    0.000669    0.000701   (  0.000014    0.000052    0.000032 )
      -0.001759    0.002691   -0.000910   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.000003    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.41(14) 10.53(14) 10.85(17)       
      64(1)     73(1)     67(1)     
      V = 783(18) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 18 obs out of 136 (total:136,skipped:0) (13.24%)
    unit cell:
       8.41(14) 10.53(14) 10.85(17)       
      64(1)     73(1)     67(1)     
      V = 783(18) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:51 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: 538 peaks in the peak location table
538 peak locations are merged to 142 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 142 unindexed peaks to the CrysAlis peak table (142 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
298 peak differences on 61 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747371!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 298(sub) 298(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10673
Make unit cell: 0.06396
Primitive unit cell refinement
UB fit with 36 obs out of 298 (total:298,skipped:0) (12.08%)
   UB - matrix:
      -0.001840   -0.000324    0.002349   (  0.000016    0.000060    0.000037 )
       0.002066    0.000669    0.000701   (  0.000014    0.000052    0.000032 )
      -0.001759    0.002691   -0.000910   (  0.000008    0.000029    0.000018 )
   M - matrix:
       0.000009   -0.000003   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.2(3) 10.7(2) 10.9(3)       
      65(3)   77(3)   65(2)   
      V = 883(30) 
   UB - matrix:
      -0.001564   -0.000250    0.002225   (  0.000123    0.000036    0.000050 )
       0.001908    0.000612    0.000764   (  0.000087    0.000025    0.000035 )
      -0.001728    0.002716   -0.000948   (  0.000078    0.000022    0.000032 )
   M - matrix:
       0.000009   -0.000003   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 298 (total:298,skipped:0) (12.75%)
    unit cell:
       9.2(3) 10.7(2) 10.9(3)       
      65(3)   77(3)   65(2)   
      V = 883(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 1726747372!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 142(sub) 142(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
UM TTTSOLUTION  2:   2 10(sub) 22(all), aP(44, 0)    4.35    6.14    6.92 101.20  98.51  91.98 pr:    179.22, r:     179.22
UM TTTSOLUTION  3:   3 10(sub) 21(all), aP(44, 0)    4.73    5.45    6.61 109.23 100.85 101.71 pr:    151.52, r:     151.52
Peak table: 142(sub) 142(all)
Best cell:    14 indexed, Niggli aP(44, 0):     5.23     5.98     8.53    95.75   103.43   109.22 prim:    240.74, red:     240.74
UM TTTSOLUTION  1:   4 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
UM TTTSOLUTION  2:   5 10(sub) 22(all), aP(44, 0)    4.35    6.14    6.92 101.20  98.51  91.98 pr:    179.22, r:     179.22
UM TTTSOLUTION  3:   6 10(sub) 21(all), aP(44, 0)    4.73    5.45    6.61 109.23 100.85 101.71 pr:    151.52, r:     151.52
Peak table: 142(sub) 142(all)
Best cell:    14 indexed, Niggli aP(44, 0):     5.23     5.98     8.53    95.75   103.43   109.22 prim:    240.74, red:     240.74
UM TTTSOLUTION  1:   7 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
UM TTTSOLUTION  2:   8 10(sub) 22(all), aP(44, 0)    4.35    6.14    6.92 101.20  98.51  91.98 pr:    179.22, r:     179.22
UM TTTSOLUTION  3:   9 10(sub) 21(all), aP(44, 0)    4.73    5.45    6.61 109.23 100.85 101.71 pr:    151.52, r:     151.52
Peak table: 142(sub) 142(all)
Best cell:    14 indexed, Niggli aP(44, 0):     5.23     5.98     8.53    95.75   103.43   109.22 prim:    240.74, red:     240.74
UM TTTSOLUTION  1:  10 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  11 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTTSOLUTION  1:  12 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  13 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTTSOLUTION  1:  14 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  15 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  16 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTTSOLUTION  1:  17 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  18 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  19 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  21 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  22 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTTSOLUTION  1:  23 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  24 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  25 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  27 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  28 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTTSOLUTION  1:  29 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  30 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  31 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  33 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  34 13(sub) 25(all), aP(44, 0)    4.37    4.97    5.21  93.01 111.84  91.05 pr:    104.95, r:     104.95
UM TTTSOLUTION  4:  35 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
UM TTTSOLUTION  5:  36 12(sub) 24(all), aP(31, 0)    7.09    7.43   11.20  74.95  76.31  64.68 pr:    509.55, r:     509.55
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
UM TTTSOLUTION  1:  37 15(sub) 32(all), aP(44, 0)    4.73    6.46    9.71  95.80  90.58  91.39 pr:    295.40, r:     295.40
UM TTTSOLUTION  2:  38 12(sub) 27(all), aP(44, 0)    7.23   10.09   10.30  96.06 106.04 104.81 pr:    685.25, r:     685.25
UM TTTSOLUTION  3:  39 13(sub) 25(all), aP(44, 0)    4.37    4.97    5.21  93.01 111.84  91.05 pr:    104.95, r:     104.95
UM TTTSOLUTION  4:  40 14(sub) 25(all), aP(44, 0)    5.23    5.98    8.53  95.75 103.43 109.22 pr:    240.74, r:     240.74
UM TTTSOLUTION  5:  41 12(sub) 24(all), aP(31, 0)    7.09    7.43   11.20  74.95  76.31  64.68 pr:    509.55, r:     509.55
Peak table: 142(sub) 142(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.73     6.46     9.71    95.80    90.58    91.39 prim:    295.40, red:     295.40
Make subset: 0.00001
Make T-vectors: 0.02685
Make unit cell: 0.09408
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 142 (total:142,skipped:0) (13.38%)
   UB - matrix:
      -0.003958   -0.001391   -0.001597   (  0.000123    0.000036    0.000050 )
       0.003532   -0.001449   -0.001727   (  0.000087    0.000025    0.000035 )
      -0.000042   -0.003349    0.001104   (  0.000078    0.000022    0.000032 )
   M - matrix:
       0.000021   -0.000005   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000005    0.000012   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000001    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.16(16)  7.8(3) 11.5(4)       
      79(3)     70(3)   68(3)   
      V = 481(20) 
UB fit with 19 obs out of 142 (total:142,skipped:0) (13.38%)
   UB - matrix:
      -0.003110   -0.000245   -0.000852   (  0.000045    0.000064    0.000060 )
       0.003375   -0.001627   -0.001787   (  0.000082    0.000117    0.000109 )
       0.000175   -0.003067    0.001226   (  0.000087    0.000123    0.000115 )
   M - matrix:
       0.000021   -0.000005   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000005    0.000012   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000001    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.16(16)  7.8(3) 11.5(4)       
      79(3)     70(3)   68(3)   
      V = 481(20) 
UB fit with 28 obs out of 142 (total:142,skipped:0) (19.72%)
   UB - matrix:
      -0.003110   -0.000245   -0.000852   (  0.000045    0.000064    0.000060 )
       0.003375   -0.001627   -0.001787   (  0.000082    0.000117    0.000109 )
       0.000175   -0.003067    0.001226   (  0.000087    0.000123    0.000115 )
   M - matrix:
       0.000020   -0.000006   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000006    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.73(8)  7.86(14) 11.92(17)       
      78(1)    65(1)     65(2)     
      V = 515(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 19 obs out of 142 (total:142,skipped:0) (13.38%)
   UB - matrix:
      -0.003958   -0.001391   -0.001597   (  0.000045    0.000064    0.000060 )
       0.003532   -0.001449   -0.001727   (  0.000082    0.000117    0.000109 )
      -0.000042   -0.003349    0.001104   (  0.000087    0.000123    0.000115 )
   M - matrix:
       0.000021   -0.000005   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000005    0.000012   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000001    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.16(16)  7.8(3) 11.5(4)       
      79(3)     70(3)   68(3)   
      V = 481(20) 
   UB - matrix:
      -0.003110   -0.000245   -0.000852   (  0.000045    0.000064    0.000060 )
       0.003375   -0.001627   -0.001787   (  0.000082    0.000117    0.000109 )
       0.000175   -0.003067    0.001226   (  0.000087    0.000123    0.000115 )
   M - matrix:
       0.000021   -0.000005   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000005    0.000012   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000001    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 142 (total:142,skipped:0) (19.72%)
    unit cell:
       6.16(16)  7.8(3) 11.5(4)       
      79(3)     70(3)   68(3)   
      V = 481(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:52 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: 555 peaks in the peak location table
555 peak locations are merged to 145 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 145 unindexed peaks to the CrysAlis peak table (145 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
291 peak differences on 63 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747372!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 291(sub) 291(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 291(sub) 291(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09769
Make unit cell: 0.04308
Primitive unit cell refinement
UB fit with 28 obs out of 291 (total:291,skipped:0) (9.62%)
   UB - matrix:
      -0.003958   -0.001391   -0.001597   (  0.000045    0.000064    0.000060 )
       0.003532   -0.001449   -0.001727   (  0.000082    0.000117    0.000109 )
      -0.000042   -0.003349    0.001104   (  0.000087    0.000123    0.000115 )
   M - matrix:
       0.000021   -0.000005   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000005    0.000012   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000001    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.73(11)  6.5(2)  9.7(3)       
      96(3)     91(2)   91(2)   
      V = 295(15) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 28 obs out of 291 (total:291,skipped:0) (9.62%)
    unit cell:
       4.73(11)  6.5(2)  9.7(3)       
      96(3)     91(2)   91(2)   
      V = 295(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 1726747372!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 145(sub) 145(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTTSOLUTION  1:   2 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTTSOLUTION  1:   3 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTTSOLUTION  1:   4 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:   5 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:   7 24(sub) 36(all), aP(31, 0)    5.02    6.61    6.88  67.98  75.31  80.91 pr:    204.07, r:     204.07
UM TTTSOLUTION  3:   8 22(sub) 35(all), aP(31, 0)    5.67    6.66    7.34  73.65  70.21  81.10 pr:    249.74, r:     249.74
UM TTTSOLUTION  4:   9 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
UM TTTSOLUTION  5:  10 22(sub) 29(all), aP(44, 0)    2.62    4.44    7.81  90.26  94.77  91.41 pr:     90.51, r:      90.51
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTTSOLUTION  1:  11 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:  12 24(sub) 36(all), aP(31, 0)    5.02    6.61    6.88  67.98  75.31  80.91 pr:    204.07, r:     204.07
UM TTTSOLUTION  3:  13 22(sub) 35(all), aP(31, 0)    5.67    6.66    7.34  73.65  70.21  81.10 pr:    249.74, r:     249.74
UM TTTSOLUTION  4:  14 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
UM TTTSOLUTION  5:  15 22(sub) 29(all), aP(44, 0)    2.62    4.44    7.81  90.26  94.77  91.41 pr:     90.51, r:      90.51
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:  17 24(sub) 36(all), aP(31, 0)    5.02    6.61    6.88  67.98  75.31  80.91 pr:    204.07, r:     204.07
UM TTTSOLUTION  3:  18 22(sub) 35(all), aP(31, 0)    5.67    6.66    7.34  73.65  70.21  81.10 pr:    249.74, r:     249.74
UM TTTSOLUTION  4:  19 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
UM TTTSOLUTION  5:  20 22(sub) 29(all), aP(44, 0)    2.62    4.44    7.81  90.26  94.77  91.41 pr:     90.51, r:      90.51
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTTSOLUTION  1:  21 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:  22 24(sub) 36(all), aP(31, 0)    5.02    6.61    6.88  67.98  75.31  80.91 pr:    204.07, r:     204.07
UM TTTSOLUTION  3:  23 22(sub) 35(all), aP(31, 0)    5.67    6.66    7.34  73.65  70.21  81.10 pr:    249.74, r:     249.74
UM TTTSOLUTION  4:  24 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
UM TTTSOLUTION  5:  25 22(sub) 29(all), aP(44, 0)    2.62    4.44    7.81  90.26  94.77  91.41 pr:     90.51, r:      90.51
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:  27 22(sub) 37(all), aP(44, 0)    5.46    6.54   20.43  93.73  95.72  98.45 pr:    716.13, r:     716.13
UM TTTSOLUTION  3:  28 24(sub) 36(all), aP(31, 0)    5.02    6.61    6.88  67.98  75.31  80.91 pr:    204.07, r:     204.07
UM TTTSOLUTION  4:  29 22(sub) 35(all), aP(31, 0)    5.67    6.66    7.34  73.65  70.21  81.10 pr:    249.74, r:     249.74
UM TTTSOLUTION  5:  30 20(sub) 31(all), aP(44, 0)    6.45    7.56    9.41  92.60  95.47  92.17 pr:    455.74, r:     455.74
UM TTTSOLUTION  6:  31 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
UM TTTSOLUTION  7:  32 22(sub) 29(all), aP(44, 0)    2.62    4.44    7.81  90.26  94.77  91.41 pr:     90.51, r:      90.51
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
UM TTTSOLUTION  1:  33 23(sub) 38(all), aP(31, 0)    3.96    5.18    7.08  68.69  78.68  74.67 pr:    129.49, r:     129.49
UM TTTSOLUTION  2:  34 22(sub) 37(all), aP(44, 0)    5.46    6.54   20.43  93.73  95.72  98.45 pr:    716.13, r:     716.13
UM TTTSOLUTION  3:  35 24(sub) 36(all), aP(31, 0)    5.02    6.61    6.88  67.98  75.31  80.91 pr:    204.07, r:     204.07
UM TTTSOLUTION  4:  36 22(sub) 35(all), aP(31, 0)    5.67    6.66    7.34  73.65  70.21  81.10 pr:    249.74, r:     249.74
UM TTTSOLUTION  5:  37 20(sub) 31(all), aP(44, 0)    6.45    7.56    9.41  92.60  95.47  92.17 pr:    455.74, r:     455.74
UM TTTSOLUTION  6:  38 22(sub) 29(all), mI(27, 2)    8.60    4.14   10.13  90.79 112.39  89.85 pr:    166.50, r:     332.99
UM TTTSOLUTION  7:  39 22(sub) 29(all), aP(44, 0)    2.62    4.44    7.81  90.26  94.77  91.41 pr:     90.51, r:      90.51
Peak table: 145(sub) 145(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.96     5.18     7.08    68.69    78.68    74.67 prim:    129.49, red:     129.49
Make subset: 0.00001
Make T-vectors: 0.01188
Make unit cell: 0.08580
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 145 (total:145,skipped:0) (11.72%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 17 obs out of 145 (total:145,skipped:0) (11.72%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 17 obs out of 145 (total:145,skipped:0) (11.72%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
Primitive unit cell refinement
UB fit with 17 obs out of 145 (total:145,skipped:0) (11.72%)
? 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 145 (total:145,skipped:0) (11.72%)
    unit cell:
      181(4) 1044(4) 2111(2)       
       69(2)   79(2)   75(2) 
      V = -0(4) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:52 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: 568 peaks in the peak location table
568 peak locations are merged to 149 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 149 unindexed peaks to the CrysAlis peak table (149 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
305 peak differences on 65 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747372!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 305(sub) 305(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 305(sub) 305(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.09923
Make unit cell: 0.07302
Primitive unit cell refinement
UB fit with 40 obs out of 305 (total:305,skipped:0) (13.11%)
   UB - matrix:
       0.000501   -0.003562   -0.001733   (  0.000045    0.000064    0.000060 )
      -0.005518    0.002836   -0.001617   (  0.000082    0.000117    0.000109 )
       0.003618    0.002761   -0.003008   (  0.000087    0.000123    0.000115 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.86(15)  5.3(2)  7.2(3)       
      63(5)     82(4)   72(4)   
      V = 124(9) 
   UB - matrix:
       0.000135   -0.003150   -0.001802   (  0.000283    0.000263    0.000019 )
      -0.006093    0.003331   -0.001666   (  0.000333    0.000310    0.000022 )
       0.003117    0.003156   -0.003073   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
UB fit with 50 obs out of 305 (total:305,skipped:0) (16.39%)
    unit cell:
       3.86(15)  5.3(2)  7.2(3)       
      63(5)     82(4)   72(4)   
      V = 124(9) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747373!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 31(sub) 42(all), aP(44, 0)    4.51   10.87   18.39 100.83  94.61  94.73 pr:    877.38, r:     877.38
UM TTTSOLUTION  2:   2 27(sub) 37(all), aP(31, 0)   10.89   18.32   18.52  67.83  77.62  75.62 pr:   3284.10, r:    3284.10
UM TTTSOLUTION  3:   3 26(sub) 27(all), mI(37, 2)   10.94    5.45   36.19  89.62  95.52  89.98 pr:   1074.37, r:    2148.74
Peak table: 149(sub) 149(all)
Best cell:    31 indexed, Niggli aP(44, 0):     4.51    10.87    18.39   100.83    94.61    94.73 prim:    877.38, red:     877.38
UM TTTSOLUTION  1:   4 31(sub) 42(all), aP(44, 0)    4.51   10.87   18.39 100.83  94.61  94.73 pr:    877.38, r:     877.38
UM TTTSOLUTION  2:   5 27(sub) 37(all), aP(31, 0)   10.89   18.32   18.52  67.83  77.62  75.62 pr:   3284.10, r:    3284.10
UM TTTSOLUTION  3:   6 26(sub) 27(all), mI(37, 2)   10.94    5.45   36.19  89.62  95.52  89.98 pr:   1074.37, r:    2148.74
Peak table: 149(sub) 149(all)
Best cell:    31 indexed, Niggli aP(44, 0):     4.51    10.87    18.39   100.83    94.61    94.73 prim:    877.38, red:     877.38
UM TTTSOLUTION  1:   7 31(sub) 42(all), aP(44, 0)    4.51   10.87   18.39 100.83  94.61  94.73 pr:    877.38, r:     877.38
UM TTTSOLUTION  2:   8 27(sub) 37(all), aP(31, 0)   10.89   18.32   18.52  67.83  77.62  75.62 pr:   3284.10, r:    3284.10
UM TTTSOLUTION  3:   9 22(sub) 36(all), aP(44, 0)    6.84   10.92   18.60 101.79  97.28  92.60 pr:   1344.59, r:    1344.59
UM TTTSOLUTION  4:  10 26(sub) 27(all), mI(37, 2)   10.94    5.45   36.19  89.62  95.52  89.98 pr:   1074.37, r:    2148.74
Peak table: 149(sub) 149(all)
Best cell:    31 indexed, Niggli aP(44, 0):     4.51    10.87    18.39   100.83    94.61    94.73 prim:    877.38, red:     877.38
UM TTTSOLUTION  1:  11 31(sub) 42(all), aP(44, 0)    4.51   10.87   18.39 100.83  94.61  94.73 pr:    877.38, r:     877.38
UM TTTSOLUTION  2:  12 27(sub) 37(all), aP(31, 0)   10.89   18.32   18.52  67.83  77.62  75.62 pr:   3284.10, r:    3284.10
UM TTTSOLUTION  3:  13 22(sub) 36(all), aP(44, 0)    6.84   10.92   18.60 101.79  97.28  92.60 pr:   1344.59, r:    1344.59
UM TTTSOLUTION  4:  14 26(sub) 27(all), mI(37, 2)   10.94    5.45   36.19  89.62  95.52  89.98 pr:   1074.37, r:    2148.74
Peak table: 149(sub) 149(all)
Best cell:    31 indexed, Niggli aP(44, 0):     4.51    10.87    18.39   100.83    94.61    94.73 prim:    877.38, red:     877.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 31(sub) 42(all), aP(44, 0)    4.51   10.87   18.39 100.83  94.61  94.73 pr:    877.38, r:     877.38
UM TTTSOLUTION  2:  16 27(sub) 37(all), aP(31, 0)   10.89   18.32   18.52  67.83  77.62  75.62 pr:   3284.10, r:    3284.10
UM TTTSOLUTION  3:  17 22(sub) 36(all), aP(44, 0)    6.84   10.92   18.60 101.79  97.28  92.60 pr:   1344.59, r:    1344.59
UM TTTSOLUTION  4:  18 26(sub) 27(all), mI(37, 2)   10.94    5.45   36.19  89.62  95.52  89.98 pr:   1074.37, r:    2148.74
Peak table: 149(sub) 149(all)
Best cell:    31 indexed, Niggli aP(44, 0):     4.51    10.87    18.39   100.83    94.61    94.73 prim:    877.38, red:     877.38
UM TTTSOLUTION  1:  19 31(sub) 42(all), aP(44, 0)    4.51   10.87   18.39 100.83  94.61  94.73 pr:    877.38, r:     877.38
UM TTTSOLUTION  2:  20 27(sub) 37(all), aP(31, 0)   10.89   18.32   18.52  67.83  77.62  75.62 pr:   3284.10, r:    3284.10
UM TTTSOLUTION  3:  21 22(sub) 36(all), aP(44, 0)    6.84   10.92   18.60 101.79  97.28  92.60 pr:   1344.59, r:    1344.59
UM TTTSOLUTION  4:  22 26(sub) 27(all), mI(37, 2)   10.94    5.45   36.19  89.62  95.52  89.98 pr:   1074.37, r:    2148.74
Peak table: 149(sub) 149(all)
Best cell:    31 indexed, Niggli aP(44, 0):     4.51    10.87    18.39   100.83    94.61    94.73 prim:    877.38, red:     877.38
Make subset: 0.00001
Make T-vectors: 0.01569
Make unit cell: 0.06816
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 15 obs out of 149 (total:149,skipped:0) (10.07%)
   UB - matrix:
       0.003660   -0.001629   -0.000066   (  0.000283    0.000263    0.000019 )
      -0.004228   -0.001683   -0.000063   (  0.000333    0.000310    0.000022 )
      -0.000533   -0.000310   -0.001393   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(110) 
UB fit with 15 obs out of 149 (total:149,skipped:0) (10.07%)
   UB - matrix:
       0.003660   -0.001629   -0.000066   (  0.000283    0.000263    0.000019 )
      -0.004228   -0.001683   -0.000063   (  0.000333    0.000310    0.000022 )
      -0.000533   -0.000310   -0.001393   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(110) 
UB fit with 15 obs out of 149 (total:149,skipped:0) (10.07%)
   UB - matrix:
       0.003660   -0.001629   -0.000066   (  0.000283    0.000263    0.000019 )
      -0.004228   -0.001683   -0.000063   (  0.000333    0.000310    0.000022 )
      -0.000533   -0.000310   -0.001393   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(110) 
Primitive unit cell refinement
UB fit with 15 obs out of 149 (total:149,skipped:0) (10.07%)
   UB - matrix:
       0.003660   -0.001629   -0.000066   (  0.000283    0.000263    0.000019 )
      -0.004228   -0.001683   -0.000063   (  0.000333    0.000310    0.000022 )
      -0.000533   -0.000310   -0.001393   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(110) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 15 obs out of 149 (total:149,skipped:0) (10.07%)
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(110) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:53 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: 583 peaks in the peak location table
583 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 14:02:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
307 peak differences on 67 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747373!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.10007
Make unit cell: 0.06207
Primitive unit cell refinement
UB fit with 58 obs out of 307 (total:307,skipped:0) (18.89%)
   UB - matrix:
       0.003660   -0.001629   -0.000066   (  0.000283    0.000263    0.000019 )
      -0.004228   -0.001683   -0.000063   (  0.000333    0.000310    0.000022 )
      -0.000533   -0.000310   -0.001393   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(110) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 58 obs out of 307 (total:307,skipped:0) (18.89%)
    unit cell:
        4.5(4) 11(1) 18.4(3)       
      101(5)   95(5) 95(8)   
      V = 877(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 1726747373!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 152(sub) 152(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 152(sub) 152(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTTSOLUTION  1:   2 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTTSOLUTION  1:   3 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTTSOLUTION  1:   4 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTTSOLUTION  1:   6 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTTSOLUTION  1:   8 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
UM TTTSOLUTION  1:  10 24(sub) 45(all), mC(10, 2)    7.97    6.40    9.56  90.36  92.90  90.04 pr:    243.50, r:     486.99
Peak table: 152(sub) 152(all)
Best cell:    24 indexed, Niggli mC(10, 2):     7.97     6.40     9.56    90.36    92.90    90.04 prim:    243.50, red:     486.99
Make subset: 0.00001
Make T-vectors: 0.01783
Make unit cell: 0.03010
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 152 (total:152,skipped:0) (11.84%)
   UB - matrix:
      -0.003007   -0.001845   -0.001528   (  0.000283    0.000263    0.000019 )
       0.003950   -0.001861   -0.001591   (  0.000333    0.000310    0.000022 )
       0.000842   -0.004294    0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       5.1(3)  5.1(2)  9.6(4)       
      88(4)   88(4)   78(4)   
      V = 243(19) 
UB fit with 18 obs out of 152 (total:152,skipped:0) (11.84%)
   UB - matrix:
      -0.003007   -0.001845   -0.001528   (  0.000283    0.000263    0.000019 )
       0.003950   -0.001861   -0.001591   (  0.000333    0.000310    0.000022 )
       0.000842   -0.004294    0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       5.1(3)  5.1(2)  9.6(4)       
      88(4)   88(4)   78(4)   
      V = 243(19) 
UB fit with 18 obs out of 152 (total:152,skipped:0) (11.84%)
   UB - matrix:
      -0.003007   -0.001845   -0.001528   (  0.000283    0.000263    0.000019 )
       0.003950   -0.001861   -0.001591   (  0.000333    0.000310    0.000022 )
       0.000842   -0.004294    0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       5.1(3)  5.1(2)  9.6(4)       
      88(4)   88(4)   78(4)   
      V = 243(19) 
Primitive unit cell refinement
UB fit with 18 obs out of 152 (total:152,skipped:0) (11.84%)
   UB - matrix:
      -0.003007   -0.001845   -0.001528   (  0.000283    0.000263    0.000019 )
       0.003950   -0.001861   -0.001591   (  0.000333    0.000310    0.000022 )
       0.000842   -0.004294    0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       5.1(3)  5.1(2)  9.6(4)       
      88(4)   88(4)   78(4)   
      V = 243(19) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002426   -0.000581    0.001528   (  0.000283    0.000263    0.000019 )
       0.001044    0.002905    0.001591   (  0.000333    0.000310    0.000022 )
      -0.001726    0.002568   -0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
   Constraint
   UB - matrix:
      -0.002426   -0.000581    0.001528   (  0.000283    0.000263    0.000019 )
       0.001044    0.002905    0.001591   (  0.000333    0.000310    0.000022 )
      -0.001726    0.002568   -0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000035    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000000    0.000000    0.000001 )
UB fit with 18 obs out of 152 (total:152,skipped:0) (11.84%)
    unit cell:
       8.0(5)  6.4(4)  9.6(6)       
      90(5)   93(5)   90(5)   
      V = 487(50) 
    unit cell:
       3.3(10)  21.56(8)  7.3(3)       
      91.2(7)  107(11)   86(3)   
      V = 487(140) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:53 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:53 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: 618 peaks in the peak location table
618 peak locations are merged to 162 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 162 unindexed peaks to the CrysAlis peak table (162 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
335 peak differences on 70 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747373!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 335(sub) 335(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 335(sub) 335(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.11923
Make unit cell: 0.05546
Primitive unit cell refinement
UB fit with 50 obs out of 335 (total:335,skipped:0) (14.93%)
   UB - matrix:
      -0.003007   -0.001845   -0.001528   (  0.000283    0.000263    0.000019 )
       0.003950   -0.001861   -0.001591   (  0.000333    0.000310    0.000022 )
       0.000842   -0.004294    0.001429   (  0.000238    0.000221    0.000016 )
   M - matrix:
       0.000047   -0.000011    0.000000   (  0.000004    0.000003    0.000001 )
      -0.000011    0.000031   -0.000010   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000010    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       5.1(3)  5.1(2)  9.6(4)       
      88(4)   88(4)   78(4)   
      V = 243(19) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002962   -0.001155    0.001530   (  0.000122    0.000132    0.000008 )
       0.001343    0.003196    0.001612   (  0.000091    0.000098    0.000006 )
      -0.001428    0.002871   -0.001406   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000013    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000020   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002962   -0.001155    0.001530   (  0.000122    0.000132    0.000008 )
       0.001343    0.003196    0.001612   (  0.000091    0.000098    0.000006 )
      -0.001428    0.002871   -0.001406   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000014   -0.000000    0.000002   (  0.000035    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000002   -0.000000    0.000003   (  0.000000    0.000000    0.000001 )
UB fit with 50 obs out of 335 (total:335,skipped:0) (14.93%)
    unit cell:
       7.3(2)  5.80(19)   9.6(3)       
      87(2)   88(2)     103(3)   
      V = 392(20) 
    unit cell:
       3.0(8)  20.05(7)  6.7(2)       
      91.2(6) 107(10)   86(3)   
      V = 392(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 1726747374!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 162(sub) 162(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 162(sub) 162(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 162(sub) 162(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:   2 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTTSOLUTION  1:   3 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:   4 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTTSOLUTION  1:   5 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:   6 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTTSOLUTION  1:   7 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:   8 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:  10 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTTSOLUTION  1:  11 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:  12 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:  14 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTTSOLUTION  1:  15 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:  16 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:  18 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
UM TTTSOLUTION  1:  19 19(sub) 35(all), aP(31, 0)    4.75    7.36    9.78  88.57  87.02  73.85 pr:    327.82, r:     327.82
UM TTTSOLUTION  2:  20 14(sub) 34(all), aP(31, 0)    5.68    6.96    9.83  89.16  86.74  77.65 pr:    379.59, r:     379.59
Peak table: 162(sub) 162(all)
Best cell:    19 indexed, Niggli aP(31, 0):     4.75     7.36     9.78    88.57    87.02    73.85 prim:    327.82, red:     327.82
Make subset: 0.00001
Make T-vectors: 0.02879
Make unit cell: 0.04914
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 162 (total:162,skipped:0) (11.11%)
   UB - matrix:
       0.004643   -0.002082    0.000932   (  0.000122    0.000132    0.000008 )
      -0.002769   -0.002226    0.000967   (  0.000091    0.000098    0.000006 )
       0.001056   -0.001822   -0.002192   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000013    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000020   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.75(12)  7.4(2)  9.8(3)       
      89(3)     87(3)   74(2)   
      V = 328(15) 
UB fit with 18 obs out of 162 (total:162,skipped:0) (11.11%)
   UB - matrix:
       0.004643   -0.002082    0.000932   (  0.000122    0.000132    0.000008 )
      -0.002769   -0.002226    0.000967   (  0.000091    0.000098    0.000006 )
       0.001056   -0.001822   -0.002192   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000013    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000020   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.75(12)  7.4(2)  9.8(3)       
      89(3)     87(3)   74(2)   
      V = 328(15) 
UB fit with 18 obs out of 162 (total:162,skipped:0) (11.11%)
   UB - matrix:
       0.004643   -0.002082    0.000932   (  0.000122    0.000132    0.000008 )
      -0.002769   -0.002226    0.000967   (  0.000091    0.000098    0.000006 )
       0.001056   -0.001822   -0.002192   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000013    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000020   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.75(12)  7.4(2)  9.8(3)       
      89(3)     87(3)   74(2)   
      V = 328(15) 
Primitive unit cell refinement
UB fit with 18 obs out of 162 (total:162,skipped:0) (11.11%)
   UB - matrix:
       0.004643   -0.002082    0.000932   (  0.000122    0.000132    0.000008 )
      -0.002769   -0.002226    0.000967   (  0.000091    0.000098    0.000006 )
       0.001056   -0.001822   -0.002192   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000013    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000020   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.75(12)  7.4(2)  9.8(3)       
      89(3)     87(3)   74(2)   
      V = 328(15) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 18 obs out of 162 (total:162,skipped:0) (11.11%)
    unit cell:
       4.75(12)  7.4(2)  9.8(3)       
      89(3)     87(3)   74(2)   
      V = 328(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:54 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: 636 peaks in the peak location table
636 peak locations are merged to 168 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 168 unindexed peaks to the CrysAlis peak table (168 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
353 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 1726747374!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00007
Make T-vectors: 0.12927
Make unit cell: 0.05513
Primitive unit cell refinement
UB fit with 26 obs out of 353 (total:353,skipped:0) (7.37%)
   UB - matrix:
       0.004643   -0.002082    0.000932   (  0.000122    0.000132    0.000008 )
      -0.002769   -0.002226    0.000967   (  0.000091    0.000098    0.000006 )
       0.001056   -0.001822   -0.002192   (  0.000183    0.000198    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.91(12)  7.18(13)  9.72(12)       
      90(1)     88(1)     78(2)     
      V = 336(12) 
   UB - matrix:
       0.004314   -0.002077    0.000881   (  0.000209    0.000023    0.000017 )
      -0.002861   -0.002242    0.000974   (  0.000122    0.000013    0.000010 )
       0.000637   -0.001844   -0.002223   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 353 (total:353,skipped:0) (9.63%)
    unit cell:
       4.91(12)  7.18(13)  9.72(12)       
      90(1)     88(1)     78(2)     
      V = 336(12) 
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 1726747374!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 168(sub) 168(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 168(sub) 168(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 14(sub) 53(all), aP(31, 0)    4.11    5.05    9.50  87.08  80.36  76.82 pr:    189.50, r:     189.50
UM TTTSOLUTION  2:   2 17(sub) 38(all), aP(44, 0)    4.81    5.38    7.14 107.31  94.51 102.94 pr:    169.99, r:     169.99
Peak table: 168(sub) 168(all)
Best cell:    14 indexed, Niggli aP(31, 0):     4.11     5.05     9.50    87.08    80.36    76.82 prim:    189.50, red:     189.50
UM TTTSOLUTION  1:   3 14(sub) 53(all), aP(31, 0)    4.11    5.05    9.50  87.08  80.36  76.82 pr:    189.50, r:     189.50
UM TTTSOLUTION  2:   4 17(sub) 38(all), aP(44, 0)    4.81    5.38    7.14 107.31  94.51 102.94 pr:    169.99, r:     169.99
Peak table: 168(sub) 168(all)
Best cell:    14 indexed, Niggli aP(31, 0):     4.11     5.05     9.50    87.08    80.36    76.82 prim:    189.50, red:     189.50
UM TTTSOLUTION  1:   5 14(sub) 53(all), aP(31, 0)    4.11    5.05    9.50  87.08  80.36  76.82 pr:    189.50, r:     189.50
UM TTTSOLUTION  2:   6 17(sub) 38(all), aP(44, 0)    4.81    5.38    7.14 107.31  94.51 102.94 pr:    169.99, r:     169.99
Peak table: 168(sub) 168(all)
Best cell:    14 indexed, Niggli aP(31, 0):     4.11     5.05     9.50    87.08    80.36    76.82 prim:    189.50, red:     189.50
UM TTTSOLUTION  1:   7 14(sub) 53(all), aP(31, 0)    4.11    5.05    9.50  87.08  80.36  76.82 pr:    189.50, r:     189.50
UM TTTSOLUTION  2:   8 17(sub) 38(all), aP(44, 0)    4.81    5.38    7.14 107.31  94.51 102.94 pr:    169.99, r:     169.99
UM TTTSOLUTION  3:   9 14(sub) 28(all), aP(31, 0)    2.86    8.32    9.36  84.37  83.10  86.50 pr:    219.98, r:     219.98
Peak table: 168(sub) 168(all)
Best cell:    14 indexed, Niggli aP(31, 0):     4.11     5.05     9.50    87.08    80.36    76.82 prim:    189.50, red:     189.50
Make subset: 0.00002
Make T-vectors: 0.03339
Make unit cell: 0.03678
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 168 (total:168,skipped:0) (11.31%)
   UB - matrix:
      -0.003563   -0.001834   -0.001441   (  0.000209    0.000023    0.000017 )
       0.005196   -0.001992   -0.001733   (  0.000122    0.000013    0.000010 )
       0.000787   -0.004323    0.001452   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
UB fit with 19 obs out of 168 (total:168,skipped:0) (11.31%)
   UB - matrix:
      -0.003563   -0.001834   -0.001441   (  0.000209    0.000023    0.000017 )
       0.005196   -0.001992   -0.001733   (  0.000122    0.000013    0.000010 )
       0.000787   -0.004323    0.001452   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
UB fit with 19 obs out of 168 (total:168,skipped:0) (11.31%)
   UB - matrix:
      -0.003563   -0.001834   -0.001441   (  0.000209    0.000023    0.000017 )
       0.005196   -0.001992   -0.001733   (  0.000122    0.000013    0.000010 )
       0.000787   -0.004323    0.001452   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
Primitive unit cell refinement
UB fit with 19 obs out of 168 (total:168,skipped:0) (11.31%)
   UB - matrix:
      -0.003563   -0.001834   -0.001441   (  0.000209    0.000023    0.000017 )
       0.005196   -0.001992   -0.001733   (  0.000122    0.000013    0.000010 )
       0.000787   -0.004323    0.001452   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 19 obs out of 168 (total:168,skipped:0) (11.31%)
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:55 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: 658 peaks in the peak location table
658 peak locations are merged to 177 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 177 unindexed peaks to the CrysAlis peak table (177 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
396 peak differences on 74 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 396(sub) 396(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 396(sub) 396(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.16453
Make unit cell: 0.06748
Primitive unit cell refinement
UB fit with 53 obs out of 396 (total:396,skipped:0) (13.38%)
   UB - matrix:
      -0.003563   -0.001834   -0.001441   (  0.000209    0.000023    0.000017 )
       0.005196   -0.001992   -0.001733   (  0.000122    0.000013    0.000010 )
       0.000787   -0.004323    0.001452   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000027   -0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000013    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 53 obs out of 396 (total:396,skipped:0) (13.38%)
    unit cell:
       4.11(9)  5.05(6)  9.50(17)       
      87(1)    80(2)    77(1)     
      V = 189(6) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05531
Make unit cell: 0.03430
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 22 obs out of 177 (total:177,skipped:0) (12.43%)
    unit cell:
      472(2) 535(6) 1875(2)       
       87(1)  80(2)   77(1) 
      V = 0(6) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 22 obs out of 177 (total:177,skipped:0) (12.43%)
    unit cell:
      472(2) 535(6) 1875(2)       
       87(1)  80(2)   77(1) 
      V = 0(6) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:55 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: 674 peaks in the peak location table
674 peak locations are merged to 180 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 180 unindexed peaks to the CrysAlis peak table (180 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
389 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 1726747375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00008
Make T-vectors: 0.15466
Make unit cell: 0.05008
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 1726747375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 180(sub) 180(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 180(sub) 180(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 42(sub) 52(all), aP(44, 0)    4.81   10.96   18.36  99.93  95.35 100.12 pr:    931.66, r:     931.66
Peak table: 180(sub) 180(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.81    10.96    18.36    99.93    95.35   100.12 prim:    931.66, red:     931.66
UM TTTSOLUTION  1:   2 42(sub) 52(all), aP(44, 0)    4.81   10.96   18.36  99.93  95.35 100.12 pr:    931.66, r:     931.66
Peak table: 180(sub) 180(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.81    10.96    18.36    99.93    95.35   100.12 prim:    931.66, red:     931.66
UM TTTSOLUTION  1:   3 42(sub) 52(all), aP(44, 0)    4.81   10.96   18.36  99.93  95.35 100.12 pr:    931.66, r:     931.66
Peak table: 180(sub) 180(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.81    10.96    18.36    99.93    95.35   100.12 prim:    931.66, red:     931.66
UM TTTSOLUTION  1:   4 42(sub) 52(all), aP(44, 0)    4.81   10.96   18.36  99.93  95.35 100.12 pr:    931.66, r:     931.66
Peak table: 180(sub) 180(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.81    10.96    18.36    99.93    95.35   100.12 prim:    931.66, red:     931.66
Make subset: 0.00001
Make T-vectors: 0.02631
Make unit cell: 0.03341
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 51 obs out of 180 (total:180,skipped:0) (28.33%)
   UB - matrix:
       0.003130   -0.001612   -0.000072   (  0.000209    0.000023    0.000017 )
      -0.004277   -0.001711   -0.000057   (  0.000122    0.000013    0.000010 )
      -0.000670   -0.000305   -0.001396   (  0.000153    0.000017    0.000012 )
   M - matrix:
       0.000026    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.01(9) 11.0(2) 18.39(3)       
      100.0(5)  95.5(5) 99(2)    
      V = 973(20) 
UB fit with 51 obs out of 180 (total:180,skipped:0) (28.33%)
   UB - matrix:
       0.003061   -0.001603   -0.000069   (  0.000110    0.000008    0.000004 )
      -0.004057   -0.001715   -0.000062   (  0.000149    0.000011    0.000005 )
      -0.000633   -0.000303   -0.001394   (  0.000045    0.000003    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.01(9) 11.0(2) 18.39(3)       
      100.0(5)  95.5(5) 99(2)    
      V = 973(20) 
UB fit with 52 obs out of 180 (total:180,skipped:0) (28.89%)
   UB - matrix:
       0.003049   -0.001604   -0.000070   (  0.000110    0.000008    0.000004 )
      -0.004060   -0.001715   -0.000062   (  0.000147    0.000011    0.000005 )
      -0.000624   -0.000302   -0.001394   (  0.000046    0.000003    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.02(9) 11.0(2) 18.40(3)       
      100.0(5)  95.4(5) 100(2)    
      V = 974(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 51 obs out of 180 (total:180,skipped:0) (28.33%)
   UB - matrix:
       0.003061   -0.001603   -0.000069   (  0.000110    0.000008    0.000004 )
      -0.004057   -0.001715   -0.000062   (  0.000149    0.000011    0.000005 )
      -0.000633   -0.000303   -0.001394   (  0.000045    0.000003    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.01(9) 11.0(2) 18.39(3)       
      100.0(5)  95.5(5) 99(2)    
      V = 973(20) 
   UB - matrix:
       0.003049   -0.001604   -0.000070   (  0.000110    0.000008    0.000004 )
      -0.004060   -0.001715   -0.000062   (  0.000147    0.000011    0.000005 )
      -0.000624   -0.000302   -0.001394   (  0.000046    0.000003    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 180 (total:180,skipped:0) (28.89%)
    unit cell:
        5.02(9) 11.0(2) 18.40(3)       
      100.0(5)  95.4(5) 100(2)    
      V = 974(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:56 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: 689 peaks in the peak location table
689 peak locations are merged to 185 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 185 unindexed peaks to the CrysAlis peak table (185 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
408 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 1726747376!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 408(sub) 408(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 408(sub) 408(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.16991
Make unit cell: 0.07408
Primitive unit cell refinement
UB fit with 72 obs out of 408 (total:408,skipped:0) (17.65%)
   UB - matrix:
       0.002926   -0.001596   -0.000066   (  0.000127    0.000006    0.000003 )
      -0.003979   -0.001717   -0.000054   (  0.000158    0.000007    0.000003 )
      -0.000664   -0.000298   -0.001391   (  0.000061    0.000003    0.000001 )
   M - matrix:
       0.000025    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.17(11) 11.0(2)  18.43(3)       
      99.4(6)   95.9(6) 100(2)    
      V = 1006(30) 
   UB - matrix:
       0.002889   -0.001588   -0.000061   (  0.000111    0.000006    0.000003 )
      -0.003781   -0.001721   -0.000054   (  0.000121    0.000007    0.000003 )
      -0.000626   -0.000297   -0.001388   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000023    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 408 (total:408,skipped:0) (20.10%)
    unit cell:
       5.35(9) 10.97(19) 18.46(2)       
      99.4(5)  96.0(4)   100(1)    
      V = 1045(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 1726747376!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 185(sub) 185(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06005
Make unit cell: 0.04273
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 20 obs out of 185 (total:185,skipped:0) (10.81%)
    unit cell:
      481(180000) 759(400000) 867(160000)       
       63(1)       63(1)       100(1)      
      V = -0(20) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 18 obs out of 185 (total:185,skipped:0) (9.73%)
    unit cell:
      1105(3) 903(3) 8741(11)       
        63(1)  63(1)   100(1)  
      V = -0(20) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:56 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: 711 peaks in the peak location table
711 peak locations are merged to 193 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 193 unindexed peaks to the CrysAlis peak table (193 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
431 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 1726747376!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 431(sub) 431(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 431(sub) 431(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.18356
Make unit cell: 0.08316
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 1726747377!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06220
Make unit cell: 0.03698
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 24 obs out of 193 (total:193,skipped:0) (12.44%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:57 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:57 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: 730 peaks in the peak location table
730 peak locations are merged to 197 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 197 unindexed peaks to the CrysAlis peak table (197 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
433 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 1726747377!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 433(sub) 433(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 433(sub) 433(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.20088
Make unit cell: 0.07484
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 1726747377!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 197(sub) 197(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 197(sub) 197(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06444
Make unit cell: 0.03581
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 24 obs out of 197 (total:197,skipped:0) (12.18%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:57 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:57 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: 750 peaks in the peak location table
750 peak locations are merged to 201 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 201 unindexed peaks to the CrysAlis peak table (201 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
173 peak differences on 84 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747377!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08158
Make unit cell: 0.06936
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 1726747378!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 201(sub) 201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06669
Make unit cell: 0.04828
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 25 obs out of 201 (total:201,skipped:0) (12.44%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 764 peaks in the peak location table
764 peak locations are merged to 204 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 204 unindexed peaks to the CrysAlis peak table (204 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
175 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 1726747378!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 175(sub) 175(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 175(sub) 175(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.09252
Make unit cell: 0.05948
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 1726747378!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 204(sub) 204(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07054
Make unit cell: 0.05488
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 25 obs out of 204 (total:204,skipped:0) (12.25%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 784 peaks in the peak location table
784 peak locations are merged to 211 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 211 unindexed peaks to the CrysAlis peak table (211 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
181 peak differences on 88 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747378!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09157
Make unit cell: 0.06055
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 1726747379!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 211(sub) 211(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 211(sub) 211(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07601
Make unit cell: 0.03650
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 25 obs out of 211 (total:211,skipped:0) (11.85%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:59 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:59 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: 801 peaks in the peak location table
801 peak locations are merged to 214 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 214 unindexed peaks to the CrysAlis peak table (214 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
183 peak differences on 90 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747379!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08072
Make unit cell: 0.04097
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 1726747379!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08841
Make unit cell: 0.07387
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 26 obs out of 214 (total:214,skipped:0) (12.15%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:02:59 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:02:59 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: 824 peaks in the peak location table
824 peak locations are merged to 219 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 219 unindexed peaks to the CrysAlis peak table (219 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:02:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
189 peak differences on 91 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747379!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10411
Make unit cell: 0.05146
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 1726747379!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 219(sub) 219(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07998
Make unit cell: 0.04984
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 26 obs out of 219 (total:219,skipped:0) (11.87%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:00 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 844 peaks in the peak location table
844 peak locations are merged to 226 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 226 unindexed peaks to the CrysAlis peak table (226 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
196 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 1726747380!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 196(sub) 196(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 196(sub) 196(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09577
Make unit cell: 0.05241
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 1726747380!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 226(sub) 226(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 226(sub) 226(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09390
Make unit cell: 0.04670
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 27 obs out of 226 (total:226,skipped:0) (11.95%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:00 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 869 peaks in the peak location table
869 peak locations are merged to 230 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 230 unindexed peaks to the CrysAlis peak table (230 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
199 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 1726747380!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 199(sub) 199(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10498
Make unit cell: 0.06153
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 1726747380!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07897
Make unit cell: 0.10778
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 27 obs out of 230 (total:230,skipped:0) (11.74%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 893 peaks in the peak location table
893 peak locations are merged to 231 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 231 unindexed peaks to the CrysAlis peak table (231 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
200 peak differences on 96 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747381!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 200(sub) 200(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.09392
Make unit cell: 0.08165
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 1726747381!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 231(sub) 231(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 231(sub) 231(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09601
Make unit cell: 0.06118
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 27 obs out of 231 (total:231,skipped:0) (11.69%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 915 peaks in the peak location table
915 peak locations are merged to 237 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 237 unindexed peaks to the CrysAlis peak table (237 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
206 peak differences on 98 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747381!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 206(sub) 206(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10022
Make unit cell: 0.05255
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 1726747381!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 237(sub) 237(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 237(sub) 237(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.08881
Make unit cell: 0.05225
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 29 obs out of 237 (total:237,skipped:0) (12.24%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:02 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 934 peaks in the peak location table
934 peak locations are merged to 240 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 240 unindexed peaks to the CrysAlis peak table (240 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:02 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
208 peak differences on 100 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747382!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 208(sub) 208(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 208(sub) 208(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10715
Make unit cell: 0.05981
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 1726747382!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.09825
Make unit cell: 0.05113
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 29 obs out of 240 (total:240,skipped:0) (12.08%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:02 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 950 peaks in the peak location table
950 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 14:03:02 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
212 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 1726747382!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00005
Make T-vectors: 0.09585
Make unit cell: 0.04971
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 1726747382!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08741
Make unit cell: 0.03933
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 29 obs out of 244 (total:244,skipped:0) (11.89%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 955 peaks in the peak location table
955 peak locations are merged to 246 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 246 unindexed peaks to the CrysAlis peak table (246 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
214 peak differences on 102 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747383!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10121
Make unit cell: 0.04614
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 1726747383!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 246(sub) 246(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 246(sub) 246(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10147
Make unit cell: 0.05640
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 30 obs out of 246 (total:246,skipped:0) (12.20%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 963 peaks in the peak location table
963 peak locations are merged to 247 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 247 unindexed peaks to the CrysAlis peak table (247 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
213 peak differences on 104 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747383!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10449
Make unit cell: 0.05039
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 1726747383!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.09143
Make unit cell: 0.04049
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 30 obs out of 247 (total:247,skipped:0) (12.15%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:03 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 970 peaks in the peak location table
970 peak locations are merged to 248 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 248 unindexed peaks to the CrysAlis peak table (248 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
213 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 1726747384!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10415
Make unit cell: 0.03495
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 1726747384!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 248(sub) 248(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 248(sub) 248(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.11150
Make unit cell: 0.05283
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 30 obs out of 248 (total:248,skipped:0) (12.10%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 986 peaks in the peak location table
986 peak locations are merged to 254 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 254 unindexed peaks to the CrysAlis peak table (254 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
218 peak differences on 108 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747384!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10608
Make unit cell: 0.04346
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 1726747384!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.09339
Make unit cell: 0.04072
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 31 obs out of 254 (total:254,skipped:0) (12.20%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 990 peaks in the peak location table
990 peak locations are merged to 254 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 254 unindexed peaks to the CrysAlis peak table (254 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:04 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
218 peak differences on 108 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747384!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10927
Make unit cell: 0.04774
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 1726747385!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.09807
Make unit cell: 0.05823
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 31 obs out of 254 (total:254,skipped:0) (12.20%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1003 peaks in the peak location table
1003 peak locations are merged to 259 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 259 unindexed peaks to the CrysAlis peak table (259 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:05 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
222 peak differences on 110 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747385!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 222(sub) 222(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.11085
Make unit cell: 0.05326
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 1726747385!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 259(sub) 259(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 259(sub) 259(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.11481
Make unit cell: 0.06357
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 31 obs out of 259 (total:259,skipped:0) (11.97%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1020 peaks in the peak location table
1020 peak locations are merged to 262 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 262 unindexed peaks to the CrysAlis peak table (262 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:06 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
223 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 1726747386!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 223(sub) 223(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 223(sub) 223(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10588
Make unit cell: 0.04426
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 1726747386!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 262(sub) 262(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10551
Make unit cell: 0.05387
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 32 obs out of 262 (total:262,skipped:0) (12.21%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:06 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:06 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1034 peaks in the peak location table
1034 peak locations are merged to 266 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 266 unindexed peaks to the CrysAlis peak table (266 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:07 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
227 peak differences on 114 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747387!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00004
Make T-vectors: 0.10373
Make unit cell: 0.03554
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 1726747387!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10105
Make unit cell: 0.05089
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 32 obs out of 266 (total:266,skipped:0) (12.03%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:07 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:07 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1047 peaks in the peak location table
1047 peak locations are merged to 270 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 270 unindexed peaks to the CrysAlis peak table (270 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:07 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
230 peak differences on 116 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747387!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.12393
Make unit cell: 0.03907
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 1726747387!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00006
Make T-vectors: 0.13620
Make unit cell: 0.08012
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 32 obs out of 270 (total:270,skipped:0) (11.85%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1069 peaks in the peak location table
1069 peak locations are merged to 279 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 279 unindexed peaks to the CrysAlis peak table (279 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:08 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
238 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 1726747388!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 238(sub) 238(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.12740
Make unit cell: 0.03995
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 1726747388!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 279(sub) 279(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 279(sub) 279(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.13481
Make unit cell: 0.05027
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 34 obs out of 279 (total:279,skipped:0) (12.19%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1075 peaks in the peak location table
1075 peak locations are merged to 280 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 280 unindexed peaks to the CrysAlis peak table (280 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:08 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
239 peak differences on 120 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747388!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 239(sub) 239(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 239(sub) 239(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.13243
Make unit cell: 0.04912
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 1726747388!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 280(sub) 280(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 280(sub) 280(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.13631
Make unit cell: 0.08185
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 34 obs out of 280 (total:280,skipped:0) (12.14%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1093 peaks in the peak location table
1093 peak locations are merged to 286 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 286 unindexed peaks to the CrysAlis peak table (286 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
244 peak differences on 122 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747389!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 244(sub) 244(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.15751
Make unit cell: 0.05300
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 1726747389!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 286(sub) 286(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.12517
Make unit cell: 0.04749
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 34 obs out of 286 (total:286,skipped:0) (11.89%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1106 peaks in the peak location table
1106 peak locations are merged to 292 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 292 unindexed peaks to the CrysAlis peak table (292 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
250 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 1726747389!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 250(sub) 250(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 250(sub) 250(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.13880
Make unit cell: 0.04120
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 1726747389!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 292(sub) 292(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 292(sub) 292(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.14017
Make unit cell: 0.06701
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 34 obs out of 292 (total:292,skipped:0) (11.64%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:10 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: 1121 peaks in the peak location table
1121 peak locations are merged to 298 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 298 unindexed peaks to the CrysAlis peak table (298 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:10 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
255 peak differences on 125 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747390!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 255(sub) 255(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 255(sub) 255(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.16161
Make unit cell: 0.07514
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 1726747390!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 298(sub) 298(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 298(sub) 298(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.13593
Make unit cell: 0.07230
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 35 obs out of 298 (total:298,skipped:0) (11.74%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:10 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: 1145 peaks in the peak location table
1145 peak locations are merged to 304 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 304 unindexed peaks to the CrysAlis peak table (304 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
262 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 1726747391!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 262(sub) 262(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 262(sub) 262(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.15243
Make unit cell: 0.05022
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 1726747391!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00008
Make T-vectors: 0.15200
Make unit cell: 0.08747
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 35 obs out of 304 (total:304,skipped:0) (11.51%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1166 peaks in the peak location table
1166 peak locations are merged to 309 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 309 unindexed peaks to the CrysAlis peak table (309 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
266 peak differences on 130 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747391!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.14480
Make unit cell: 0.04334
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 1726747391!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 309(sub) 309(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.15244
Make unit cell: 0.07675
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000111    0.000006    0.000003 )
       0.000000    0.025000    0.000000   (  0.000121    0.000007    0.000003 )
       0.000000    0.000000    0.025000   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000006    0.000003    0.000001 )
       0.000000    0.000625    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000001    0.000000    0.000000 )
UB fit with 36 obs out of 309 (total:309,skipped:0) (11.65%)
    unit cell:
       1.004(4)  1.0040(3)  1.00400(4)       
      90.000(8) 90.00(9)   90.0(3)     
      V = 1.012(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:03:12 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:12 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
266 peak differences on 130 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747392!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 266(sub) 266(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.15265
Make unit cell: 0.07473
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 1726747392!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 309(sub) 309(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 309(sub) 309(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 7(sub) 37(all), aP(44, 0)    4.47    5.82   10.34  91.58  98.31 104.53 pr:    257.11, r:     257.11
Peak table: 309(sub) 309(all)
Best cell:     7 indexed, Niggli aP(44, 0):     4.47     5.82    10.34    91.58    98.31   104.53 prim:    257.11, red:     257.11
UM TTTSOLUTION  1:   2 7(sub) 37(all), aP(44, 0)    4.47    5.82   10.34  91.58  98.31 104.53 pr:    257.11, r:     257.11
Peak table: 309(sub) 309(all)
Best cell:     7 indexed, Niggli aP(44, 0):     4.47     5.82    10.34    91.58    98.31   104.53 prim:    257.11, red:     257.11
UM TTTSOLUTION  1:   3 7(sub) 37(all), aP(44, 0)    4.47    5.82   10.34  91.58  98.31 104.53 pr:    257.11, r:     257.11
Peak table: 309(sub) 309(all)
Best cell:     7 indexed, Niggli aP(44, 0):     4.47     5.82    10.34    91.58    98.31   104.53 prim:    257.11, red:     257.11
UM TTTSOLUTION  1:   4 7(sub) 37(all), aP(44, 0)    4.47    5.82   10.34  91.58  98.31 104.53 pr:    257.11, r:     257.11
Peak table: 309(sub) 309(all)
Best cell:     7 indexed, Niggli aP(44, 0):     4.47     5.82    10.34    91.58    98.31   104.53 prim:    257.11, red:     257.11
Make subset: 0.00003
Make T-vectors: 0.09085
Make unit cell: 0.06082
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 309 (total:309,skipped:0) (11.65%)
   UB - matrix:
       0.000286    0.003357   -0.001487   (  0.000111    0.000006    0.000003 )
      -0.001860   -0.002939   -0.001950   (  0.000121    0.000007    0.000003 )
      -0.005569   -0.000060    0.000169   (  0.000040    0.000002    0.000001 )
   M - matrix:
       0.000036    0.000008    0.000002   (  0.000001    0.000001    0.000000 )
       0.000008    0.000022    0.000001   (  0.000001    0.000001    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.40(11)  5.58(12)  10.4(2)       
      92(2)     98(2)     105(2)   
      V = 244(9) 
UB fit with 36 obs out of 309 (total:309,skipped:0) (11.65%)
   UB - matrix:
       0.000483    0.003512   -0.001454   (  0.000052    0.000110    0.000017 )
      -0.002089   -0.003088   -0.001950   (  0.000069    0.000145    0.000022 )
      -0.005585    0.000088    0.000208   (  0.000111    0.000235    0.000036 )
   M - matrix:
       0.000036    0.000008    0.000002   (  0.000001    0.000001    0.000000 )
       0.000008    0.000022    0.000001   (  0.000001    0.000001    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.40(11)  5.58(12)  10.4(2)       
      92(2)     98(2)     105(2)   
      V = 244(9) 
UB fit with 37 obs out of 309 (total:309,skipped:0) (11.97%)
   UB - matrix:
       0.000550    0.003702   -0.001421   (  0.000055    0.000106    0.000016 )
      -0.002106   -0.003137   -0.001959   (  0.000063    0.000123    0.000018 )
      -0.005537    0.000223    0.000232   (  0.000103    0.000200    0.000029 )
   M - matrix:
       0.000035    0.000007    0.000002   (  0.000001    0.000001    0.000000 )
       0.000007    0.000024    0.000001   (  0.000001    0.000001    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.40(10)  5.35(10)  10.44(18)       
      93(1)     97(2)     104(2)     
      V = 236(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 36 obs out of 309 (total:309,skipped:0) (11.65%)
   UB - matrix:
       0.000483    0.003512   -0.001454   (  0.000052    0.000110    0.000017 )
      -0.002089   -0.003088   -0.001950   (  0.000069    0.000145    0.000022 )
      -0.005585    0.000088    0.000208   (  0.000111    0.000235    0.000036 )
   M - matrix:
       0.000036    0.000008    0.000002   (  0.000001    0.000001    0.000000 )
       0.000008    0.000022    0.000001   (  0.000001    0.000001    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.40(11)  5.58(12)  10.4(2)       
      92(2)     98(2)     105(2)   
      V = 244(9) 
   UB - matrix:
       0.000550    0.003702   -0.001421   (  0.000055    0.000106    0.000016 )
      -0.002106   -0.003137   -0.001959   (  0.000063    0.000123    0.000018 )
      -0.005537    0.000223    0.000232   (  0.000103    0.000200    0.000029 )
   M - matrix:
       0.000035    0.000007    0.000002   (  0.000001    0.000001    0.000000 )
       0.000007    0.000024    0.000001   (  0.000001    0.000001    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 39 obs out of 309 (total:309,skipped:0) (12.62%)
    unit cell:
       4.40(10)  5.35(10)  10.44(18)       
      93(1)     97(2)     104(2)     
      V = 236(8) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:03:12 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:12 2024)
*******************************************************************************************************

Bravais lattice type: P
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
1166 peak locations are merged to 309 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 309 unindexed peaks to the CrysAlis peak table (309 with profile info)

   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000242    0.000259    0.000322 )
      -0.002065   -0.003143   -0.001817   (  0.000118    0.000126    0.000157 )
      -0.005910   -0.000145   -0.000156   (  0.000201    0.000215    0.000267 )
   M - matrix:
       0.000040    0.000011    0.000004   (  0.000002    0.000002    0.000002 )
       0.000011    0.000025    0.000001   (  0.000002    0.000002    0.000001 )
       0.000004    0.000001    0.000005   (  0.000002    0.000001    0.000001 )
UB fit with 36 obs out of 309 (total:309,skipped:0) (11.65%)
    unit cell:
       4.36(19)   5.3(5)  12(1)       
      92(7)     104(6)   109(6) 
      V = 258(30) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 44 anorthic/triclinic P

	12.621 %(39/309)

       4.40(10)  5.35(10)  10.44(18)       
      93(1)     97(2)     104(2)     
      V = 236(8) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 14:03:12 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:03:13 2024)
ID: 16048; threads 63; handles 1574; mem 603960.00 (5980920.00)kB; time: 3d 2h 7m 17s

MEMORY INFO: Memory PF:12389.0, Ph:7216.0, V:5840.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:589.6,peak PF: 966.5, WS: 212.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.2 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12391.0, Ph:7216.0, V:5842.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:591.4,peak PF: 966.5, WS: 214.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.2 (#1018),V:29.2 (#34)
MEMORY INFO: Tracker: RED 32.0 (#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!
 
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 14:03:13 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto
Data reduction with automatic settings
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000242    0.000259    0.000322 )
      -0.002065   -0.003143   -0.001817   (  0.000118    0.000126    0.000157 )
      -0.005910   -0.000145   -0.000156   (  0.000201    0.000215    0.000267 )
      4.35597 (    0.19377 )     5.29325 (    0.49963 )    12.28018 (    1.04386 )
     92.36648 (    7.39694 )   104.25979 (    6.31494 )   108.65884 (    6.42183 )
  V =       257.77
Selected cell (from UM rr/UM ttt/UM f):
44     4.3560     5.2933    12.2802    92.3665   104.2598   108.6588         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 4.35597 5.29325 12.28018 92.36648 104.25979 108.65884
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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 14:03:13 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000242    0.000259    0.000322 )
      -0.002065   -0.003143   -0.001817   (  0.000118    0.000126    0.000157 )
      -0.005910   -0.000145   -0.000156   (  0.000201    0.000215    0.000267 )
   M - matrix:
       0.000040    0.000011    0.000004   (  0.000002    0.000002    0.000002 )
       0.000011    0.000025    0.000001   (  0.000002    0.000002    0.000001 )
       0.000004    0.000001    0.000005   (  0.000002    0.000001    0.000001 )
    unit cell:
       4.36(19)   5.3(5)  12(1)       
      92(7)     104(6)   109(6) 
      V = 258(30) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_120.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.rpb
PROFFITPEAK info: 961 peaks in the peak location table
UB fit with 25 obs out of 312 (total:312,skipped:0) (8.01%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000242    0.000259    0.000322 )
      -0.002065   -0.003143   -0.001817   (  0.000118    0.000126    0.000157 )
      -0.005910   -0.000145   -0.000156   (  0.000201    0.000215    0.000267 )
   M - matrix:
       0.000043    0.000015    0.000005   (  0.000001    0.000001    0.000000 )
       0.000015    0.000028    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.37(6)   5.25(11)  12.2(2)       
      98(2)    104(2)     112(2)   
      V = 245(7) 
********************** 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 25 obs out of 312 (total:312,skipped:0) (8.01%)
   UB - matrix:
       0.000906    0.004018   -0.000972   (  0.000047    0.000076    0.000055 )
      -0.002121   -0.003430   -0.001946   (  0.000027    0.000043    0.000032 )
      -0.006110   -0.000604   -0.000213   (  0.000063    0.000102    0.000074 )
   M - matrix:
       0.000043    0.000015    0.000005   (  0.000001    0.000001    0.000000 )
       0.000015    0.000028    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.37(6)   5.25(11)  12.2(2)       
      98(2)    104(2)     112(2)   
      V = 245(7) 
OTKP changes: 24 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 13 pars)...
OTKP changes: 24 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 9 pars)...
UB fit with 27 obs out of 312 (total:312,skipped:0) (8.65%)
   UB - matrix:
       0.000906    0.004018   -0.000972   (  0.000047    0.000076    0.000055 )
      -0.002121   -0.003430   -0.001946   (  0.000027    0.000043    0.000032 )
      -0.006110   -0.000604   -0.000213   (  0.000063    0.000102    0.000074 )
   M - matrix:
       0.000046    0.000014    0.000006   (  0.000002    0.000001    0.000001 )
       0.000014    0.000025    0.000002   (  0.000001    0.000001    0.000001 )
       0.000006    0.000002    0.000006   (  0.000001    0.000001    0.000000 )
    unit cell:
       4.36(16)   5.51(18)  11.4(4)       
      90(3)     111(4)     113(4)   
      V = 233(13) 
OTKP changes: 24 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: 26 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 9 pars)...
312 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Run 1 Omega scan: (-63.000 - -20.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 544 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.rpb
2 of 11 peaks identified as outliers and rejected
9 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
9 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
9 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.43- 1.43  |         1    |    0.123 ( 0.000)   |    0.050 ( 0.000)   |    1.742 ( 0.000)   |
  1.35- 1.35  |         1    |    0.056 ( 0.000)   |    0.033 ( 0.000)   |    1.091 ( 0.000)   |
  1.35- 1.35  |         1    |    0.076 ( 0.000)   |    0.025 ( 0.000)   |    0.287 ( 0.000)   |
  1.34- 1.34  |         1    |    0.023 ( 0.000)   |    0.025 ( 0.000)   |    0.937 ( 0.000)   |
  1.33- 1.33  |         1    |    0.031 ( 0.000)   |    0.039 ( 0.000)   |    0.368 ( 0.000)   |
  1.33- 1.33  |         1    |    0.022 ( 0.000)   |    0.032 ( 0.000)   |    0.313 ( 0.000)   |
  1.32- 1.32  |         1    |    0.043 ( 0.000)   |    0.035 ( 0.000)   |    0.561 ( 0.000)   |
  1.31- 1.31  |         1    |    0.029 ( 0.000)   |    0.040 ( 0.000)   |    1.552 ( 0.000)   |
  1.28- 1.28  |         1    |    0.174 ( 0.000)   |    0.029 ( 0.000)   |    1.679 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.43- 1.28  |         9    |    0.064 ( 0.049)   |    0.034 ( 0.008)   |    0.948 ( 0.565)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - -20.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 544 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.rpb
2 of 11 peaks identified as outliers and rejected
9 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
9 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
9 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.43- 1.43  |         1    |    0.123 ( 0.000)   |    0.050 ( 0.000)   |    1.742 ( 0.000)   |
  1.35- 1.35  |         1    |    0.056 ( 0.000)   |    0.033 ( 0.000)   |    1.091 ( 0.000)   |
  1.35- 1.35  |         1    |    0.076 ( 0.000)   |    0.025 ( 0.000)   |    0.287 ( 0.000)   |
  1.34- 1.34  |         1    |    0.023 ( 0.000)   |    0.025 ( 0.000)   |    0.937 ( 0.000)   |
  1.33- 1.33  |         1    |    0.031 ( 0.000)   |    0.039 ( 0.000)   |    0.368 ( 0.000)   |
  1.33- 1.33  |         1    |    0.022 ( 0.000)   |    0.032 ( 0.000)   |    0.313 ( 0.000)   |
  1.32- 1.32  |         1    |    0.043 ( 0.000)   |    0.035 ( 0.000)   |    0.561 ( 0.000)   |
  1.31- 1.31  |         1    |    0.029 ( 0.000)   |    0.040 ( 0.000)   |    1.552 ( 0.000)   |
  1.28- 1.28  |         1    |    0.174 ( 0.000)   |    0.029 ( 0.000)   |    1.679 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.43- 1.28  |         9    |    0.064 ( 0.049)   |    0.034 ( 0.008)   |    0.948 ( 0.565)   |

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- 1.0  |         1    |    0.123 ( 0.000)   |    0.050 ( 0.000)   |    1.742 ( 0.000)   |
  1.1- 1.1  |         1    |    0.056 ( 0.000)   |    0.033 ( 0.000)   |    1.091 ( 0.000)   |
  1.1- 1.1  |         1    |    0.076 ( 0.000)   |    0.025 ( 0.000)   |    0.287 ( 0.000)   |
  1.1- 1.1  |         1    |    0.023 ( 0.000)   |    0.025 ( 0.000)   |    0.937 ( 0.000)   |
  1.1- 1.1  |         1    |    0.031 ( 0.000)   |    0.039 ( 0.000)   |    0.368 ( 0.000)   |
  1.1- 1.1  |         1    |    0.022 ( 0.000)   |    0.032 ( 0.000)   |    0.313 ( 0.000)   |
  1.1- 1.1  |         1    |    0.043 ( 0.000)   |    0.035 ( 0.000)   |    0.561 ( 0.000)   |
  1.1- 1.1  |         1    |    0.029 ( 0.000)   |    0.040 ( 0.000)   |    1.552 ( 0.000)   |
  1.1- 1.1  |         1    |    0.174 ( 0.000)   |    0.029 ( 0.000)   |    1.679 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.1  |         9    |    0.064 ( 0.049)   |    0.034 ( 0.008)   |    0.948 ( 0.565)   |

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       217 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:       223 lp-corr:         3
Maximum peak integral for reflections I/sig<=  10000 - raw:       223 lp-corr:         3
PROFFITPEAK - Finished at Thu Sep 19 14:03:16 2024
PROFFITMAIN - Started at Thu Sep 19 14:03:16 2024

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-63.000 - -20.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 639 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:9,pRefineOrientODX_CRY)
UB fit with 0 obs out of 9 (total:9,skipped:0) (0.00%)
    unit cell:
       4.36(16)   5.29(18)  12.3(4)       
      92(3)     104(4)     109(4)   
      V = 258(15) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_120.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 7 reflections under beam stop or inside a detector rejection region
 20 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:1,count:9,pRefineOrientODX_CRY)
UB fit with 1 obs out of 9 (total:9,skipped:0) (11.11%)
    unit cell:
       4.36(10)   5.29(9)  12.3(9)       
      92(3)     104(4)    109(2)   
      V = 258(20) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Discarded reflections of currently worked up meta piece:
 7 reflections under beam stop or inside a detector rejection region
 20 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.rrpprof
463 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:03:17 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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: (-63.000 - -20.750,169 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=-1763.0000 max=531.0000
PROFFIT INFO: signal sum lp corr: min=-1.2878 max=6.1441
PROFFIT INFO: background sum: min=1.0000 max=9453.0000
PROFFIT INFO: background sum sig2: min=86.0000 max=5720.0000
PROFFIT INFO: num of signal pixels: min=86 max=486
PROFFIT INFO: Inet: min=-476.1004 max=6144.1089
PROFFIT INFO: sig(Inet): min=10.3904 max=365.1691
PROFFIT INFO: Inet/sig(Inet): min=-2.55 max=16.83
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      242     423     456     460     460     460     460     461     461     461     461
Percent     52.5    91.8    98.9    99.8    99.8    99.8    99.8   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          463    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          463    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6144-       219            46           451.09           1.65       2.17
       219-       129            46           168.04           0.74       0.00
       127-        77            46            99.45           0.49       0.00
        77-        26            46            49.14           0.24       0.00
        26-       -15            46            11.59           0.03       0.00
       -16-       -38            46           -25.09          -0.16       0.00
       -38-       -73            46           -54.25          -0.26       0.00
       -73-      -121            46           -98.62          -0.48       0.00
      -121-      -185            46          -147.70          -0.71       0.00
      -185-      -476            47          -262.73          -1.20       0.00
------------------------------------------------------------------------------------
      6144-      -476           461            18.48           0.03       0.22
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.66            46           110.10           0.18        2.17
      1.64-      1.37            46            10.12           0.04        0.00
      1.36-      1.20            46           -12.03          -0.10        0.00
      1.19-      1.09            46           -36.70          -0.17        0.00
      1.08-      1.01            46             8.32           0.02        0.00
      1.01-      0.94            46            39.23           0.19        0.00
      0.94-      0.90            46             6.25          -0.01        0.00
      0.90-      0.86            46            36.16           0.14        0.00
      0.86-      0.83            46            35.43           0.14        0.00
      0.83-      0.80            47           -11.43          -0.10        0.00
------------------------------------------------------------------------------------
      5.90-      0.80           461            18.48           0.03        0.22
 
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-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat
Started at Thu Sep 19 14:03:17 2024
Sorting 461 observations
1 unique observations with >     7.00 F2/sig(F2)
461 observations in 1 runs
Run #  start #  end #  total #
    1       2     166     165
Total number of frames 165
Maximum number of 1 frame scales suggested for reliable scaling
Glued frame scales: 165 frame = 1 scale
461 observations in 1 runs
Run #  start #  end #  total #
    1       0       1       2
Total number of frames 2
1 observations >     7.00 F2/sig(F2)
1 observations in 1 runs
Run #  start #  end #  total #
    1       0       0       1
Total number of frames 1
Removing 'redundancy=1' reflections
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-476.1004 max=6144.1089
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=10.3904 max=365.1691

******************************************************************************
*                 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-53-75NH225CH3\exp_7302\exp_7302_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:3/167
461 reflections read from tmp file
17 reflections are rejected (2 as outliers, 15 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    222

Initial Chi^2=   0.55502
Cycle 1, Chi^2=   0.98790
Current error model SIG(F2)^2 =   0.49*(I_RAW + I_BACK)+(0.59467*<F2>)^2
Cycle 2, Chi^2=   0.99954
Current error model SIG(F2)^2 =   0.48*(I_RAW + I_BACK)+(0.60534*<F2>)^2
Cycle 3, Chi^2=   0.99999
Current error model SIG(F2)^2 =   0.48*(I_RAW + I_BACK)+(0.60781*<F2>)^2
Final Chi^2=   0.99999
Final error model SIG(F2)^2 =   0.48*(I_RAW + I_BACK)+(0.60781*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6144-       219            46           451.09           1.71       2.17
       219-       129            46           168.04           0.99       0.00
       127-        77            46            99.45           0.64       0.00
        77-        26            46            49.14           0.33       0.00
        26-       -15            46            11.59           0.05       0.00
       -16-       -38            46           -25.09          -0.19       0.00
       -38-       -73            46           -54.25          -0.33       0.00
       -73-      -121            46           -98.62          -0.61       0.00
      -121-      -185            46          -147.70          -0.85       0.00
      -185-      -476            47          -262.73          -1.34       0.00
------------------------------------------------------------------------------------
      6144-      -476           461            18.48           0.04       0.22
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.66            46           110.10          -0.07        2.17
      1.64-      1.37            46            10.12           0.09        0.00
      1.36-      1.20            46           -12.03          -0.08        0.00
      1.19-      1.09            46           -36.70          -0.17        0.00
      1.08-      1.01            46             8.32           0.06        0.00
      1.01-      0.94            46            39.23           0.24        0.00
      0.94-      0.90            46             6.25           0.01        0.00
      0.90-      0.86            46            36.16           0.20        0.00
      0.86-      0.83            46            35.43           0.17        0.00
      0.83-      0.80            47           -11.43          -0.08        0.00
------------------------------------------------------------------------------------
      5.90-      0.80           461            18.48           0.04        0.22
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.66            46           110.10          -0.07        2.17
      5.90-      1.37            92            60.11           0.01        1.09
      5.90-      1.20           138            36.07          -0.02        0.72
      5.90-      1.09           184            17.87          -0.06        0.54
      5.90-      1.01           230            15.96          -0.03        0.43
      5.90-      0.94           276            19.84           0.01        0.36
      5.90-      0.90           322            17.90           0.01        0.31
      5.90-      0.86           368            20.18           0.04        0.27
      5.90-      0.83           414            21.88           0.05        0.24
      5.90-      0.80           461            18.48           0.04        0.22
------------------------------------------------------------------------------------
      5.90-      0.80           461            18.48           0.04        0.22
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:6144.109,used system gain:1.0)!

Without outlier rejection...
Rint      0.900; Rsigma      1.269:  data 461  -> merged 238
With outlier rejection (microED)...
Rint      0.783; Rsigma      1.269:  data 461  -> merged 238
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (4.356, 5.293, 12.280), (alpha, beta, gamma) = (92.367, 104.261, 108.658)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800290, 5.899745


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

   range              data     theory  redun    '%'       total
  12.28 -    1.73       19      106     2.00    17.92       38
   1.73 -    1.37       25      106     1.92    23.58       48
   1.37 -    1.20       22      106     1.91    20.75       42
   1.20 -    1.08       27      106     2.00    25.47       54
   1.08 -    1.01       20      106     1.95    18.87       39
   1.01 -    0.95       21      106     1.90    19.81       40
   0.95 -    0.90       24      106     1.92    22.64       46
   0.90 -    0.86       22      106     1.86    20.75       41
   0.86 -    0.83       24      106     1.92    22.64       46
   0.83 -    0.80       23      111     1.96    20.72       45
 ---------------------------------------------------------------
  12.28 -    0.80      227     1065     1.93    21.31      439
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:03:17 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: 

   4.355978   5.293243  12.280167  92.3669 104.2609 108.6580 

     439 Reflections read from file exp_7302_auto.hkl

      44 Reflections used for space-group determination (up to diffraction limit of 1.66A); mean (I/sigma) =    0.18


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


N (total) =           0     20     22     26     18     34     34     28     44


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


Mean intensity =    0.0    0.1   29.3   22.7   33.7   18.2   14.3   20.0   11.1


Mean int/sigma =    0.0   -0.0    0.7    0.5    0.8    0.4    0.2    0.4    0.2

Lattice type: A chosen          Volume:       257.77

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       4.356    5.293    6.464   98.89  107.99  108.66 

Niggli form:     a.a =    18.975      b.b =    28.018      c.c =    41.784
                 b.c =    -5.291      a.c =    -8.698      a.b =    -7.376 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.918 [    12] Vol =    128.9
Cell:    4.356   5.293   6.464   98.89  107.99  108.66    Volume:       128.88
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  1.0000  0.5000  0.5000

Option [44] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     12     14     14     12     20     16     16     44


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


Mean intensity =    0.0  -10.2   40.2   44.0   45.0   26.4   32.2   -7.4   11.1


Mean int/sigma =    0.0   -0.6    0.9    1.1    1.0    0.5    0.6   -0.4    0.2


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.555 [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    0.918       12

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.18 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   4.355978   5.293243   6.464052  98.8949 107.9929 108.6580
ZERR    4.00   0.097157   0.092945   0.069525   4.2479   4.7368   1.8013
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 4.3560 5.2932 6.4640 98.8949 107.9929 108.6580
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 232,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 129
Resolution range: ( 5.900 - 0.800)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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  
-----------------------------------------------------------------------------------------------------------------
      3205-      127       59       59        31       1.9         288.74       0.97    0.805    0.805    1.204
       127-       83       45       45        23       2.0         100.76       0.59    0.728    0.728    1.356
        83-       47       46       46        23       2.0          65.59       0.43    0.825    0.825    1.785
        47-       19       45       45        23       2.0          34.97       0.22    0.917    0.917    3.713
        19-        0       46       46        23       2.0           9.41       0.06    0.993    0.993   15.274
         0-      -24       40       40        23       1.7         -12.85      -0.11    0.990    0.990    0.000
       -24-      -57       45       45        23       2.0         -37.51      -0.26    0.859    0.859    0.000
       -57-      -87       46       46        23       2.0         -71.31      -0.43    0.769    0.769    0.000
       -87-     -124       44       44        23       1.9        -103.51      -0.58    0.733    0.733    0.000
      -124-     -299       45       45        23       2.0        -178.59      -0.86    0.475    0.475    0.000
-----------------------------------------------------------------------------------------------------------------
      3205-     -299      461      461       238       1.9          18.48       0.04    0.783    0.783    8.296
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73       40       40       20                2.0         124.37     -0.09     0.817    0.817    2.862    0.085
  1.73- 1.37       52       52       27                1.9          10.68      0.09     0.812    0.812   12.017   -0.196
  1.37- 1.20       44       44       23                1.9         -13.50     -0.09     0.805    0.805    0.000   -0.121
  1.20- 1.08       54       54       27                2.0         -25.69     -0.11     0.794    0.794    0.000   -0.130
  1.08- 1.01       41       41       21                2.0           1.79      0.02     0.785    0.785   60.183   -0.069
  1.01- 0.95       44       44       23                1.9          39.13      0.24     0.747    0.747    3.622   -0.195
  0.95- 0.90       50       50       26                1.9          20.06      0.08     0.830    0.830    5.283   -0.312
  0.90- 0.86       43       43       23                1.9          25.11      0.15     0.720    0.720    5.101   -0.075
  0.86- 0.83       48       48       25                1.9          31.44      0.15     0.662    0.662    3.201    0.214
  0.83- 0.80       45       45       23                2.0          -9.26     -0.07     0.799    0.799    0.000   -0.326
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80      461      461      238                1.9          18.48      0.04     0.783    0.783    8.296    0.026
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73       40      106       20    18.9        2.0         124.37     -0.12     0.817    0.817    2.862    0.085
  1.73- 1.37       52      106       27    25.5        1.9          10.68      0.12     0.812    0.812   12.017   -0.196
  1.37- 1.20       44      106       23    21.7        1.9         -13.50     -0.13     0.805    0.805    0.000   -0.121
  1.20- 1.08       54      106       27    25.5        2.0         -25.69     -0.16     0.794    0.794    0.000   -0.130
  1.08- 1.01       41      106       21    19.8        2.0           1.79      0.03     0.785    0.785   60.183   -0.069
  1.01- 0.95       44      106       23    21.7        1.9          39.13      0.33     0.747    0.747    3.622   -0.195
  0.95- 0.90       50      106       26    24.5        1.9          20.06      0.12     0.830    0.830    5.283   -0.312
  0.90- 0.86       43      106       23    21.7        1.9          25.11      0.22     0.720    0.720    5.101   -0.075
  0.86- 0.83       48      106       25    23.6        1.9          31.44      0.20     0.662    0.662    3.201    0.214
  0.83- 0.80       45      110       23    20.9        2.0          -9.26     -0.09     0.799    0.799    0.000   -0.326
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80      461     1064      238    22.4        1.9          18.48      0.05     0.783    0.783    8.296    0.026
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
? singular matrix due to nobs<3 (nobs:1,count:9,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7302/exp_7302_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 439 reflections on 169 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 913 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 735 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 14:03:17 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

Process information (Thu Sep 19 14:03:22 2024)
ID: 16048; threads 63; handles 1574; mem 754808.00 (6136920.00)kB; time: 3d 2h 7m 26s

MEMORY INFO: Memory PF:12518.0, Ph:7348.0, V:5993.0;  
MEMORY INFO: Process info - Handles: 1574, Memory: PF:738.0,peak PF: 966.5, WS: 360.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:180.0 (#36)
MEMORY INFO: Tracker: RED 182.8 (#17)
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 14:03:22 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.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  388.23331 Y  193.38850
   - 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_7302\exp_7302.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:22 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: 1490 peaks in the peak location table
1490 peak locations are merged to 406 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 406 unindexed peaks to the CrysAlis peak table (406 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:23 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
357 peak differences on 169 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726747403!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 357(sub) 357(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:   2 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTTSOLUTION  1:   3 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:   4 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTTSOLUTION  1:   5 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:   6 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTTSOLUTION  1:   7 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:   8 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:  10 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTTSOLUTION  1:  11 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:  12 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:  14 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
UM TTTSOLUTION  1:  15 18(sub) 24(all), aP(31, 0)    2.02    2.12   13.84  88.58  89.36  77.49 pr:     57.74, r:      57.74
UM TTTSOLUTION  2:  16 21(sub) 20(all), aP(31, 0)    2.05    3.06   13.65  85.24  87.73  81.27 pr:     84.18, r:      84.18
Peak table: 357(sub) 357(all)
Best cell:    18 indexed, Niggli aP(31, 0):     2.02     2.12    13.84    88.58    89.36    77.49 prim:     57.74, red:      57.74
Make subset: 0.00002
Make T-vectors: 0.09268
Make unit cell: 0.05232
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 357 (total:357,skipped:0) (5.60%)
   UB - matrix:
      -0.012709    0.003332    0.000038   (  0.000116    0.000097    0.000097 )
       0.000771    0.011658    0.000065   (  0.000094    0.000079    0.000079 )
      -0.000164    0.000765   -0.001812   (  0.000187    0.000157    0.000157 )
   M - matrix:
       0.000166   -0.000030   -0.000001   (  0.000012    0.000007    0.000000 )
      -0.000030    0.000154   -0.000000   (  0.000007    0.000007    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       1.99(7)  2.06(5) 13.88(4)       
      88.6(10) 88.3(10) 79(3)    
      V = 56(3) 
UB fit with 20 obs out of 357 (total:357,skipped:0) (5.60%)
   UB - matrix:
      -0.012833    0.003339    0.000075   (  0.000477    0.000278    0.000029 )
       0.001063    0.011938    0.000061   (  0.000507    0.000296    0.000030 )
      -0.000176    0.000773   -0.001806   (  0.000071    0.000041    0.000004 )
   M - matrix:
       0.000166   -0.000030   -0.000001   (  0.000012    0.000007    0.000000 )
      -0.000030    0.000154   -0.000000   (  0.000007    0.000007    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       1.99(7)  2.06(5) 13.88(4)       
      88.6(10) 88.3(10) 79(3)    
      V = 56(3) 
UB fit with 24 obs out of 357 (total:357,skipped:0) (6.72%)
   UB - matrix:
      -0.012864    0.003371    0.000094   (  0.000537    0.000312    0.000022 )
       0.001038    0.011963    0.000075   (  0.000485    0.000282    0.000020 )
      -0.000189    0.000787   -0.001799   (  0.000075    0.000044    0.000003 )
   M - matrix:
       0.000167   -0.000031   -0.000001   (  0.000014    0.000007    0.000000 )
      -0.000031    0.000155   -0.000000   (  0.000007    0.000007    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       1.98(8)  2.05(5) 13.93(3)       
      89.1(7)  87.9(8)  79(3)    
      V = 56(3) 
UM TTT INFO: Volume check skipped as axes <=2A (1.9833,2.0545,13.9325)
Primitive unit cell refinement
UB fit with 20 obs out of 357 (total:357,skipped:0) (5.60%)
   UB - matrix:
      -0.012833    0.003339    0.000075   (  0.000477    0.000278    0.000029 )
       0.001063    0.011938    0.000061   (  0.000507    0.000296    0.000030 )
      -0.000176    0.000773   -0.001806   (  0.000071    0.000041    0.000004 )
   M - matrix:
       0.000166   -0.000030   -0.000001   (  0.000012    0.000007    0.000000 )
      -0.000030    0.000154   -0.000000   (  0.000007    0.000007    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       1.99(7)  2.06(5) 13.88(4)       
      88.6(10) 88.3(10) 79(3)    
      V = 56(3) 
   UB - matrix:
      -0.012864    0.003371    0.000094   (  0.000537    0.000312    0.000022 )
       0.001038    0.011963    0.000075   (  0.000485    0.000282    0.000020 )
      -0.000189    0.000787   -0.001799   (  0.000075    0.000044    0.000003 )
   M - matrix:
       0.000167   -0.000031   -0.000001   (  0.000014    0.000007    0.000000 )
      -0.000031    0.000155   -0.000000   (  0.000007    0.000007    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 357 (total:357,skipped:0) (7.84%)
    unit cell:
       1.98(8)  2.05(5) 13.93(3)       
      89.1(7)  87.9(8)  79(3)    
      V = 56(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 42 obs out of 406 (total:406,skipped:0) (10.34%)
    unit cell:
       1.98(8)  2.05(5) 13.93(3)       
      89.1(7)  87.9(8)  79(3)    
      V = 56(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 42 obs out of 406 (total:406,skipped:0) (10.34%)
    unit cell:
       1.98(8)  2.05(5) 13.93(3)       
      89.1(7)  87.9(8)  79(3)    
      V = 56(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 42 obs out of 406 (total:406,skipped:0) (10.34%)
    unit cell:
       1.98(8)  2.05(5) 13.93(3)       
      89.1(7)  87.9(8)  79(3)    
      V = 56(3) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 388.23, 193.39; start indexation (full peak table): 6.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 7.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 9.0%
 New detector origin: x=382.535 y=201.397 (8.3% indexed)
 New detector origin: x=385.018 y=202.668 (8.8% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 8.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 9.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 12.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 9.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 8.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 10.1%
FINDCENTERHKLSHIFT INFO: indexation on full set 6.7%; starting indexation 6.9%
FINDCENTERHKLSHIFT INFO: final x, y: 388.23, 193.39

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 27 obs out of 406 (total:406,skipped:0) (6.65%)
    unit cell:
       1.98(6)  2.05(5) 13.93(2)       
      89.1(7)  87.9(7)  79(2)    
      V = 56(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 27 obs out of 406 (total:406,skipped:0) (6.65%)
    unit cell:
       1.98(6)  2.05(5) 13.93(2)       
      89.1(7)  87.9(7)  79(2)    
      V = 56(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:03:23 2024)
*******************************************************************************************************

Bravais lattice type: P
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1490 peak locations are merged to 406 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 406 unindexed peaks to the CrysAlis peak table (406 with profile info)

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 27 obs out of 406 (total:406,skipped:0) (6.65%)
    unit cell:
       1.98(6)  2.05(5) 13.93(2)       
      89.1(7)  87.9(7)  79(2)    
      V = 56(2) 
AUTO INFO: Finished at Thu Sep 19 14:03:23 2024
UB fit with 44 obs out of 406 (total:406,skipped:0) (10.84%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000422    0.000272    0.000019 )
      -0.002065   -0.003143   -0.001817   (  0.000425    0.000274    0.000019 )
      -0.005910   -0.000145   -0.000156   (  0.000062    0.000040    0.000003 )
   M - matrix:
       0.000042    0.000012    0.000006   (  0.000001    0.000000    0.000000 )
       0.000012    0.000026    0.000003   (  0.000000    0.000001    0.000000 )
       0.000006    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.40(5)   5.31(12)  12.3(2)       
      99(2)    110(1)     107(1)   
      V = 249(8) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:03:24 2024)
ID: 16048; threads 63; handles 1574; mem 758728.00 (6136920.00)kB; time: 3d 2h 7m 28s

MEMORY INFO: Memory PF:12527.0, Ph:7349.0, V:5996.0;  
MEMORY INFO: Process info - Handles: 1575, Memory: PF:743.9,peak PF: 966.5, WS: 366.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:180.0 (#36)
MEMORY INFO: Tracker: RED 182.8 (#17)
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:12526.0, Ph:7348.0, V:5994.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:742.7,peak PF: 966.5, WS: 365.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:181.8 (#37)
MEMORY INFO: Tracker: RED 184.6 (#18)
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 14:03:24 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto
Data reduction with automatic settings
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000422    0.000272    0.000019 )
      -0.002065   -0.003143   -0.001817   (  0.000425    0.000274    0.000019 )
      -0.005910   -0.000145   -0.000156   (  0.000062    0.000040    0.000003 )
      4.35597 (    0.05403 )     5.29325 (    0.23564 )    12.28018 (    0.47776 )
     92.36648 (    3.41184 )   104.25979 (    4.43291 )   108.65884 (    4.44693 )
  V =       257.77
Selected cell (from UM rr/UM ttt/UM f):
31     4.3560     5.2933    12.2802    92.3665   104.2598   108.6588         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 4.35597 5.29325 12.28018 92.36648 104.25979 108.65884
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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 14:03:24 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000422    0.000272    0.000019 )
      -0.002065   -0.003143   -0.001817   (  0.000425    0.000274    0.000019 )
      -0.005910   -0.000145   -0.000156   (  0.000062    0.000040    0.000003 )
   M - matrix:
       0.000042    0.000012    0.000006   (  0.000001    0.000000    0.000000 )
       0.000012    0.000026    0.000003   (  0.000000    0.000001    0.000000 )
       0.000006    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(5)   5.3(2)  12.3(5)       
      92(3)    104(4)   109(4)   
      V = 258(15) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=162, end=211,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_162.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.rpb
PROFFITPEAK info: 1243 peaks in the peak location table
UB fit with 32 obs out of 394 (total:394,skipped:0) (8.12%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000422    0.000272    0.000019 )
      -0.002065   -0.003143   -0.001817   (  0.000425    0.000274    0.000019 )
      -0.005910   -0.000145   -0.000156   (  0.000062    0.000040    0.000003 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000001    0.000000 )
       0.000013    0.000027    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(6)   5.31(9)  12.28(18)       
      100(1)    107(2)    108(2)     
      V = 248(6) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
UB fit with 32 obs out of 394 (total:394,skipped:0) (8.12%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000098    0.000063    0.000085 )
      -0.002065   -0.003143   -0.001817   (  0.000066    0.000043    0.000058 )
      -0.005910   -0.000145   -0.000156   (  0.000167    0.000107    0.000145 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000001    0.000000 )
       0.000013    0.000027    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(6)   5.31(9)  12.28(18)       
      100(1)    107(2)    108(2)     
      V = 248(6) 
OTKP changes: 30 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 13 pars)...
OTKP changes: 33 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: 33 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: 33 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: 33 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: 33 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 36 obs out of 394 (total:394,skipped:0) (9.14%)
   UB - matrix:
       0.000974    0.003987   -0.000875   (  0.000035    0.000055    0.000044 )
      -0.002138   -0.003302   -0.002030   (  0.000027    0.000043    0.000034 )
      -0.006070   -0.000322   -0.000305   (  0.000056    0.000088    0.000070 )
   M - matrix:
       0.000043    0.000013    0.000006   (  0.000001    0.000001    0.000001 )
       0.000013    0.000026    0.000004   (  0.000001    0.000001    0.000000 )
       0.000006    0.000004    0.000005   (  0.000001    0.000000    0.000000 )
    unit cell:
        4.39(8)   5.44(11)  12.3(2)       
      102(2)    109(2)     107(2)   
      V = 251(8) 
OTKP changes: 33 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: 34 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 12 pars)...
OTKP changes: 34 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 11 pars)...
OTKP changes: 34 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 10 pars)...
OTKP changes: 34 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 10 pars)...
OTKP changes: 34 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 9 pars)...
394 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Run 1 Omega scan: (-63.000 - -10.250,211 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: 714 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=211, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=162, end=211,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_162.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.rpb
3 of 17 peaks identified as outliers and rejected
14 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
14 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
14 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.64- 4.64  |         1    |    0.036 ( 0.000)   |    0.036 ( 0.000)   |    1.529 ( 0.000)   |
  2.01- 2.01  |         1    |    0.039 ( 0.000)   |    0.041 ( 0.000)   |    0.571 ( 0.000)   |
  1.98- 1.98  |         1    |    0.041 ( 0.000)   |    0.036 ( 0.000)   |    1.038 ( 0.000)   |
  1.88- 1.88  |         1    |    0.046 ( 0.000)   |    0.036 ( 0.000)   |    3.337 ( 0.000)   |
  1.85- 1.85  |         1    |    0.172 ( 0.000)   |    0.041 ( 0.000)   |    3.410 ( 0.000)   |
  1.80- 1.80  |         1    |    0.040 ( 0.000)   |    0.034 ( 0.000)   |    0.722 ( 0.000)   |
  1.50- 1.50  |         1    |    0.079 ( 0.000)   |    0.024 ( 0.000)   |    1.463 ( 0.000)   |
  1.47- 1.47  |         1    |    0.022 ( 0.000)   |    0.068 ( 0.000)   |    2.034 ( 0.000)   |
  1.22- 1.22  |         1    |    0.063 ( 0.000)   |    0.036 ( 0.000)   |    0.858 ( 0.000)   |
  1.21- 1.05  |         5    |    0.089 ( 0.048)   |    0.082 ( 0.051)   |    1.274 ( 0.531)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.64- 1.05  |        14    |    0.070 ( 0.047)   |    0.054 ( 0.038)   |    1.524 ( 0.889)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - -10.250,211 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: 714 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=211, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=162, end=211,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_162.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.rpb
3 of 17 peaks identified as outliers and rejected
14 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
14 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
14 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.64- 4.64  |         1    |    0.036 ( 0.000)   |    0.036 ( 0.000)   |    1.529 ( 0.000)   |
  2.01- 2.01  |         1    |    0.039 ( 0.000)   |    0.041 ( 0.000)   |    0.571 ( 0.000)   |
  1.98- 1.98  |         1    |    0.041 ( 0.000)   |    0.036 ( 0.000)   |    1.038 ( 0.000)   |
  1.88- 1.88  |         1    |    0.046 ( 0.000)   |    0.036 ( 0.000)   |    3.337 ( 0.000)   |
  1.85- 1.85  |         1    |    0.172 ( 0.000)   |    0.041 ( 0.000)   |    3.410 ( 0.000)   |
  1.80- 1.80  |         1    |    0.040 ( 0.000)   |    0.034 ( 0.000)   |    0.722 ( 0.000)   |
  1.50- 1.50  |         1    |    0.079 ( 0.000)   |    0.024 ( 0.000)   |    1.463 ( 0.000)   |
  1.47- 1.47  |         1    |    0.022 ( 0.000)   |    0.068 ( 0.000)   |    2.034 ( 0.000)   |
  1.22- 1.22  |         1    |    0.063 ( 0.000)   |    0.036 ( 0.000)   |    0.858 ( 0.000)   |
  1.21- 1.05  |         5    |    0.089 ( 0.048)   |    0.082 ( 0.051)   |    1.274 ( 0.531)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.64- 1.05  |        14    |    0.070 ( 0.047)   |    0.054 ( 0.038)   |    1.524 ( 0.889)   |

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- 0.3  |         1    |    0.036 ( 0.000)   |    0.036 ( 0.000)   |    1.529 ( 0.000)   |
  0.7- 0.7  |         1    |    0.039 ( 0.000)   |    0.041 ( 0.000)   |    0.571 ( 0.000)   |
  0.7- 0.7  |         1    |    0.041 ( 0.000)   |    0.036 ( 0.000)   |    1.038 ( 0.000)   |
  0.8- 0.8  |         1    |    0.046 ( 0.000)   |    0.036 ( 0.000)   |    3.337 ( 0.000)   |
  0.8- 0.8  |         1    |    0.172 ( 0.000)   |    0.041 ( 0.000)   |    3.410 ( 0.000)   |
  0.8- 0.8  |         1    |    0.040 ( 0.000)   |    0.034 ( 0.000)   |    0.722 ( 0.000)   |
  1.0- 1.0  |         1    |    0.079 ( 0.000)   |    0.024 ( 0.000)   |    1.463 ( 0.000)   |
  1.0- 1.0  |         1    |    0.022 ( 0.000)   |    0.068 ( 0.000)   |    2.034 ( 0.000)   |
  1.2- 1.2  |         1    |    0.063 ( 0.000)   |    0.036 ( 0.000)   |    0.858 ( 0.000)   |
  1.2- 1.4  |         5    |    0.089 ( 0.048)   |    0.082 ( 0.051)   |    1.274 ( 0.531)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.4  |        14    |    0.070 ( 0.047)   |    0.054 ( 0.038)   |    1.524 ( 0.889)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.4716 b=0.50
 e2 dimension: a=0.4465 b=0.50
 e3 dimension: a=-0.3246 b=1.34

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Maximum peak integral for reflections I/sig<=    100 - raw:       924 lp-corr:         6
Maximum peak integral for reflections I/sig<=  10000 - raw:       924 lp-corr:         6
PROFFITPEAK - Finished at Thu Sep 19 14:03:27 2024
PROFFITMAIN - Started at Thu Sep 19 14:03:27 2024

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-63.000 - -10.250,211 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: 794 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:14,pRefineOrientODX_CRY)
UB fit with 0 obs out of 14 (total:14,skipped:0) (0.00%)
    unit cell:
       4.36(8)   5.29(10)  12.3(2)       
      92(2)    104(2)     109(2)   
      V = 258(8) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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=211, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=211, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=162, end=211,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_162.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_162.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 11 reflections under beam stop or inside a detector rejection region
 56 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:2,count:14,pRefineOrientODX_CRY)
UB fit with 2 obs out of 14 (total:14,skipped:0) (14.29%)
    unit cell:
       4.36(5)   5.29(5)  12.3(5)       
      92(2)    104(2)    109(1)   
      V = 258(11) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Discarded reflections of currently worked up meta piece:
 11 reflections under beam stop or inside a detector rejection region
 56 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.rrpprof
578 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:03:29 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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: (-63.000 - -10.250,211 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
13 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-5379.0000 max=912.0000
PROFFIT INFO: signal sum lp corr: min=-8.5390 max=4.5589
PROFFIT INFO: background sum: min=25.0000 max=25104.0000
PROFFIT INFO: background sum sig2: min=215.0000 max=14572.0000
PROFFIT INFO: num of signal pixels: min=210 max=1305
PROFFIT INFO: Inet: min=-1003.0446 max=4558.9058
PROFFIT INFO: sig(Inet): min=59.0316 max=520.9504
PROFFIT INFO: Inet/sig(Inet): min=-2.95 max=8.97
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      278     425     518     552     558     561     563     563     563     563     563
Percent     49.4    75.5    92.0    98.0    99.1    99.6   100.0   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          578    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          578    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      4559-       658            56          1102.60           2.70      19.64
       653-       419            56           519.91           1.43       0.00
       418-       271            56           344.83           1.05       0.00
       269-       138            56           197.12           0.58       0.00
       137-        20            56            70.16           0.23       0.00
        19-       -74            56           -35.83          -0.13       0.00
       -76-      -198            56          -135.93          -0.43       0.00
      -199-      -339            56          -266.94          -0.84       0.00
      -339-      -512            56          -414.52          -1.30       0.00
      -513-     -1003            59          -694.08          -2.07       0.00
------------------------------------------------------------------------------------
      4559-     -1003           563            64.67           0.11       1.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.93-      1.66            56           216.87           0.33       10.71
      1.64-      1.37            56           -16.69          -0.11        3.57
      1.37-      1.18            56            74.58           0.16        0.00
      1.18-      1.08            56            22.99           0.00        1.79
      1.08-      1.01            56            13.08          -0.01        0.00
      1.01-      0.95            56            89.81           0.24        0.00
      0.95-      0.91            56            33.93           0.04        0.00
      0.91-      0.86            56           162.75           0.42        1.79
      0.86-      0.83            56            30.47           0.08        0.00
      0.83-      0.80            59            21.22          -0.04        1.69
------------------------------------------------------------------------------------
      3.93-      0.80           563            64.67           0.11        1.95
 
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-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat
Started at Thu Sep 19 14:03:29 2024
Sorting 563 observations
0 unique observations with >     7.00 F2/sig(F2)
563 observations in 1 runs
Run #  start #  end #  total #
    1       3     207     205
Total number of frames 205
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-53-75NH225CH3\exp_7302\exp_7302_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:4/208
563 reflections read from tmp file
23 reflections are rejected (0 as outliers, 23 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    270

Initial Chi^2=   1.62804
Cycle 1, Chi^2=   1.00225
Current error model SIG(F2)^2 =   1.28*(I_RAW + I_BACK)+(0.59886*<F2>)^2
Cycle 2, Chi^2=   1.01224
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.33435*<F2>)^2
Cycle 3, Chi^2=   1.00018
Current error model SIG(F2)^2 =   1.34*(I_RAW + I_BACK)+(0.51127*<F2>)^2
Cycle 4, Chi^2=   1.00429
Current error model SIG(F2)^2 =   1.42*(I_RAW + I_BACK)+(0.38653*<F2>)^2
Cycle 5, Chi^2=   0.99916
Current error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.47561*<F2>)^2
Cycle 6, Chi^2=   1.00178
Current error model SIG(F2)^2 =   1.41*(I_RAW + I_BACK)+(0.41138*<F2>)^2
Cycle 7, Chi^2=   0.99932
Current error model SIG(F2)^2 =   1.38*(I_RAW + I_BACK)+(0.45778*<F2>)^2
Cycle 8, Chi^2=   1.00081
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.42416*<F2>)^2
Cycle 9, Chi^2=   0.99958
Current error model SIG(F2)^2 =   1.39*(I_RAW + I_BACK)+(0.44853*<F2>)^2
Cycle 10, Chi^2=   1.00039
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.43084*<F2>)^2
Final Chi^2=   1.00039
Final error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.43084*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      4559-       658            56          1102.60           1.84       5.36
       653-       419            56           519.91           1.15       0.00
       418-       271            56           344.83           0.85       0.00
       269-       138            56           197.12           0.47       0.00
       137-        20            56            70.16           0.18       0.00
        19-       -74            56           -35.83          -0.10       0.00
       -76-      -198            56          -135.93          -0.34       0.00
      -199-      -339            56          -266.94          -0.65       0.00
      -339-      -512            56          -414.52          -0.96       0.00
      -513-     -1003            59          -694.08          -1.43       0.00
------------------------------------------------------------------------------------
      4559-     -1003           563            64.67           0.09       0.53
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.93-      1.66            56           216.87           0.08        3.57
      1.64-      1.37            56           -16.69          -0.06        0.00
      1.37-      1.18            56            74.58           0.17        0.00
      1.18-      1.08            56            22.99           0.02        1.79
      1.08-      1.01            56            13.08           0.01        0.00
      1.01-      0.95            56            89.81           0.21        0.00
      0.95-      0.91            56            33.93           0.05        0.00
      0.91-      0.86            56           162.75           0.34        0.00
      0.86-      0.83            56            30.47           0.08        0.00
      0.83-      0.80            59            21.22           0.03        0.00
------------------------------------------------------------------------------------
      3.93-      0.80           563            64.67           0.09        0.53
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.93-      1.66            56           216.87           0.08        3.57
      3.93-      1.37           112           100.09           0.01        1.79
      3.93-      1.18           168            91.59           0.06        1.19
      3.93-      1.08           224            74.44           0.05        1.34
      3.93-      1.01           280            62.17           0.04        1.07
      3.93-      0.95           336            66.77           0.07        0.89
      3.93-      0.91           392            62.08           0.07        0.77
      3.93-      0.86           448            74.67           0.10        0.67
      3.93-      0.83           504            69.76           0.10        0.60
      3.93-      0.80           563            64.67           0.09        0.53
------------------------------------------------------------------------------------
      3.93-      0.80           563            64.67           0.09        0.53
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:4558.906,used system gain:1.0)!

Without outlier rejection...
Rint      0.810; Rsigma      1.167:  data 563  -> merged 293
With outlier rejection (microED)...
Rint      0.683; Rsigma      1.167:  data 563  -> merged 293
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (4.356, 5.293, 12.280), (alpha, beta, gamma) = (92.367, 104.261, 108.658)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800290, 3.933163


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

   range              data     theory  redun    '%'       total
  12.28 -    1.73       26      106     1.92    24.53       50
   1.73 -    1.37       31      106     1.97    29.25       61
   1.37 -    1.20       26      106     1.88    24.53       49
   1.20 -    1.08       33      106     1.88    31.13       62
   1.08 -    1.01       27      106     1.93    25.47       52
   1.01 -    0.95       31      106     1.97    29.25       61
   0.95 -    0.90       31      106     2.00    29.25       62
   0.90 -    0.86       29      106     1.86    27.36       54
   0.86 -    0.83       27      106     1.85    25.47       50
   0.83 -    0.80       30      111     1.93    27.03       58
 ---------------------------------------------------------------
  12.28 -    0.80      291     1065     1.92    27.32      559
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:03:29 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: 

   4.355978   5.293243  12.280167  92.3669 104.2609 108.6580 

     559 Reflections read from file exp_7302_auto.hkl

      56 Reflections used for space-group determination (up to diffraction limit of 1.66A); mean (I/sigma) =    0.33


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


N (total) =           0     27     31     34     27     46     41     33     56


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


Mean intensity =    0.0   22.2   39.0   11.3   34.1   23.9   31.7   34.1   21.7


Mean int/sigma =    0.0    0.4    0.6    0.1    0.8    0.3    0.5    0.6    0.3

Lattice type: R chosen          Volume:       257.77

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

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000   -0.3333  0.3333 -0.3333    0.3333  0.6667  0.3333

Unitcell:       4.356    4.614    4.890  112.38   98.06  102.62 

Niggli form:     a.a =    18.975      b.b =    21.285      c.c =    23.917
                 b.c =    -8.592      a.c =    -2.985      a.b =    -4.391 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.878 [    11] Vol =     85.9
Cell:    4.356   4.614   4.890  112.38   98.06  102.62    Volume:        85.92
Matrix: 1.0000  0.0000  0.0000 -0.3333  0.3333 -0.3333  0.3333  0.6667  0.3333

Option [44] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      9     15     10     13     17     16     15     56


N (int>3sigma) =      0      1      1      0      0      1      1      1      6


Mean intensity =    0.0   39.5   11.2   -5.0   -7.4   13.9   14.1   11.4   21.7


Mean int/sigma =    0.0    0.9    0.1   -0.2   -0.4    0.2    0.2    0.2    0.3


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.336 [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    0.878       11

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.33 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   4.355978   4.613543   4.890499 112.3829  98.0553 102.6215
ZERR    4.00   0.051031   0.167622   0.005495   0.4370   2.9007   2.0929
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 4.3560 4.6135 4.8905 112.3828 98.0553 102.6215
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 192,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 126
Resolution range: ( 3.933 - 0.801)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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  
-----------------------------------------------------------------------------------------------------------------
      3465-      464       61       61        32       1.9         848.65       1.29    0.474    0.474    0.678
       464-      307       56       56        29       1.9         366.11       0.84    0.676    0.676    1.051
       307-      211       57       57        29       2.0         253.92       0.60    0.801    0.801    1.479
       211-      121       54       54        29       1.9         162.51       0.39    0.915    0.915    2.460
       121-       25       57       57        29       2.0          87.26       0.22    0.948    0.948    3.595
        25-      -58       55       55        29       1.9         -24.67      -0.07    0.977    0.977    0.000
       -58-     -154       56       56        29       1.9        -105.41      -0.26    0.928    0.928    0.000
      -154-     -248       57       57        29       2.0        -199.03      -0.47    0.850    0.850    0.000
      -248-     -380       56       56        29       1.9        -311.25      -0.73    0.592    0.592    0.000
      -380-     -758       54       54        29       1.9        -519.42      -1.03    0.429    0.429    0.000
-----------------------------------------------------------------------------------------------------------------
      3465-     -758      563      563       293       1.9          64.67       0.09    0.683    0.683    5.530
 

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 
--------------------------------------------------------------------------------------------------------------------------
  3.93- 1.73       50       50       26                1.9         268.43      0.15     0.543    0.543    1.757    0.589
  1.73- 1.37       63       63       32                2.0         -23.18     -0.08     0.605    0.605    0.000    0.247
  1.37- 1.20       49       49       26                1.9          59.67      0.14     0.683    0.683    7.486    0.021
  1.20- 1.08       62       62       33                1.9          28.85      0.04     0.708    0.708    7.037    0.172
  1.08- 1.01       54       54       28                1.9          -0.90     -0.01     0.531    0.531    0.000    0.307
  1.01- 0.95       61       61       31                2.0          98.26      0.23     0.880    0.880    4.040   -0.470
  0.95- 0.90       62       62       31                2.0          40.44      0.07     0.688    0.688    7.056    0.036
  0.90- 0.86       54       54       29                1.9         140.29      0.29     0.847    0.847    2.607   -0.082
  0.86- 0.83       50       50       27                1.9          32.82      0.09     0.661    0.661   13.146    0.195
  0.83- 0.80       58       58       30                1.9          35.60      0.06     0.789    0.789   11.062   -0.153
--------------------------------------------------------------------------------------------------------------------------
  3.93- 0.80      563      563      293                1.9          64.67      0.09     0.683    0.683    5.530    0.246
 

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 
--------------------------------------------------------------------------------------------------------------------------
  3.93- 1.73       50      106       26    24.5        1.9         268.43      0.22     0.543    0.543    1.757    0.589
  1.73- 1.37       63      106       32    30.2        2.0         -23.18     -0.11     0.605    0.605    0.000    0.247
  1.37- 1.20       49      106       26    24.5        1.9          59.67      0.20     0.683    0.683    7.486    0.021
  1.20- 1.08       62      106       33    31.1        1.9          28.85      0.07     0.708    0.708    7.037    0.172
  1.08- 1.01       54      106       28    26.4        1.9          -0.90     -0.02     0.531    0.531    0.000    0.307
  1.01- 0.95       61      106       31    29.2        2.0          98.26      0.33     0.880    0.880    4.040   -0.470
  0.95- 0.90       62      106       31    29.2        2.0          40.44      0.10     0.688    0.688    7.056    0.036
  0.90- 0.86       54      106       29    27.4        1.9         140.29      0.42     0.847    0.847    2.607   -0.082
  0.86- 0.83       50      106       27    25.5        1.9          32.82      0.10     0.661    0.661   13.146    0.195
  0.83- 0.80       58      110       30    27.3        1.9          35.60      0.09     0.789    0.789   11.062   -0.153
--------------------------------------------------------------------------------------------------------------------------
  3.93- 0.80      563     1064      293    27.5        1.9          64.67      0.14     0.683    0.683    5.530    0.246
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
? singular matrix due to nobs<3 (nobs:1,count:14,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7302/exp_7302_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 559 reflections on 211 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1293 reflections on 16 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 918 reflections on 16 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 14:03:34 2024)
ID: 16048; threads 63; handles 1574; mem 607168.00 (5980664.00)kB; time: 3d 2h 7m 38s

MEMORY INFO: Memory PF:12391.0, Ph:7221.0, V:5840.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:595.2,peak PF: 966.5, WS: 218.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 

Process information (Thu Sep 19 14:03:34 2024)
ID: 16048; threads 63; handles 1575; mem 615888.00 (5979184.00)kB; time: 3d 2h 7m 39s

MEMORY INFO: Memory PF:12392.0, Ph:7236.0, V:5839.0;  
MEMORY INFO: Process info - Handles: 1574, Memory: PF:601.5,peak PF: 966.5, WS: 225.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 25.0 (#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!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 14:03:34 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.run
AUTO INFO: Clearing peak tables (hunting=14 peaks,xyz=14 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  388.23331 Y  193.38850
   - 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_7302\exp_7302.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:34 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: peak location table full (13,max:14)
AUTO INFO: 13 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 14:03:34 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
PEAK EXTRACT INFO: 1 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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
       1   1.168   1.168    11.0       58.0     3.1
All:
       1   1.168   1.168    11.0       58.0     3.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       1   1.168   1.168    11.0       58.0     3.1
All:
       1   1.168   1.168    11.0       58.0     3.1
Realloc peak table for 101 peaks
Realloc peak location table for 101 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 14:03:34 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:03:34 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:34 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:03:35 2024)
*******************************************************************************************************

1 peak locations are merged to 1 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1 unindexed peaks to the CrysAlis peak table (1 with profile info)

AUTO INFO: Finished at Thu Sep 19 14:03:35 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:03:35 2024)
ID: 16048; threads 63; handles 1574; mem 621592.00 (5980668.00)kB; time: 3d 2h 7m 40s

MEMORY INFO: Memory PF:12405.0, Ph:7250.0, V:5840.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:607.0,peak PF: 966.5, WS: 231.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12406.0, Ph:7253.0, V:5842.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:608.8,peak PF: 966.5, WS: 232.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:29.2 (#34)
MEMORY INFO: Tracker: RED 32.0 (#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!
 
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 14:03:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto
Data reduction with automatic settings
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000058    0.000061    0.000053 )
      -0.002065   -0.003142   -0.001817   (  0.000045    0.000048    0.000042 )
      -0.005910   -0.000145   -0.000156   (  0.000093    0.000098    0.000085 )
      4.35598 (    0.08220 )     5.29324 (    0.10272 )    12.28017 (    0.22374 )
     92.36692 (    1.53806 )   104.26093 (    2.04438 )   108.65796 (    2.04908 )
  V =       257.77
Selected cell (from UM rr/UM ttt/UM f):
31     4.3560     5.2932    12.2802    92.3669   104.2609   108.6580         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 4.35598 5.29324 12.28017 92.36692 104.26093 108.65796
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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 14:03:36 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000058    0.000061    0.000053 )
      -0.002065   -0.003142   -0.001817   (  0.000045    0.000048    0.000042 )
      -0.005910   -0.000145   -0.000156   (  0.000093    0.000098    0.000085 )
   M - matrix:
       0.000043    0.000013    0.000006   (  0.000001    0.000001    0.000001 )
       0.000013    0.000026    0.000004   (  0.000001    0.000001    0.000000 )
       0.000006    0.000004    0.000005   (  0.000001    0.000000    0.000000 )
    unit cell:
       4.36(8)   5.29(10)  12.3(2)       
      92(2)    104(2)     109(2)   
      V = 258(8) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (100,max:101)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_208.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.rpb
PROFFITPEAK info: 1433 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 37 obs out of 456 (total:456,skipped:0) (8.11%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000058    0.000061    0.000053 )
      -0.002065   -0.003142   -0.001817   (  0.000045    0.000048    0.000042 )
      -0.005910   -0.000145   -0.000156   (  0.000093    0.000098    0.000085 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000001    0.000000 )
       0.000013    0.000027    0.000003   (  0.000001    0.000000    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(5)   5.31(8)  12.28(18)       
      100(1)    107(2)    108(2)     
      V = 248(6) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 456
#indexed refl 54, indexation with best UB: 11.8421%

Lattice: 4.3939 5.6347 12.0626 105.972 106.483 104.123 257.973
Rotation: -64.209 -67.666 63.258

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 39 obs out of 456 (total:456,skipped:0) (8.55%)
   UB - matrix:
       0.001087    0.003832   -0.000691   (  0.000033    0.000035    0.000028 )
      -0.002158   -0.003125   -0.002216   (  0.000026    0.000028    0.000022 )
      -0.005881   -0.000013   -0.000265   (  0.000058    0.000061    0.000049 )
   M - matrix:
       0.000038    0.000011    0.000005   (  0.000001    0.000000    0.000000 )
       0.000011    0.000025    0.000005   (  0.000000    0.000000    0.000000 )
       0.000005    0.000005    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.49(7)   5.65(7)  12.12(14)       
      109(1)    103(1)    105(1)     
      V = 265(6) 
OTKP changes: 36 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 13 pars)...
OTKP changes: 41 1 1 1 
OTKP changes: 36 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 9 used reflections and 11 pars)...
OTKP changes: 41 1 1 1 
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 11 used reflections and 11 pars)...
   UB - matrix:
       0.001269    0.003714   -0.000688   (  0.000017    0.000029    0.000023 )
      -0.002601   -0.003919   -0.002287   (  0.000014    0.000023    0.000018 )
      -0.005521   -0.000451   -0.000502   (  0.000030    0.000050    0.000040 )
   M - matrix:
       0.000039    0.000017    0.000008   (  0.000000    0.000000    0.000000 )
       0.000017    0.000029    0.000007   (  0.000000    0.000000    0.000000 )
       0.000008    0.000007    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 37 obs out of 456 (total:456,skipped:0) (8.11%)
    unit cell:
        5.01(4)   5.71(6)  12.68(11)       
      108.8(8)  110(1)    110(1)     
      V = 276(4) 
UB fit with 39 obs out of 456 (total:456,skipped:0) (8.55%)
   UB - matrix:
       0.001271    0.003699   -0.000672   (  0.000027    0.000037    0.000027 )
      -0.002588   -0.003847   -0.002276   (  0.000030    0.000041    0.000030 )
      -0.005490   -0.000349   -0.000514   (  0.000035    0.000049    0.000035 )
   M - matrix:
       0.000038    0.000017    0.000008   (  0.000000    0.000000    0.000000 )
       0.000017    0.000029    0.000006   (  0.000000    0.000000    0.000000 )
       0.000008    0.000006    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.02(4)   5.72(7)  12.79(15)       
      109(1)    111(1)    109(1)     
      V = 280(5) 
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 13 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 12 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 11 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 10 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 10 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 9 pars)...
456 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Run 1 Omega scan: (-63.000 - 1.250,257 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: 944 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=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.rpb
6 of 24 peaks identified as outliers and rejected
18 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
18 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
18 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.82- 2.75  |         2    |    0.033 ( 0.000)   |    0.036 ( 0.003)   |    1.784 ( 0.225)   |
  2.46- 2.02  |         2    |    0.091 ( 0.059)   |    0.038 ( 0.002)   |    0.634 ( 0.091)   |
  1.55- 1.55  |         2    |    0.135 ( 0.010)   |    0.059 ( 0.019)   |    1.415 ( 1.213)   |
  1.43- 1.43  |         2    |    0.040 ( 0.003)   |    0.033 ( 0.002)   |    1.107 ( 0.119)   |
  1.41- 1.29  |         2    |    0.055 ( 0.039)   |    0.034 ( 0.000)   |    0.756 ( 0.312)   |
  1.28- 1.26  |         2    |    0.078 ( 0.052)   |    0.038 ( 0.002)   |    1.253 ( 0.428)   |
  1.18- 1.17  |         2    |    0.043 ( 0.003)   |    0.047 ( 0.001)   |    1.146 ( 0.141)   |
  1.16- 1.13  |         2    |    0.034 ( 0.012)   |    0.045 ( 0.005)   |    1.165 ( 0.021)   |
  0.97- 0.90  |         2    |    0.084 ( 0.025)   |    0.053 ( 0.015)   |    0.566 ( 0.264)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.82- 0.90  |        18    |    0.066 ( 0.044)   |    0.043 ( 0.012)   |    1.092 ( 0.590)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 1.250,257 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: 944 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=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.rpb
6 of 24 peaks identified as outliers and rejected
18 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
18 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
18 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.82- 2.75  |         2    |    0.033 ( 0.000)   |    0.036 ( 0.003)   |    1.784 ( 0.225)   |
  2.46- 2.02  |         2    |    0.091 ( 0.059)   |    0.038 ( 0.002)   |    0.634 ( 0.091)   |
  1.55- 1.55  |         2    |    0.135 ( 0.010)   |    0.059 ( 0.019)   |    1.415 ( 1.213)   |
  1.43- 1.43  |         2    |    0.040 ( 0.003)   |    0.033 ( 0.002)   |    1.107 ( 0.119)   |
  1.41- 1.29  |         2    |    0.055 ( 0.039)   |    0.034 ( 0.000)   |    0.756 ( 0.312)   |
  1.28- 1.26  |         2    |    0.078 ( 0.052)   |    0.038 ( 0.002)   |    1.253 ( 0.428)   |
  1.18- 1.17  |         2    |    0.043 ( 0.003)   |    0.047 ( 0.001)   |    1.146 ( 0.141)   |
  1.16- 1.13  |         2    |    0.034 ( 0.012)   |    0.045 ( 0.005)   |    1.165 ( 0.021)   |
  0.97- 0.90  |         2    |    0.084 ( 0.025)   |    0.053 ( 0.015)   |    0.566 ( 0.264)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.82- 0.90  |        18    |    0.066 ( 0.044)   |    0.043 ( 0.012)   |    1.092 ( 0.590)   |

Optimal grid size for profile fitting: 5 x 5


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

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       158 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      1434 lp-corr:        14
Maximum peak integral for reflections I/sig<=  10000 - raw:      1434 lp-corr:        14
PROFFITPEAK - Finished at Thu Sep 19 14:03:38 2024
PROFFITMAIN - Started at Thu Sep 19 14:03:38 2024

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-63.000 - 1.250,257 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: 906 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:18,pRefineOrientODX_CRY)
UB fit with 0 obs out of 18 (total:18,skipped:0) (0.00%)
    unit cell:
       4.36(3)   5.29(6)  12.28(14)       
      92.4(9)  104.3(9)  108.7(9)   
      V = 258(4) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_208.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 10 reflections under beam stop or inside a detector rejection region
 23 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:0,count:18,pRefineOrientODX_CRY)
UB fit with 0 obs out of 18 (total:18,skipped:0) (0.00%)
    unit cell:
       4.36(3)   5.29(5)  12.3(2)       
      92(1)    104.3(10) 108.7(7) 
      V = 258(5) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Discarded reflections of currently worked up meta piece:
 10 reflections under beam stop or inside a detector rejection region
 23 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.rrpprof
717 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:03:40 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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: (-63.000 - 1.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
9 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-2536.0000 max=673.0000
PROFFIT INFO: signal sum lp corr: min=-3.7699 max=2.3597
PROFFIT INFO: background sum: min=6.0000 max=14141.0000
PROFFIT INFO: background sum sig2: min=122.0000 max=8670.0000
PROFFIT INFO: num of signal pixels: min=122 max=698
PROFFIT INFO: Inet: min=-780.1464 max=2359.7263
PROFFIT INFO: sig(Inet): min=43.1096 max=410.8792
PROFFIT INFO: Inet/sig(Inet): min=-2.82 max=5.74
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      336     553     671     702     705     708     708     708     708     708     708
Percent     47.5    78.1    94.8    99.2    99.6   100.0   100.0   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          717    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          717    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2360-       444            70           686.11           2.22       8.57
       441-       277            70           352.38           1.36       0.00
       276-       174            70           221.34           0.86       0.00
       171-        88            70           125.10           0.50       0.00
        86-        27            70            54.30           0.23       0.00
        25-       -42            70           -11.67          -0.05       0.00
       -43-      -112            70           -78.37          -0.34       0.00
      -112-      -216            70          -162.79          -0.69       0.00
      -219-      -344            70          -286.00          -1.19       0.00
      -345-      -780            78          -459.92          -1.83       0.00
------------------------------------------------------------------------------------
      2360-      -780           708            38.35           0.09       0.85
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.66            70            76.64           0.14        5.71
      1.66-      1.37            70            21.68           0.03        0.00
      1.37-      1.19            70            18.24           0.00        0.00
      1.19-      1.08            70            22.73          -0.00        1.43
      1.08-      1.01            70            22.62           0.08        0.00
      1.01-      0.95            70            56.50           0.19        0.00
      0.95-      0.91            70            23.14           0.02        0.00
      0.91-      0.86            70            75.07           0.24        1.43
      0.86-      0.84            70            37.25           0.11        0.00
      0.84-      0.80            78            30.56           0.04        0.00
------------------------------------------------------------------------------------
      5.90-      0.80           708            38.35           0.09        0.85
 
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-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat
Started at Thu Sep 19 14:03:40 2024
Sorting 708 observations
0 unique observations with >     7.00 F2/sig(F2)
708 observations in 1 runs
Run #  start #  end #  total #
    1       2     254     253
Total number of frames 253
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-53-75NH225CH3\exp_7302\exp_7302_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:3/255
708 reflections read from tmp file
26 reflections are rejected (0 as outliers, 26 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    341

Initial Chi^2=   1.34563
Cycle 1, Chi^2=   0.98517
Current error model SIG(F2)^2 =   1.32*(I_RAW + I_BACK)+(0.21676*<F2>)^2
Cycle 2, Chi^2=   0.99738
Current error model SIG(F2)^2 =   1.26*(I_RAW + I_BACK)+(0.34076*<F2>)^2
Cycle 3, Chi^2=   0.99875
Current error model SIG(F2)^2 =   1.24*(I_RAW + I_BACK)+(0.38580*<F2>)^2
Cycle 4, Chi^2=   0.99953
Current error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.39976*<F2>)^2
Cycle 5, Chi^2=   0.99984
Current error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.40409*<F2>)^2
Cycle 6, Chi^2=   0.99995
Current error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.40549*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.40549*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2360-       444            70           686.11           1.79       2.86
       441-       277            70           352.38           1.16       0.00
       276-       174            70           221.34           0.75       0.00
       171-        88            70           125.10           0.43       0.00
        86-        27            70            54.30           0.20       0.00
        25-       -42            70           -11.67          -0.04       0.00
       -43-      -112            70           -78.37          -0.28       0.00
      -112-      -216            70          -162.79          -0.56       0.00
      -219-      -344            70          -286.00          -0.93       0.00
      -345-      -780            78          -459.92          -1.33       0.00
------------------------------------------------------------------------------------
      2360-      -780           708            38.35           0.10       0.28
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.66            70            76.64           0.11        1.43
      1.66-      1.37            70            21.68           0.04        0.00
      1.37-      1.19            70            18.24           0.07        0.00
      1.19-      1.08            70            22.73           0.02        1.43
      1.08-      1.01            70            22.62           0.09        0.00
      1.01-      0.95            70            56.50           0.20        0.00
      0.95-      0.91            70            23.14           0.06        0.00
      0.91-      0.86            70            75.07           0.23        0.00
      0.86-      0.84            70            37.25           0.13        0.00
      0.84-      0.80            78            30.56           0.09        0.00
------------------------------------------------------------------------------------
      5.90-      0.80           708            38.35           0.10        0.28
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.66            70            76.64           0.11        1.43
      5.90-      1.37           140            49.16           0.07        0.71
      5.90-      1.19           210            38.85           0.07        0.48
      5.90-      1.08           280            34.82           0.06        0.71
      5.90-      1.01           350            32.38           0.06        0.57
      5.90-      0.95           420            36.40           0.09        0.48
      5.90-      0.91           490            34.50           0.08        0.41
      5.90-      0.86           560            39.58           0.10        0.36
      5.90-      0.84           630            39.32           0.10        0.32
      5.90-      0.80           708            38.35           0.10        0.28
------------------------------------------------------------------------------------
      5.90-      0.80           708            38.35           0.10        0.28
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:2359.726,used system gain:1.0)!

Without outlier rejection...
Rint      0.821; Rsigma      1.254:  data 708  -> merged 367
With outlier rejection (microED)...
Rint      0.707; Rsigma      1.254:  data 708  -> merged 367
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (4.356, 5.293, 12.280), (alpha, beta, gamma) = (92.367, 104.261, 108.658)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800290, 5.899745


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

   range              data     theory  redun    '%'       total
  12.28 -    1.73       35      106     1.89    33.02       66
   1.73 -    1.37       38      106     1.92    35.85       73
   1.37 -    1.20       34      106     1.94    32.08       66
   1.20 -    1.08       38      106     1.95    35.85       74
   1.08 -    1.01       36      106     1.81    33.96       65
   1.01 -    0.95       36      106     1.94    33.96       70
   0.95 -    0.90       39      106     1.95    36.79       76
   0.90 -    0.86       34      106     1.97    32.08       67
   0.86 -    0.83       32      106     1.94    30.19       62
   0.83 -    0.80       37      111     1.97    33.33       73
 ---------------------------------------------------------------
  12.28 -    0.80      359     1065     1.93    33.71      692
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:03:40 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: 

   4.355978   5.293243  12.280167  92.3669 104.2609 108.6580 

     692 Reflections read from file exp_7302_auto.hkl

      71 Reflections used for space-group determination (up to diffraction limit of 1.66A); mean (I/sigma) =    0.12


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


N (total) =           0     36     33     43     33     56     48     48     71


N (int>3sigma) =      0      2      2      0      2      2      4      3      4


Mean intensity =    0.0  129.2  156.2   -4.6  101.1   85.8  105.6   93.2   70.5


Mean int/sigma =    0.0    0.4    0.3   -0.1    0.4    0.2    0.2    0.2    0.1

Lattice type: C chosen          Volume:       257.77

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       2.839    3.929   11.958   80.81   89.78   78.31 

Niggli form:     a.a =     8.060      b.b =    15.436      c.c =   143.001
                 b.c =     7.507      a.c =     0.129      a.b =     2.261 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.953 [    13] Vol =    128.9
Cell:    2.839   3.929  11.958   80.81   89.78   78.31    Volume:       128.88
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000  0.5000  1.0000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     13     15     14     14     21     19     20     71


N (int>3sigma) =      0      2      2      4      2      4      3      4      4


Mean intensity =    0.0  384.8  173.5  384.1  359.6  309.1  221.3  280.9   70.5


Mean int/sigma =    0.0    1.0    0.6    1.0    1.0    0.9    0.5    0.7    0.1


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.841 [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    0.953       13

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.12 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   2.839017   3.928926  11.958299  80.8055  89.7819  78.3051
ZERR    4.00   0.000352   0.045651   0.116383   0.1574   2.0560   0.2143
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 2.8390 3.9289 11.9583 80.8055 89.7820 78.3051
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 357,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 196
Resolution range: ( 5.900 - 0.801)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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  
-----------------------------------------------------------------------------------------------------------------
      1941-      277       81       81        43       1.9         458.04       1.16    0.487    0.487    0.725
       277-      204       70       70        36       1.9         234.65       0.75    0.765    0.765    1.461
       204-      141       70       70        36       1.9         177.31       0.59    0.751    0.751    1.370
       141-       75       70       70        36       1.9         110.17       0.37    0.868    0.868    2.126
        75-       18       68       68        36       1.9          45.65       0.18    0.943    0.943    4.836
        18-      -26       68       68        36       1.9          -3.79      -0.01    1.000    1.000    0.000
       -26-      -77       70       70        36       1.9         -53.11      -0.17    0.935    0.935    0.000
       -77-     -156       72       72        36       2.0        -117.84      -0.41    0.886    0.886    0.000
      -156-     -260       72       72        36       2.0        -199.03      -0.63    0.692    0.692    0.000
      -260-     -569       67       67        36       1.9        -340.46      -0.97    0.418    0.418    0.000
-----------------------------------------------------------------------------------------------------------------
      1941-     -569      708      708       367       1.9          38.35       0.10    0.707    0.707    6.449
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73       66       66       35                1.9          75.01      0.09     0.713    0.713    4.205    0.230
  1.73- 1.37       75       75       39                1.9          32.35      0.07     0.585    0.585    6.063    0.285
  1.37- 1.20       66       66       34                1.9          10.51      0.05     0.655    0.655   24.480    0.151
  1.20- 1.08       76       76       39                1.9          14.55      0.00     0.658    0.658   13.079    0.152
  1.08- 1.01       67       67       37                1.8          32.20      0.12     0.734    0.734    5.439    0.004
  1.01- 0.95       72       72       37                1.9          52.88      0.19     0.844    0.844    5.087   -0.474
  0.95- 0.90       78       78       40                1.9          43.88      0.13     0.718    0.718    6.046   -0.002
  0.90- 0.86       71       71       36                2.0          46.34      0.14     0.695    0.695    4.603   -0.119
  0.86- 0.83       64       64       33                1.9          43.45      0.16     0.648    0.648    4.988    0.229
  0.83- 0.80       73       73       37                2.0          34.51      0.10     0.844    0.844    9.025   -0.333
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80      708      708      367                1.9          38.35      0.10     0.707    0.707    6.449    0.051
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73       66      106       35    33.0        1.9          75.01      0.14     0.713    0.713    4.205    0.230
  1.73- 1.37       75      106       39    36.8        1.9          32.35      0.10     0.585    0.585    6.063    0.285
  1.37- 1.20       66      106       34    32.1        1.9          10.51      0.07     0.655    0.655   24.480    0.151
  1.20- 1.08       76      106       39    36.8        1.9          14.55      0.02     0.658    0.658   13.079    0.152
  1.08- 1.01       67      106       37    34.9        1.8          32.20      0.16     0.734    0.734    5.439    0.004
  1.01- 0.95       72      106       37    34.9        1.9          52.88      0.26     0.844    0.844    5.087   -0.474
  0.95- 0.90       78      106       40    37.7        1.9          43.88      0.17     0.718    0.718    6.046   -0.002
  0.90- 0.86       71      106       36    34.0        2.0          46.34      0.20     0.695    0.695    4.603   -0.119
  0.86- 0.83       64      106       33    31.1        1.9          43.45      0.20     0.648    0.648    4.988    0.229
  0.83- 0.80       73      110       37    33.6        2.0          34.51      0.13     0.844    0.844    9.025   -0.333
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80      708     1064      367    34.5        1.9          38.35      0.14     0.707    0.707    6.449    0.051
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
? singular matrix due to nobs<3 (nobs:0,count:18,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7302/exp_7302_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 692 reflections on 257 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1493 reflections on 20 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1155 reflections on 20 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
AC6 unit cell: 4.35598 5.29324 12.28017 92.36692 104.26093 108.65796
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\exp_7302_auto_template.log" for further details

Process information (Thu Sep 19 14:03:58 2024)
ID: 16048; threads 62; handles 1568; mem 619472.00 (5972732.00)kB; time: 3d 2h 8m 2s

MEMORY INFO: Memory PF:12404.0, Ph:7237.0, V:5832.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:604.7,peak PF: 966.5, WS: 229.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 14:03:58 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.run
AUTO INFO: Clearing peak tables (hunting=18 peaks,xyz=18 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  388.23331 Y  193.38850
   - 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_7302\exp_7302.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:03:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (17,max:18)
AUTO INFO: 17 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 14:03:58 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
PEAK EXTRACT INFO: 1 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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
       1   1.168   1.168    11.0       58.0     3.1
All:
       1   1.168   1.168    11.0       58.0     3.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       1   1.168   1.168    11.0       58.0     3.1
All:
       1   1.168   1.168    11.0       58.0     3.1
Realloc peak table for 101 peaks
Realloc peak location table for 101 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 14:03:58 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:03:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
1 peak locations are merged to 1 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1 unindexed peaks to the CrysAlis peak table (1 with profile info)

AUTO INFO: Finished at Thu Sep 19 14:03:58 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:03:58 2024)
ID: 16048; threads 62; handles 1568; mem 619216.00 (5972476.00)kB; time: 3d 2h 8m 3s

MEMORY INFO: Memory PF:12404.0, Ph:7239.0, V:5832.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:604.7,peak PF: 966.5, WS: 229.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12407.0, Ph:7239.0, V:5834.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:606.5,peak PF: 966.5, WS: 230.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:29.2 (#34)
MEMORY INFO: Tracker: RED 32.0 (#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!
 
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 14:03:58 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto
Data reduction with automatic settings
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000027    0.000037    0.000027 )
      -0.002065   -0.003142   -0.001817   (  0.000030    0.000041    0.000030 )
      -0.005910   -0.000145   -0.000156   (  0.000035    0.000049    0.000035 )
      4.35598 (    0.03278 )     5.29324 (    0.05639 )    12.28017 (    0.13845 )
     92.36692 (    0.88978 )   104.26093 (    0.91291 )   108.65796 (    0.91247 )
  V =       257.77
Selected cell (from UM rr/UM ttt/UM f):
31     4.3560     5.2932    12.2802    92.3669   104.2609   108.6580         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 4.35598 5.29324 12.28017 92.36692 104.26093 108.65796
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion1.dat)
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DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif)
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Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 14:03:59 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000027    0.000037    0.000027 )
      -0.002065   -0.003142   -0.001817   (  0.000030    0.000041    0.000030 )
      -0.005910   -0.000145   -0.000156   (  0.000035    0.000049    0.000035 )
   M - matrix:
       0.000038    0.000017    0.000008   (  0.000000    0.000000    0.000000 )
       0.000017    0.000029    0.000006   (  0.000000    0.000000    0.000000 )
       0.000008    0.000006    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(3)   5.29(6)  12.28(14)       
      92.4(9)  104.3(9)  108.7(9)   
      V = 258(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (100,max:101)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=302, end=351,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_302.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.rpb
PROFFITPEAK info: 1931 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 615 (total:615,skipped:0) (7.80%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000027    0.000037    0.000027 )
      -0.002065   -0.003142   -0.001817   (  0.000030    0.000041    0.000030 )
      -0.005910   -0.000145   -0.000156   (  0.000035    0.000049    0.000035 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000001    0.000000 )
       0.000013    0.000027    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(5)   5.31(9)  12.28(18)       
      100(1)    107(1)    108(1)     
      V = 248(6) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
UB fit with 48 obs out of 615 (total:615,skipped:0) (7.80%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000035    0.000041    0.000031 )
      -0.002065   -0.003142   -0.001817   (  0.000026    0.000030    0.000023 )
      -0.005910   -0.000145   -0.000156   (  0.000058    0.000068    0.000051 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000001    0.000000 )
       0.000013    0.000027    0.000003   (  0.000001    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(5)   5.31(9)  12.28(18)       
      100(1)    107(1)    108(1)     
      V = 248(6) 
OTKP changes: 46 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 13 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 11 used reflections and 12 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 11 used reflections and 11 pars)...
OTKP changes: 53 1 1 1 
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 11 pars)...
   UB - matrix:
       0.000817    0.003645   -0.000985   (  0.000027    0.000047    0.000031 )
      -0.001972   -0.003474   -0.001979   (  0.000031    0.000054    0.000036 )
      -0.005766   -0.000635   -0.000455   (  0.000058    0.000103    0.000068 )
   M - matrix:
       0.000038    0.000013    0.000006   (  0.000001    0.000001    0.000000 )
       0.000013    0.000026    0.000004   (  0.000001    0.000001    0.000000 )
       0.000006    0.000004    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 47 obs out of 615 (total:615,skipped:0) (7.64%)
    unit cell:
       4.79(7)   5.56(8)  12.37(18)       
      99(1)    109(2)    111(2)     
      V = 277(7) 
UB fit with 45 obs out of 615 (total:615,skipped:0) (7.32%)
   UB - matrix:
       0.000817    0.003645   -0.000985   (  0.000027    0.000047    0.000031 )
      -0.001972   -0.003474   -0.001979   (  0.000031    0.000054    0.000036 )
      -0.005766   -0.000635   -0.000455   (  0.000058    0.000103    0.000068 )
   M - matrix:
       0.000037    0.000012    0.000005   (  0.000001    0.000001    0.000000 )
       0.000012    0.000026    0.000004   (  0.000001    0.000001    0.000000 )
       0.000005    0.000004    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.69(5)   5.41(8)  12.27(16)       
      101(1)    107(1)    108(2)     
      V = 270(6) 
OTKP changes: 44 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 13 pars)...
OTKP changes: 45 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 12 pars)...
OTKP changes: 45 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 11 pars)...
OTKP changes: 45 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 45 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 45 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 9 pars)...
615 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Run 1 Omega scan: (-63.000 - 24.750,351 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: 1185 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=351, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=302, end=351,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_302.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.rpb
6 of 24 peaks identified as outliers and rejected
18 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
18 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
18 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.59- 2.15  |         2    |    0.049 ( 0.006)   |    0.032 ( 0.004)   |    0.786 ( 0.146)   |
  2.00- 1.90  |         2    |    0.039 ( 0.005)   |    0.026 ( 0.010)   |    2.182 ( 1.018)   |
  1.84- 1.83  |         2    |    0.037 ( 0.005)   |    0.038 ( 0.006)   |    1.288 ( 0.290)   |
  1.81- 1.78  |         2    |    0.035 ( 0.012)   |    0.054 ( 0.015)   |    1.068 ( 0.012)   |
  1.55- 1.37  |         2    |    0.041 ( 0.005)   |    0.078 ( 0.046)   |    0.650 ( 0.204)   |
  1.36- 1.20  |         2    |    0.096 ( 0.001)   |    0.023 ( 0.001)   |    0.750 ( 0.017)   |
  1.17- 1.11  |         2    |    0.037 ( 0.001)   |    0.044 ( 0.003)   |    0.956 ( 0.097)   |
  1.10- 1.05  |         2    |    0.196 ( 0.019)   |    0.039 ( 0.019)   |    0.294 ( 0.198)   |
  0.95- 0.93  |         2    |    0.065 ( 0.016)   |    0.073 ( 0.043)   |    0.713 ( 0.228)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.59- 0.93  |        18    |    0.066 ( 0.051)   |    0.045 ( 0.029)   |    0.965 ( 0.630)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 24.750,351 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: 1185 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=351, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=302, end=351,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_302.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.rpb
6 of 24 peaks identified as outliers and rejected
18 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
18 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
18 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.59- 2.15  |         2    |    0.049 ( 0.006)   |    0.032 ( 0.004)   |    0.786 ( 0.146)   |
  2.00- 1.90  |         2    |    0.039 ( 0.005)   |    0.026 ( 0.010)   |    2.182 ( 1.018)   |
  1.84- 1.83  |         2    |    0.037 ( 0.005)   |    0.038 ( 0.006)   |    1.288 ( 0.290)   |
  1.81- 1.78  |         2    |    0.035 ( 0.012)   |    0.054 ( 0.015)   |    1.068 ( 0.012)   |
  1.55- 1.37  |         2    |    0.041 ( 0.005)   |    0.078 ( 0.046)   |    0.650 ( 0.204)   |
  1.36- 1.20  |         2    |    0.096 ( 0.001)   |    0.023 ( 0.001)   |    0.750 ( 0.017)   |
  1.17- 1.11  |         2    |    0.037 ( 0.001)   |    0.044 ( 0.003)   |    0.956 ( 0.097)   |
  1.10- 1.05  |         2    |    0.196 ( 0.019)   |    0.039 ( 0.019)   |    0.294 ( 0.198)   |
  0.95- 0.93  |         2    |    0.065 ( 0.016)   |    0.073 ( 0.043)   |    0.713 ( 0.228)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.59- 0.93  |        18    |    0.066 ( 0.051)   |    0.045 ( 0.029)   |    0.965 ( 0.630)   |

Optimal grid size for profile fitting: 5 x 5


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

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       151 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      1243 lp-corr:        12
Maximum peak integral for reflections I/sig<=  10000 - raw:      1243 lp-corr:        12
PROFFITPEAK - Finished at Thu Sep 19 14:04:03 2024
PROFFITMAIN - Started at Thu Sep 19 14:04:03 2024

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-63.000 - 24.750,351 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: 1169 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:18,pRefineOrientODX_CRY)
UB fit with 0 obs out of 18 (total:18,skipped:0) (0.00%)
    unit cell:
       4.36(5)   5.29(7)  12.28(16)       
      92(1)    104(1)    109(1)     
      V = 258(5) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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=351, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=351, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=302, end=351,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_302.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_302.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 14 reflections under beam stop or inside a detector rejection region
 42 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:1,count:18,pRefineOrientODX_CRY)
UB fit with 1 obs out of 18 (total:18,skipped:0) (5.56%)
    unit cell:
       4.36(3)   5.29(7)  12.3(3)        
      92(2)    104(1)    108.7(10) 
      V = 258(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Discarded reflections of currently worked up meta piece:
 14 reflections under beam stop or inside a detector rejection region
 42 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.rrpprof
991 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:04:05 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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: (-63.000 - 24.750,351 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
14 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-2979.0000 max=628.0000
PROFFIT INFO: signal sum lp corr: min=-4.4297 max=2.2723
PROFFIT INFO: background sum: min=1.0000 max=14464.0000
PROFFIT INFO: background sum sig2: min=117.0000 max=8491.0000
PROFFIT INFO: num of signal pixels: min=116 max=664
PROFFIT INFO: Inet: min=-784.2308 max=2272.3291
PROFFIT INFO: sig(Inet): min=10.3902 max=403.6547
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=5.85
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      470     780     924     969     972     977     977     977     977     977     977
Percent     48.1    79.8    94.6    99.2    99.5   100.0   100.0   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          991    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          991    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2272-       461            97           676.37           2.25       8.25
       457-       264            97           350.38           1.36       0.00
       263-       168            97           210.14           0.84       0.00
       166-        81            97           126.43           0.50       0.00
        81-        21            97            46.93           0.21       0.00
        21-       -48            97           -17.19          -0.09       0.00
       -49-      -127            97           -91.30          -0.41       0.00
      -127-      -214            97          -174.16          -0.76       0.00
      -215-      -330            97          -262.44          -1.14       0.00
      -334-      -784           104          -467.99          -1.90       0.00
------------------------------------------------------------------------------------
      2272-      -784           977            36.08           0.07       0.82
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.73            97            44.19           0.04        4.12
      1.70-      1.37            97            -0.57          -0.09        0.00
      1.37-      1.20            97            44.40           0.11        1.03
      1.20-      1.08            97            12.99          -0.03        2.06
      1.08-      1.01            97            11.47           0.01        0.00
      1.01-      0.95            97            46.73           0.14        0.00
      0.95-      0.91            97            49.30           0.12        1.03
      0.91-      0.86            97            58.02           0.18        0.00
      0.86-      0.83            97            42.47           0.11        0.00
      0.83-      0.80           104            50.72           0.12        0.00
------------------------------------------------------------------------------------
      5.90-      0.80           977            36.08           0.07        0.82
 
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-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat
Started at Thu Sep 19 14:04:05 2024
Sorting 977 observations
0 unique observations with >     7.00 F2/sig(F2)
977 observations in 1 runs
Run #  start #  end #  total #
    1       2     347     346
Total number of frames 346
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-53-75NH225CH3\exp_7302\exp_7302_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:3/348
977 reflections read from tmp file
33 reflections are rejected (0 as outliers, 33 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    472

Initial Chi^2=   1.35855
Cycle 1, Chi^2=   0.98591
Current error model SIG(F2)^2 =   1.29*(I_RAW + I_BACK)+(0.33600*<F2>)^2
Cycle 2, Chi^2=   0.99719
Current error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.44100*<F2>)^2
Cycle 3, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.43027*<F2>)^2
Cycle 4, Chi^2=   0.99989
Current error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.43368*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.43291*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.43291*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2272-       461            97           676.37           1.80       3.09
       457-       264            97           350.38           1.15       0.00
       263-       168            97           210.14           0.73       0.00
       166-        81            97           126.43           0.44       0.00
        81-        21            97            46.93           0.18       0.00
        21-       -48            97           -17.19          -0.07       0.00
       -49-      -127            97           -91.30          -0.34       0.00
      -127-      -214            97          -174.16          -0.62       0.00
      -215-      -330            97          -262.44          -0.89       0.00
      -334-      -784           104          -467.99          -1.35       0.00
------------------------------------------------------------------------------------
      2272-      -784           977            36.08           0.09       0.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.73            97            44.19           0.03        2.06
      1.70-      1.37            97            -0.57          -0.04        0.00
      1.37-      1.20            97            44.40           0.14        0.00
      1.20-      1.08            97            12.99           0.01        1.03
      1.08-      1.01            97            11.47           0.05        0.00
      1.01-      0.95            97            46.73           0.15        0.00
      0.95-      0.91            97            49.30           0.13        0.00
      0.91-      0.86            97            58.02           0.17        0.00
      0.86-      0.83            97            42.47           0.13        0.00
      0.83-      0.80           104            50.72           0.15        0.00
------------------------------------------------------------------------------------
      5.90-      0.80           977            36.08           0.09        0.31
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.73            97            44.19           0.03        2.06
      5.90-      1.37           194            21.81          -0.01        1.03
      5.90-      1.20           291            29.34           0.04        0.69
      5.90-      1.08           388            25.25           0.03        0.77
      5.90-      1.01           485            22.50           0.04        0.62
      5.90-      0.95           582            26.53           0.05        0.52
      5.90-      0.91           679            29.79           0.07        0.44
      5.90-      0.86           776            33.32           0.08        0.39
      5.90-      0.83           873            34.33           0.08        0.34
      5.90-      0.80           977            36.08           0.09        0.31
------------------------------------------------------------------------------------
      5.90-      0.80           977            36.08           0.09        0.31
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:2272.329,used system gain:1.0)!

Without outlier rejection...
Rint      0.825; Rsigma      1.248:  data 977  -> merged 505
With outlier rejection (microED)...
Rint      0.694; Rsigma      1.248:  data 977  -> merged 505
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (4.356, 5.293, 12.280), (alpha, beta, gamma) = (92.367, 104.261, 108.658)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800579, 5.899745


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

   range              data     theory  redun    '%'       total
  12.28 -    1.73       50      106     1.90    47.17       95
   1.73 -    1.37       51      106     1.88    48.11       96
   1.37 -    1.20       48      106     1.94    45.28       93
   1.20 -    1.08       54      106     1.94    50.94      105
   1.08 -    1.01       47      106     1.89    44.34       89
   1.01 -    0.95       50      106     1.94    47.17       97
   0.95 -    0.90       52      106     1.98    49.06      103
   0.90 -    0.86       50      106     1.98    47.17       99
   0.86 -    0.83       43      106     1.91    40.57       82
   0.83 -    0.80       49      111     1.96    44.14       96
 ---------------------------------------------------------------
  12.28 -    0.80      494     1065     1.93    46.38      955
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:04:05 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: 

   4.355978   5.293243  12.280167  92.3669 104.2609 108.6580 

     955 Reflections read from file exp_7302_auto.hkl

      93 Reflections used for space-group determination (up to diffraction limit of 1.73A); mean (I/sigma) =    0.08


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


N (total) =           0     53     44     49     47     73     65     61     93


N (int>3sigma) =      0      2      2      0      2      2      4      3      4


Mean intensity =    0.0   84.8  126.7   -6.9   63.3   66.6  101.8   87.3   50.6


Mean int/sigma =    0.0    0.2    0.3   -0.1    0.1    0.1    0.2    0.2    0.1

Lattice type: C chosen          Volume:       257.77

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       2.839    3.929   11.958   80.81   89.78   78.31 

Niggli form:     a.a =     8.060      b.b =    15.436      c.c =   143.001
                 b.c =     7.507      a.c =     0.129      a.b =     2.261 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.799 [    21] Vol =    128.9
Cell:    2.839   3.929  11.958   80.81   89.78   78.31    Volume:       128.88
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000  0.5000  1.0000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     24     22     22     21     34     28     33     93


N (int>3sigma) =      0      2      2      4      2      4      3      4      4


Mean intensity =    0.0  216.8   91.4  274.9  225.0  195.0  175.9  159.0   50.6


Mean int/sigma =    0.0    0.6    0.2    0.8    0.7    0.5    0.5    0.4    0.1


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.658 [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    0.799       21

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.08 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   2.839017   3.928926  11.958299  80.8055  89.7819  78.3051
ZERR    4.00   0.002200   0.065546   0.158977   0.4078   2.8607   0.4431
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 2.8390 3.9289 11.9583 80.8055 89.7820 78.3051
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 493,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 275
Resolution range: ( 5.900 - 0.801)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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  
-----------------------------------------------------------------------------------------------------------------
      1954-      289      107      107        55       1.9         470.34       1.19    0.495    0.495    0.736
       289-      202       97       97        50       1.9         243.99       0.78    0.761    0.761    1.304
       202-      146       96       96        50       1.9         171.23       0.57    0.763    0.763    1.502
       146-       76       99       99        50       2.0         110.28       0.38    0.876    0.876    2.341
        76-       10       95       95        50       1.9          40.65       0.15    0.969    0.969    5.263
        10-      -39       92       92        50       1.8         -14.37      -0.05    0.990    0.990    0.000
       -39-      -78       99       99        50       2.0         -60.09      -0.22    0.927    0.927    0.000
       -78-     -149       99       99        50       2.0        -109.81      -0.41    0.866    0.866    0.000
      -149-     -233       97       97        50       1.9        -190.78      -0.62    0.683    0.683    0.000
      -233-     -784       96       96        50       1.9        -347.02      -0.97    0.372    0.372    0.000
-----------------------------------------------------------------------------------------------------------------
      1954-     -784      977      977       505       1.9          36.08       0.09    0.694    0.694    6.582
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73       97       97       51                1.9          44.19      0.03     0.683    0.683    5.798    0.240
  1.73- 1.37       98       98       52                1.9           3.92     -0.03     0.517    0.517    0.000    0.413
  1.37- 1.20       95       95       49                1.9          46.51      0.14     0.662    0.662    5.962    0.108
  1.20- 1.08      105      105       54                1.9           4.52     -0.02     0.662    0.662   25.478    0.140
  1.08- 1.01       93       93       49                1.9          17.44      0.07     0.743    0.743   11.757   -0.131
  1.01- 0.95       99       99       51                1.9          42.86      0.13     0.776    0.776    5.981   -0.224
  0.95- 0.90      105      105       53                2.0          46.46      0.13     0.720    0.720    5.106    0.033
  0.90- 0.86      101      101       51                2.0          59.55      0.17     0.652    0.652    3.449    0.125
  0.86- 0.83       84       84       44                1.9          42.75      0.14     0.693    0.693    4.612    0.121
  0.83- 0.80      100      100       51                2.0          53.36      0.16     0.837    0.837    5.672   -0.289
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80      977      977      505                1.9          36.08      0.09     0.694    0.694    6.582    0.073
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73       97      106       51    48.1        1.9          44.19      0.04     0.683    0.683    5.798    0.240
  1.73- 1.37       98      106       52    49.1        1.9           3.92     -0.05     0.517    0.517    0.000    0.413
  1.37- 1.20       95      106       49    46.2        1.9          46.51      0.20     0.662    0.662    5.962    0.108
  1.20- 1.08      105      106       54    50.9        1.9           4.52     -0.01     0.662    0.662   25.478    0.140
  1.08- 1.01       93      106       49    46.2        1.9          17.44      0.09     0.743    0.743   11.757   -0.131
  1.01- 0.95       99      106       51    48.1        1.9          42.86      0.19     0.776    0.776    5.981   -0.224
  0.95- 0.90      105      106       53    50.0        2.0          46.46      0.18     0.720    0.720    5.106    0.033
  0.90- 0.86      101      106       51    48.1        2.0          59.55      0.24     0.652    0.652    3.449    0.125
  0.86- 0.83       84      106       44    41.5        1.9          42.75      0.19     0.693    0.693    4.612    0.121
  0.83- 0.80      100      110       51    46.4        2.0          53.36      0.22     0.837    0.837    5.672   -0.289
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80      977     1064      505    47.5        1.9          36.08      0.13     0.694    0.694    6.582    0.073
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
? singular matrix due to nobs<3 (nobs:1,count:18,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7302/exp_7302_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 955 reflections on 351 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 2044 reflections on 28 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1612 reflections on 28 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\temp\*.*)
AC6 unit cell: 4.35598 5.29324 12.28017 92.36692 104.26093 108.65796
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\exp_7302_auto_template.log" for further details

Process information (Thu Sep 19 14:04:22 2024)
ID: 16048; threads 62; handles 1568; mem 603868.00 (5972476.00)kB; time: 3d 2h 8m 27s

MEMORY INFO: Memory PF:12395.0, Ph:7232.0, V:5832.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:589.7,peak PF: 966.5, WS: 211.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 14:04:22 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.run
AUTO INFO: Clearing peak tables (hunting=18 peaks,xyz=18 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  388.23331 Y  193.38850
   - 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_7302\exp_7302.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:04:22 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: peak location table full (17,max:18)
AUTO INFO: 17 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 14:04:22 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
PEAK EXTRACT INFO: 1 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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
       1   1.168   1.168    11.0       58.0     3.1
All:
       1   1.168   1.168    11.0       58.0     3.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       1   1.168   1.168    11.0       58.0     3.1
All:
       1   1.168   1.168    11.0       58.0     3.1
Realloc peak table for 101 peaks
Realloc peak location table for 101 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 14:04:22 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:04:22 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
1 peak locations are merged to 1 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1 unindexed peaks to the CrysAlis peak table (1 with profile info)

AUTO INFO: Finished at Thu Sep 19 14:04:22 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:04:23 2024)
ID: 16048; threads 62; handles 1568; mem 603904.00 (5972476.00)kB; time: 3d 2h 8m 27s

MEMORY INFO: Memory PF:12398.0, Ph:7231.0, V:5832.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:589.8,peak PF: 966.5, WS: 211.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12399.0, Ph:7235.0, V:5834.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:591.5,peak PF: 966.5, WS: 213.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:29.2 (#34)
MEMORY INFO: Tracker: RED 32.0 (#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!
 
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 14:04:23 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto
Data reduction with automatic settings
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000024    0.000063    0.000027 )
      -0.002065   -0.003142   -0.001817   (  0.000024    0.000063    0.000027 )
      -0.005910   -0.000145   -0.000156   (  0.000044    0.000112    0.000048 )
      4.35598 (    0.04908 )     5.29324 (    0.07285 )    12.28017 (    0.15899 )
     92.36692 (    1.08425 )   104.26093 (    1.40035 )   108.65796 (    1.46221 )
  V =       257.77
Selected cell (from UM rr/UM ttt/UM f):
31     4.3560     5.2932    12.2802    92.3669   104.2609   108.6580         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 4.35598 5.29324 12.28017 92.36692 104.26093 108.65796
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\expinfo\exp_7302_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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 14:04:23 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000024    0.000063    0.000027 )
      -0.002065   -0.003142   -0.001817   (  0.000024    0.000063    0.000027 )
      -0.005910   -0.000145   -0.000156   (  0.000044    0.000112    0.000048 )
   M - matrix:
       0.000037    0.000012    0.000005   (  0.000001    0.000001    0.000000 )
       0.000012    0.000026    0.000004   (  0.000001    0.000001    0.000000 )
       0.000005    0.000004    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(5)   5.29(7)  12.28(16)       
      92(1)    104(1)    109(1)     
      V = 258(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (100,max:101)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=398, end=447,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_398.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.rpb
PROFFITPEAK info: 2704 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 60 obs out of 807 (total:807,skipped:0) (7.43%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000024    0.000063    0.000027 )
      -0.002065   -0.003142   -0.001817   (  0.000024    0.000063    0.000027 )
      -0.005910   -0.000145   -0.000156   (  0.000044    0.000112    0.000048 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000000    0.000000 )
       0.000013    0.000027    0.000003   (  0.000000    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(4)   5.24(7)  12.17(14)       
      97(1)    107(1)    109(1)     
      V = 245(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 60 obs out of 807 (total:807,skipped:0) (7.43%)
   UB - matrix:
       0.000896    0.003948   -0.001096   (  0.000031    0.000046    0.000024 )
      -0.002065   -0.003142   -0.001817   (  0.000023    0.000035    0.000018 )
      -0.005910   -0.000145   -0.000156   (  0.000038    0.000057    0.000030 )
   M - matrix:
       0.000042    0.000013    0.000005   (  0.000001    0.000000    0.000000 )
       0.000013    0.000027    0.000003   (  0.000000    0.000001    0.000000 )
       0.000005    0.000003    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.36(4)   5.24(7)  12.17(14)       
      97(1)    107(1)    109(1)     
      V = 245(5) 
OTKP changes: 57 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 8 used reflections and 13 pars)...
OTKP changes: 66 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 12 used reflections and 12 pars)...
OTKP changes: 66 1 1 1 
OTKP changes: 57 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: 66 1 1 1 
OTKP changes: 62 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 6 used reflections and 11 pars)...
   UB - matrix:
       0.000710    0.003517   -0.001123   (  0.000071    0.000040    0.000026 )
      -0.001913   -0.003429   -0.001807   (  0.000032    0.000018    0.000012 )
      -0.005725   -0.000746   -0.000172   (  0.000053    0.000030    0.000019 )
   M - matrix:
       0.000037    0.000013    0.000004   (  0.000001    0.000000    0.000000 )
       0.000013    0.000025    0.000002   (  0.000000    0.000000    0.000000 )
       0.000004    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 807 (total:807,skipped:0) (7.68%)
    unit cell:
       4.71(5)   5.67(5)  12.34(10)       
      96.7(7)  102.0(8)  113.9(10)  
      V = 287(5) 
UB fit with 61 obs out of 807 (total:807,skipped:0) (7.56%)
   UB - matrix:
       0.000748    0.003513   -0.001138   (  0.000037    0.000032    0.000023 )
      -0.001964   -0.003430   -0.001815   (  0.000020    0.000017    0.000012 )
      -0.005652   -0.000709   -0.000187   (  0.000028    0.000024    0.000017 )
   M - matrix:
       0.000036    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000013    0.000025    0.000002   (  0.000000    0.000000    0.000000 )
       0.000004    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.77(3)   5.69(5)  12.27(9)       
      96.1(6)  102.7(5)  114.2(6)  
      V = 289(3) 
OTKP changes: 61 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 13 pars)...
OTKP changes: 61 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 12 pars)...
OTKP changes: 61 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 11 pars)...
OTKP changes: 61 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 10 pars)...
OTKP changes: 61 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 10 pars)...
OTKP changes: 61 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 9 pars)...
807 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Run 1 Omega scan: (-63.000 - 48.750,447 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: 1577 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 62 obs out of 807 (total:807,skipped:0) (7.68%)
    unit cell:
       4.77(3)   5.69(5)  12.27(9)       
      96.1(6)  102.7(5)  114.2(6)  
      V = 289(3) 
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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)...
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 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)...
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)...
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 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 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)...
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)...
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 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 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 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 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 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 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 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 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 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 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)...
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)...
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 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)...
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 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 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 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 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 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)...
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 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 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 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 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 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 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 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 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)...
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)...
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 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 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 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 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 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 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)...
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 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 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 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 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 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 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 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 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)...
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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)...
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 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 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 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 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 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 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 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)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 63 obs out of 807 (total:807,skipped:0) (7.81%)
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=447, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=398, end=447,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_398.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.rpb
9 of 40 peaks identified as outliers and rejected
31 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
31 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
31 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.19- 3.37  |         3    |    0.038 ( 0.005)   |    0.037 ( 0.001)   |    2.199 ( 0.669)   |
  3.36- 2.98  |         3    |    0.046 ( 0.008)   |    0.053 ( 0.024)   |    2.122 ( 0.590)   |
  2.87- 2.69  |         3    |    0.041 ( 0.002)   |    0.041 ( 0.004)   |    1.719 ( 0.410)   |
  2.53- 2.34  |         3    |    0.059 ( 0.044)   |    0.062 ( 0.043)   |    1.605 ( 0.241)   |
  2.29- 2.12  |         3    |    0.040 ( 0.005)   |    0.039 ( 0.007)   |    1.217 ( 0.292)   |
  2.06- 1.94  |         3    |    0.051 ( 0.014)   |    0.037 ( 0.001)   |    2.418 ( 1.311)   |
  1.85- 1.67  |         3    |    0.062 ( 0.035)   |    0.060 ( 0.033)   |    0.721 ( 0.410)   |
  1.66- 1.56  |         3    |    0.033 ( 0.002)   |    0.039 ( 0.001)   |    0.771 ( 0.222)   |
  1.43- 1.21  |         3    |    0.045 ( 0.011)   |    0.028 ( 0.012)   |    0.829 ( 0.261)   |
  1.18- 1.10  |         4    |    0.078 ( 0.056)   |    0.043 ( 0.020)   |    1.529 ( 0.955)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.19- 1.10  |        31    |    0.050 ( 0.031)   |    0.044 ( 0.023)   |    1.513 ( 0.867)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
UB fit with 0 obs out of 31 (total:31,skipped:0) (0.00%)
   UB - matrix:
       0.000748    0.003513   -0.001138   (  0.000037    0.000032    0.000023 )
      -0.001964   -0.003430   -0.001815   (  0.000020    0.000017    0.000012 )
      -0.005652   -0.000709   -0.000187   (  0.000028    0.000024    0.000017 )
   M - matrix:
       0.000036    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000013    0.000025    0.000002   (  0.000000    0.000000    0.000000 )
       0.000004    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.77(3)   5.69(5)  12.27(9)       
      96.1(6)  102.7(5)  114.2(6)  
      V = 289(3) 
OTKP changes: 1 1 1 1 
OTKP changes: 1 1 1 1 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 48.750,447 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: 1577 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=447, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=398, end=447,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_398.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.rpb
9 of 40 peaks identified as outliers and rejected
31 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
31 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
31 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.19- 3.37  |         3    |    0.038 ( 0.005)   |    0.037 ( 0.001)   |    2.199 ( 0.669)   |
  3.36- 2.98  |         3    |    0.046 ( 0.008)   |    0.053 ( 0.024)   |    2.122 ( 0.590)   |
  2.87- 2.69  |         3    |    0.041 ( 0.002)   |    0.041 ( 0.004)   |    1.719 ( 0.410)   |
  2.53- 2.34  |         3    |    0.059 ( 0.044)   |    0.062 ( 0.043)   |    1.605 ( 0.241)   |
  2.29- 2.12  |         3    |    0.040 ( 0.005)   |    0.039 ( 0.007)   |    1.217 ( 0.292)   |
  2.06- 1.94  |         3    |    0.051 ( 0.014)   |    0.037 ( 0.001)   |    2.418 ( 1.311)   |
  1.85- 1.67  |         3    |    0.062 ( 0.035)   |    0.060 ( 0.033)   |    0.721 ( 0.410)   |
  1.66- 1.56  |         3    |    0.033 ( 0.002)   |    0.039 ( 0.001)   |    0.771 ( 0.222)   |
  1.43- 1.21  |         3    |    0.045 ( 0.011)   |    0.028 ( 0.012)   |    0.829 ( 0.261)   |
  1.18- 1.10  |         4    |    0.078 ( 0.056)   |    0.043 ( 0.020)   |    1.529 ( 0.955)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.19- 1.10  |        31    |    0.050 ( 0.031)   |    0.044 ( 0.023)   |    1.513 ( 0.867)   |

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- 0.4  |         3    |    0.038 ( 0.005)   |    0.037 ( 0.001)   |    2.199 ( 0.669)   |
  0.4- 0.5  |         3    |    0.046 ( 0.008)   |    0.053 ( 0.024)   |    2.122 ( 0.590)   |
  0.5- 0.5  |         3    |    0.041 ( 0.002)   |    0.041 ( 0.004)   |    1.719 ( 0.410)   |
  0.6- 0.6  |         3    |    0.059 ( 0.044)   |    0.062 ( 0.043)   |    1.605 ( 0.241)   |
  0.6- 0.7  |         3    |    0.040 ( 0.005)   |    0.039 ( 0.007)   |    1.217 ( 0.292)   |
  0.7- 0.7  |         3    |    0.051 ( 0.014)   |    0.037 ( 0.001)   |    2.418 ( 1.311)   |
  0.8- 0.9  |         3    |    0.062 ( 0.035)   |    0.060 ( 0.033)   |    0.721 ( 0.410)   |
  0.9- 0.9  |         3    |    0.033 ( 0.002)   |    0.039 ( 0.001)   |    0.771 ( 0.222)   |
  1.0- 1.2  |         3    |    0.045 ( 0.011)   |    0.028 ( 0.012)   |    0.829 ( 0.261)   |
  1.2- 1.3  |         4    |    0.078 ( 0.056)   |    0.043 ( 0.020)   |    1.529 ( 0.955)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.3  |        31    |    0.050 ( 0.031)   |    0.044 ( 0.023)   |    1.513 ( 0.867)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.4773 b=0.63
 e2 dimension: a=-0.2271 b=1.17
 e3 dimension: a=-0.7309 b=1.50

Realloc peak table for 907 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       185 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      7202 lp-corr:        35
Maximum peak integral for reflections I/sig<=  10000 - raw:      7202 lp-corr:        35
PROFFITPEAK - Finished at Thu Sep 19 14:04:31 2024
PROFFITMAIN - Started at Thu Sep 19 14:04:31 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: (-63.000 - 48.750,447 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: 1484 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:31,pRefineOrientODX_CRY)
UB fit with 0 obs out of 31 (total:31,skipped:0) (0.00%)
    unit cell:
       4.36(2)   5.29(4)  12.28(8)       
      92.4(6)  104.3(5)  108.7(6)  
      V = 258(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_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=447, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=447, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=398, end=447,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_398.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_398.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 21 reflections under beam stop or inside a detector rejection region
 87 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:2,count:31,pRefineOrientODX_CRY)
UB fit with 2 obs out of 31 (total:31,skipped:0) (6.45%)
    unit cell:
       4.36(3)   5.29(2)  12.28(10)       
      92.4(5)  104.3(7)  108.7(5)   
      V = 258(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Discarded reflections of currently worked up meta piece:
 21 reflections under beam stop or inside a detector rejection region
 87 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.rrpprof
1257 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:04:34 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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: (-63.000 - 48.750,447 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
26 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-2613.0000 max=577.0000
PROFFIT INFO: signal sum lp corr: min=-5.5435 max=2.7674
PROFFIT INFO: background sum: min=16.0000 max=14145.0000
PROFFIT INFO: background sum sig2: min=126.0000 max=8154.0000
PROFFIT INFO: num of signal pixels: min=126 max=772
PROFFIT INFO: Inet: min=-733.7095 max=2767.3679
PROFFIT INFO: sig(Inet): min=45.7489 max=426.2525
PROFFIT INFO: Inet/sig(Inet): min=-2.95 max=6.49
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      583    1028    1196    1224    1229    1231    1231    1231    1231    1231    1231
Percent     47.4    83.5    97.2    99.4    99.8   100.0   100.0   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1257    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         1257    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2767-       346           123           574.47           1.88       5.69
       344-       229           123           285.07           1.06       0.00
       225-       133           123           176.35           0.68       0.00
       131-        70           123            98.11           0.39       0.00
        67-        21           123            39.19           0.16       0.00
        21-       -44           123           -13.67          -0.06       0.00
       -44-      -106           123           -72.13          -0.30       0.00
      -106-      -174           123          -138.19          -0.56       0.00
      -174-      -299           123          -229.86          -0.94       0.00
      -300-      -734           124          -425.43          -1.69       0.00
------------------------------------------------------------------------------------
      2767-      -734          1231            29.02           0.06       0.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.70           123           -14.18          -0.12        2.44
      1.70-      1.37           123            32.92           0.09        0.00
      1.37-      1.20           123            46.25           0.13        0.00
      1.20-      1.08           123            37.29           0.06        2.44
      1.08-      1.01           123            20.03           0.03        0.00
      1.01-      0.96           123            50.69           0.16        0.00
      0.95-      0.91           123            14.71           0.01        0.00
      0.91-      0.86           123            25.96           0.06        0.00
      0.86-      0.83           123            49.99           0.16        0.00
      0.83-      0.80           124            26.55           0.03        0.81
------------------------------------------------------------------------------------
      5.90-      0.80          1231            29.02           0.06        0.57
 
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-53-75NH225CH3\exp_7302\plots_red\exp_7302_auto_absscale.dat
Started at Thu Sep 19 14:04:34 2024
Sorting 1231 observations
0 unique observations with >     7.00 F2/sig(F2)
1231 observations in 1 runs
Run #  start #  end #  total #
    1       3     443     441
Total number of frames 441
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-53-75NH225CH3\exp_7302\exp_7302_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:4/444
1231 reflections read from tmp file
35 reflections are rejected (0 as outliers, 35 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    598

Initial Chi^2=   0.90892
Cycle 1, Chi^2=   1.01370
Current error model SIG(F2)^2 =   0.69*(I_RAW + I_BACK)+(0.68083*<F2>)^2
Cycle 2, Chi^2=   1.00223
Current error model SIG(F2)^2 =   0.75*(I_RAW + I_BACK)+(0.54985*<F2>)^2
Cycle 3, Chi^2=   1.00022
Current error model SIG(F2)^2 =   0.76*(I_RAW + I_BACK)+(0.54485*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   0.76*(I_RAW + I_BACK)+(0.54475*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   0.76*(I_RAW + I_BACK)+(0.54475*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2767-       346           123           574.47           1.75       2.44
       344-       229           123           285.07           1.12       0.00
       225-       133           123           176.35           0.73       0.00
       131-        70           123            98.11           0.42       0.00
        67-        21           123            39.19           0.17       0.00
        21-       -44           123           -13.67          -0.06       0.00
       -44-      -106           123           -72.13          -0.32       0.00
      -106-      -174           123          -138.19          -0.58       0.00
      -174-      -299           123          -229.86          -0.90       0.00
      -300-      -734           124          -425.43          -1.47       0.00
------------------------------------------------------------------------------------
      2767-      -734          1231            29.02           0.09       0.24
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.70           123           -14.18          -0.07        1.63
      1.70-      1.37           123            32.92           0.08        0.00
      1.37-      1.20           123            46.25           0.16        0.00
      1.20-      1.08           123            37.29           0.03        0.81
      1.08-      1.01           123            20.03           0.07        0.00
      1.01-      0.96           123            50.69           0.19        0.00
      0.95-      0.91           123            14.71           0.05        0.00
      0.91-      0.86           123            25.96           0.10        0.00
      0.86-      0.83           123            49.99           0.16        0.00
      0.83-      0.80           124            26.55           0.09        0.00
------------------------------------------------------------------------------------
      5.90-      0.80          1231            29.02           0.09        0.24
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.90-      1.70           123           -14.18          -0.07        1.63
      5.90-      1.37           246             9.37           0.01        0.81
      5.90-      1.20           369            21.66           0.06        0.54
      5.90-      1.08           492            25.57           0.05        0.61
      5.90-      1.01           615            24.46           0.05        0.49
      5.90-      0.96           738            28.83           0.08        0.41
      5.90-      0.91           861            26.82           0.07        0.35
      5.90-      0.86           984            26.71           0.08        0.30
      5.90-      0.83          1107            29.30           0.09        0.27
      5.90-      0.80          1231            29.02           0.09        0.24
------------------------------------------------------------------------------------
      5.90-      0.80          1231            29.02           0.09        0.24
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:2767.368,used system gain:1.0)!

Without outlier rejection...
Rint      0.828; Rsigma      1.252:  data 1231  -> merged 633
With outlier rejection (microED)...
Rint      0.704; Rsigma      1.252:  data 1231  -> merged 633
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (4.356, 5.293, 12.280), (alpha, beta, gamma) = (92.367, 104.261, 108.658)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800290, 5.899745


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

   range              data     theory  redun    '%'       total
  12.28 -    1.73       62      106     1.94    58.49      120
   1.73 -    1.37       63      106     1.95    59.43      123
   1.37 -    1.20       63      106     1.95    59.43      123
   1.20 -    1.08       64      106     1.92    60.38      123
   1.08 -    1.01       59      106     1.95    55.66      115
   1.01 -    0.95       64      106     1.95    60.38      125
   0.95 -    0.90       65      106     1.97    61.32      128
   0.90 -    0.86       61      106     1.97    57.55      120
   0.86 -    0.83       60      106     1.85    56.60      111
   0.83 -    0.80       60      111     1.98    54.05      119
 ---------------------------------------------------------------
  12.28 -    0.80      621     1065     1.94    58.31     1207
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:04:34 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


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


Original cell in Angstroms and degrees: 

   4.355978   5.293243  12.280167  92.3669 104.2609 108.6580 

    1207 Reflections read from file exp_7302_auto.hkl

     120 Reflections used for space-group determination (up to diffraction limit of 1.70A); mean (I/sigma) =   -0.10


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


N (total) =           0     59     53     62     59     87     87     80    120


N (int>3sigma) =      0      1      1      0      2      1      3      2      3


Mean intensity =    0.0  -12.7   44.2  -38.7   -9.1   -4.6    3.7   -6.5   -8.6


Mean int/sigma =    0.0   -0.1    0.0   -0.2   -0.1   -0.1   -0.1   -0.1   -0.1

Lattice type: C chosen          Volume:       257.77

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       2.839    3.929   11.958   80.81   89.78   78.31 

Niggli form:     a.a =     8.060      b.b =    15.436      c.c =   143.001
                 b.c =     7.507      a.c =     0.129      a.b =     2.261 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.964 [    28] Vol =    128.9
Cell:    2.839   3.929  11.958   80.81   89.78   78.31    Volume:       128.88
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.5000  0.5000  1.0000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     25     29     28     28     41     37     38    120


N (int>3sigma) =      0      1      2      3      1      3      2      3      3


Mean intensity =    0.0   79.9  -13.3  106.3   70.4   55.9   27.5   35.3   -8.6


Mean int/sigma =    0.0    0.2   -0.2    0.3    0.2    0.1    0.0   -0.0   -0.1


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.597 [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    0.964       28

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=-0.10 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=4.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   2.839017   3.928926  11.958299  80.8055  89.7819  78.3051
ZERR    4.00   0.003039   0.030209   0.048212   0.0618   1.2128   0.1118
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 2.8390 3.9289 11.9583 80.8055 89.7820 78.3051
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 620,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 350
Resolution range: ( 5.900 - 0.801)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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  
-----------------------------------------------------------------------------------------------------------------
      1704-      258      129      129        66       2.0         422.94       1.17    0.545    0.545    0.802
       258-      165      122      122        63       1.9         207.91       0.79    0.665    0.665    1.118
       165-      108      125      125        63       2.0         135.17       0.57    0.815    0.815    1.508
       108-       64      123      123        63       2.0          84.91       0.36    0.838    0.838    1.982
        64-       12      123      123        63       2.0          39.92       0.18    0.958    0.958    4.578
        12-      -26      123      123        63       2.0          -7.60      -0.03    0.995    0.995    0.000
       -26-      -71      122      122        63       1.9         -49.71      -0.22    0.923    0.923    0.000
       -71-     -138      122      122        63       1.9        -101.59      -0.41    0.874    0.874    0.000
      -138-     -210      122      122        63       1.9        -168.81      -0.65    0.671    0.671    0.000
      -210-     -564      120      120        63       1.9        -303.85      -0.99    0.454    0.454    0.000
-----------------------------------------------------------------------------------------------------------------
      1704-     -564     1231     1231       633       1.9          29.02       0.09    0.704    0.704    6.689
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73      122      122       63                1.9         -11.39     -0.06     0.771    0.771    0.000   -0.027
  1.73- 1.37      123      123       63                2.0          30.52      0.07     0.604    0.604    5.820    0.302
  1.37- 1.20      125      125       64                2.0          43.01      0.14     0.629    0.629    4.632    0.262
  1.20- 1.08      129      129       67                1.9          44.33      0.06     0.682    0.682    5.299    0.186
  1.08- 1.01      119      119       61                2.0          15.56      0.07     0.669    0.669    8.474    0.072
  1.01- 0.95      127      127       65                2.0          52.69      0.20     0.784    0.784    3.846   -0.249
  0.95- 0.90      132      132       67                2.0           2.98      0.01     0.745    0.745   47.154   -0.035
  0.90- 0.86      122      122       62                2.0          38.16      0.14     0.713    0.713    4.713    0.059
  0.86- 0.83      111      111       60                1.9          57.75      0.18     0.640    0.640    3.156    0.263
  0.83- 0.80      121      121       61                2.0          18.69      0.06     0.794    0.794   13.877   -0.160
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80     1231     1231      633                1.9          29.02      0.09     0.704    0.704    6.689    0.076
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.90- 1.73      122      106       63    59.4        1.9         -11.39     -0.06     0.771    0.771    0.000   -0.027
  1.73- 1.37      123      106       63    59.4        2.0          30.52      0.10     0.604    0.604    5.820    0.302
  1.37- 1.20      125      106       64    60.4        2.0          43.01      0.20     0.629    0.629    4.632    0.262
  1.20- 1.08      129      106       67    63.2        1.9          44.33      0.08     0.682    0.682    5.299    0.186
  1.08- 1.01      119      106       61    57.5        2.0          15.56      0.09     0.669    0.669    8.474    0.072
  1.01- 0.95      127      106       65    61.3        2.0          52.69      0.28     0.784    0.784    3.846   -0.249
  0.95- 0.90      132      106       67    63.2        2.0           2.98      0.01     0.745    0.745   47.154   -0.035
  0.90- 0.86      122      106       62    58.5        2.0          38.16      0.21     0.713    0.713    4.713    0.059
  0.86- 0.83      111      106       60    56.6        1.9          57.75      0.24     0.640    0.640    3.156    0.263
  0.83- 0.80      121      110       61    55.5        2.0          18.69      0.08     0.794    0.794   13.877   -0.160
--------------------------------------------------------------------------------------------------------------------------
  5.90- 0.80     1231     1064      633    59.5        1.9          29.02      0.12     0.704    0.704    6.689    0.076
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
? singular matrix due to nobs<3 (nobs:0,count:31,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7302/exp_7302_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 1207 reflections on 447 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 2913 reflections on 36 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 2066 reflections on 36 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\olex2\temp\*.*)
AC6 unit cell: 4.35598 5.29324 12.28017 92.36692 104.26093 108.65796
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 14:04:38 2024)
? User interrupt (iRunAUTOCHEM)
Process olex2c.dll terminated (Thu Sep 19 14:04:43 2024)
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\struct\olex2_exp_7302_auto\exp_7302_auto_template.log" for further details

Process information (Thu Sep 19 14:04:45 2024)
ID: 16048; threads 59; handles 1555; mem 599500.00 (5968380.00)kB; time: 3d 2h 8m 49s

MEMORY INFO: Memory PF:12456.0, Ph:7414.0, V:5828.0;  
MEMORY INFO: Process info - Handles: 1554, Memory: PF:585.4,peak PF: 966.5, WS: 208.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
