
Process information (Thu Sep 19 14:42:19 2024)
ID: 16048; threads 63; handles 1574; mem 759144.00 (6138264.00)kB; time: 3d 2h 46m 23s

MEMORY INFO: Memory PF:12541.0, Ph:7226.0, V:5994.0;  
MEMORY INFO: Process info - Handles: 1572, Memory: PF:741.4,peak PF: 969.8, WS: 203.8, 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 14:42:19 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.run
AUTO INFO: Clearing peak tables (hunting=1000000 peaks,xyz=1000000 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7303\exp_7303.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:19 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 49 peaks in the peak location table
49 peak locations are merged to 14 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 14 unindexed peaks to the CrysAlis peak table (14 with profile info)


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

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:20 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 60 peaks in the peak location table
60 peak locations are merged to 17 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 17 unindexed peaks to the CrysAlis peak table (17 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:20 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:20 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 78 peaks in the peak location table
78 peak locations are merged to 23 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 23 unindexed peaks to the CrysAlis peak table (23 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:20 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749740!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 50(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
Peak table: 500(sub) 50(all)
Best cell:   146 indexed, Niggli aP(44, 0):    21.54    22.02    27.31    90.39   105.94   116.77 prim:  10993.49, red:   10993.49
UM TTTSOLUTION  1:   2 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
Peak table: 500(sub) 50(all)
Best cell:   146 indexed, Niggli aP(44, 0):    21.54    22.02    27.31    90.39   105.94   116.77 prim:  10993.49, red:   10993.49
UM TTTSOLUTION  1:   3 134(sub) 30(all), aP(44, 0)   16.42   21.35   41.11  91.59  92.17 108.29 pr:  13662.62, r:   13662.62
UM TTTSOLUTION  2:   4 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:   5 136(sub) 22(all), aP(31, 0)   22.76   66.54   74.58  87.73  84.11  85.27 pr: 111903.12, r:  111903.12
Peak table: 500(sub) 50(all)
Best cell:   134 indexed, Niggli aP(44, 0):    16.42    21.35    41.11    91.59    92.17   108.29 prim:  13662.62, red:   13662.62
UM TTTSOLUTION  1:   6 134(sub) 30(all), aP(44, 0)   16.42   21.35   41.11  91.59  92.17 108.29 pr:  13662.62, r:   13662.62
UM TTTSOLUTION  2:   7 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:   8 136(sub) 22(all), aP(31, 0)   22.76   66.54   74.58  87.73  84.11  85.27 pr: 111903.12, r:  111903.12
Peak table: 500(sub) 50(all)
Best cell:   134 indexed, Niggli aP(44, 0):    16.42    21.35    41.11    91.59    92.17   108.29 prim:  13662.62, red:   13662.62
UM TTTSOLUTION  1:   9 134(sub) 30(all), aP(44, 0)   16.42   21.35   41.11  91.59  92.17 108.29 pr:  13662.62, r:   13662.62
UM TTTSOLUTION  2:  10 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:  11 136(sub) 22(all), aP(31, 0)   22.76   66.54   74.58  87.73  84.11  85.27 pr: 111903.12, r:  111903.12
UM TTTSOLUTION  4:  12 156(sub) 22(all), aP(44, 0)   22.62   77.26   93.33 111.04  90.46  92.01 pr: 152079.51, r:  152079.51
UM TTTSOLUTION  5:  13 139(sub) 20(all), aP(31, 0)   10.24   22.24   72.72  83.86  87.80  79.47 pr:  16189.33, r:   16189.33
Peak table: 500(sub) 50(all)
Best cell:   134 indexed, Niggli aP(44, 0):    16.42    21.35    41.11    91.59    92.17   108.29 prim:  13662.62, red:   13662.62
UM TTTSOLUTION  1:  14 134(sub) 30(all), aP(44, 0)   16.42   21.35   41.11  91.59  92.17 108.29 pr:  13662.62, r:   13662.62
UM TTTSOLUTION  2:  15 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:  16 136(sub) 22(all), aP(31, 0)   22.76   66.54   74.58  87.73  84.11  85.27 pr: 111903.12, r:  111903.12
UM TTTSOLUTION  4:  17 156(sub) 22(all), aP(44, 0)   22.62   77.26   93.33 111.04  90.46  92.01 pr: 152079.51, r:  152079.51
UM TTTSOLUTION  5:  18 139(sub) 20(all), aP(31, 0)   10.24   22.24   72.72  83.86  87.80  79.47 pr:  16189.33, r:   16189.33
Peak table: 500(sub) 50(all)
Best cell:   134 indexed, Niggli aP(44, 0):    16.42    21.35    41.11    91.59    92.17   108.29 prim:  13662.62, red:   13662.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 134(sub) 30(all), aP(44, 0)   16.42   21.35   41.11  91.59  92.17 108.29 pr:  13662.62, r:   13662.62
UM TTTSOLUTION  2:  20 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:  21 152(sub) 22(all), aP(44, 0)   22.54   28.84   65.64  98.88  95.01  96.94 pr:  41612.82, r:   41612.82
UM TTTSOLUTION  4:  22 136(sub) 22(all), aP(31, 0)   22.76   66.54   74.58  87.73  84.11  85.27 pr: 111903.12, r:  111903.12
UM TTTSOLUTION  5:  23 156(sub) 22(all), aP(44, 0)   22.62   77.26   93.33 111.04  90.46  92.01 pr: 152079.51, r:  152079.51
UM TTTSOLUTION  6:  24 139(sub) 20(all), aP(31, 0)   10.24   22.24   72.72  83.86  87.80  79.47 pr:  16189.33, r:   16189.33
Peak table: 500(sub) 50(all)
Best cell:   134 indexed, Niggli aP(44, 0):    16.42    21.35    41.11    91.59    92.17   108.29 prim:  13662.62, red:   13662.62
UM TTTSOLUTION  1:  25 134(sub) 30(all), aP(44, 0)   16.42   21.35   41.11  91.59  92.17 108.29 pr:  13662.62, r:   13662.62
UM TTTSOLUTION  2:  26 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:  27 152(sub) 22(all), aP(44, 0)   22.54   28.84   65.64  98.88  95.01  96.94 pr:  41612.82, r:   41612.82
UM TTTSOLUTION  4:  28 136(sub) 22(all), aP(31, 0)   22.76   66.54   74.58  87.73  84.11  85.27 pr: 111903.12, r:  111903.12
UM TTTSOLUTION  5:  29 156(sub) 22(all), aP(44, 0)   22.62   77.26   93.33 111.04  90.46  92.01 pr: 152079.51, r:  152079.51
UM TTTSOLUTION  6:  30 139(sub) 20(all), aP(31, 0)   10.24   22.24   72.72  83.86  87.80  79.47 pr:  16189.33, r:   16189.33
Peak table: 500(sub) 50(all)
Best cell:   134 indexed, Niggli aP(44, 0):    16.42    21.35    41.11    91.59    92.17   108.29 prim:  13662.62, red:   13662.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  2:  32 146(sub) 22(all), aP(44, 0)   21.54   22.02   27.31  90.39 105.94 116.77 pr:  10993.49, r:   10993.49
UM TTTSOLUTION  3:  33 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  4:  34 150(sub) 22(all), aP(31, 0)   22.64   66.88   74.45  87.00  83.61  85.73 pr: 111622.54, r:  111622.54
UM TTTSOLUTION  5:  35 156(sub) 22(all), aP(44, 0)   22.62   77.26   93.33 111.04  90.46  92.01 pr: 152079.51, r:  152079.51
UM TTTSOLUTION  6:  36 139(sub) 20(all), aP(31, 0)   10.24   22.24   72.72  83.86  87.80  79.47 pr:  16189.33, r:   16189.33
UM TTTSOLUTION  7:  37 157(sub) 14(all), aP(31, 0)   20.03   21.12   23.50  68.58  88.68  65.78 pr:   8346.54, r:    8346.54
Peak table: 500(sub) 50(all)
Best cell:   194 indexed, Niggli aP(44, 0):    19.22    19.43    42.20    99.22    90.77   108.00 prim:  14760.30, red:   14760.30
UM TTTSOLUTION  1:  38 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  2:  39 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  3:  40 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  4:  41 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
Peak table: 500(sub) 50(all)
Best cell:   247 indexed, Niggli aP(31, 0):    22.48    65.92    86.73    74.83    89.52    87.97 prim: 123933.34, red:  123933.34
UM TTTSOLUTION  1:  42 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  2:  43 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  3:  44 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  4:  45 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
Peak table: 500(sub) 50(all)
Best cell:   247 indexed, Niggli aP(31, 0):    22.48    65.92    86.73    74.83    89.52    87.97 prim: 123933.34, red:  123933.34
UM TTTSOLUTION  1:  46 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  2:  47 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  3:  48 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  4:  49 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
Peak table: 500(sub) 50(all)
Best cell:   247 indexed, Niggli aP(31, 0):    22.48    65.92    86.73    74.83    89.52    87.97 prim: 123933.34, red:  123933.34
UM TTTSOLUTION  1:  50 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  2:  51 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  3:  52 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  4:  53 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
Peak table: 500(sub) 50(all)
Best cell:   247 indexed, Niggli aP(31, 0):    22.48    65.92    86.73    74.83    89.52    87.97 prim: 123933.34, red:  123933.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  2:  55 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  3:  56 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  4:  57 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  5:  58 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  6:  59 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
UM TTTSOLUTION  7:  60 181(sub) 22(all), aP(44, 0)   22.41   67.67   70.15 106.07  94.44  93.31 pr: 101591.05, r:  101591.05
Peak table: 500(sub) 50(all)
Best cell:   240 indexed, Niggli aP(44, 0):    22.69    47.70    70.12    91.57    95.05    98.69 prim:  74657.81, red:   74657.81
UM TTTSOLUTION  1:  61 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  2:  62 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  3:  63 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  4:  64 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  5:  65 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  6:  66 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
UM TTTSOLUTION  7:  67 181(sub) 22(all), aP(44, 0)   22.41   67.67   70.15 106.07  94.44  93.31 pr: 101591.05, r:  101591.05
Peak table: 500(sub) 50(all)
Best cell:   240 indexed, Niggli aP(44, 0):    22.69    47.70    70.12    91.57    95.05    98.69 prim:  74657.81, red:   74657.81
UM TTTSOLUTION  1:  68 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  2:  69 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  3:  70 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  4:  71 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  5:  72 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  6:  73 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
UM TTTSOLUTION  7:  74 181(sub) 22(all), aP(44, 0)   22.41   67.67   70.15 106.07  94.44  93.31 pr: 101591.05, r:  101591.05
Peak table: 500(sub) 50(all)
Best cell:   240 indexed, Niggli aP(44, 0):    22.69    47.70    70.12    91.57    95.05    98.69 prim:  74657.81, red:   74657.81
UM TTTSOLUTION  1:  75 191(sub) 32(all), mC(27, 2)   77.09   22.54   86.46  89.46 126.05  89.34 pr:  60720.36, r:  121440.73
UM TTTSOLUTION  2:  76 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  3:  77 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  4:  78 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  5:  79 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  6:  80 175(sub) 22(all), aP(44, 0)   22.56   28.64   66.40  98.45  95.42  97.30 pr:  41817.98, r:   41817.98
UM TTTSOLUTION  7:  81 213(sub) 22(all), aP(31, 0)   22.18   56.69   68.84  88.24  87.62  87.10 pr:  86333.23, r:   86333.23
Peak table: 500(sub) 50(all)
Best cell:   191 indexed, Niggli mC(27, 2):    77.09    22.54    86.46    89.46   126.05    89.34 prim:  60720.36, red:  121440.73
UM TTTSOLUTION  1:  82 232(sub) 32(all), aP(44, 0)   20.15   22.50   47.30  97.57  91.48 114.97 pr:  19191.68, r:   19191.68
UM TTTSOLUTION  2:  83 191(sub) 32(all), mC(27, 2)   77.09   22.54   86.46  89.46 126.05  89.34 pr:  60720.36, r:  121440.73
UM TTTSOLUTION  3:  84 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  4:  85 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  5:  86 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  6:  87 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  7:  88 185(sub) 24(all), aP(44, 0)   44.59   68.36   79.77 110.03  94.38 104.18 pr: 218050.98, r:  218050.98
Peak table: 500(sub) 50(all)
Best cell:   232 indexed, Niggli aP(44, 0):    20.15    22.50    47.30    97.57    91.48   114.97 prim:  19191.68, red:   19191.68
UM TTTSOLUTION  1:  89 232(sub) 32(all), aP(44, 0)   20.15   22.50   47.30  97.57  91.48 114.97 pr:  19191.68, r:   19191.68
UM TTTSOLUTION  2:  90 191(sub) 32(all), mC(27, 2)   77.09   22.54   86.46  89.46 126.05  89.34 pr:  60720.36, r:  121440.73
UM TTTSOLUTION  3:  91 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  4:  92 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  5:  93 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  6:  94 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  7:  95 185(sub) 24(all), aP(44, 0)   44.59   68.36   79.77 110.03  94.38 104.18 pr: 218050.98, r:  218050.98
Peak table: 500(sub) 50(all)
Best cell:   232 indexed, Niggli aP(44, 0):    20.15    22.50    47.30    97.57    91.48   114.97 prim:  19191.68, red:   19191.68
UM TTTSOLUTION  1:  96 232(sub) 32(all), aP(44, 0)   20.15   22.50   47.30  97.57  91.48 114.97 pr:  19191.68, r:   19191.68
UM TTTSOLUTION  2:  97 191(sub) 32(all), mC(27, 2)   77.09   22.54   86.46  89.46 126.05  89.34 pr:  60720.36, r:  121440.73
UM TTTSOLUTION  3:  98 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  4:  99 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  5: 100 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  6: 101 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  7: 102 185(sub) 24(all), aP(44, 0)   44.59   68.36   79.77 110.03  94.38 104.18 pr: 218050.98, r:  218050.98
Peak table: 500(sub) 50(all)
Best cell:   232 indexed, Niggli aP(44, 0):    20.15    22.50    47.30    97.57    91.48   114.97 prim:  19191.68, red:   19191.68
UM TTTSOLUTION  1: 103 232(sub) 32(all), aP(44, 0)   20.15   22.50   47.30  97.57  91.48 114.97 pr:  19191.68, r:   19191.68
UM TTTSOLUTION  2: 104 191(sub) 32(all), mC(27, 2)   77.09   22.54   86.46  89.46 126.05  89.34 pr:  60720.36, r:  121440.73
UM TTTSOLUTION  3: 105 240(sub) 32(all), aP(44, 0)   22.69   47.70   70.12  91.57  95.05  98.69 pr:  74657.81, r:   74657.81
UM TTTSOLUTION  4: 106 247(sub) 32(all), aP(31, 0)   22.48   65.92   86.73  74.83  89.52  87.97 pr: 123933.34, r:  123933.34
UM TTTSOLUTION  5: 107 242(sub) 32(all), aP(31, 0)   22.43   70.16   93.98  74.87  88.72  85.67 pr: 142389.22, r:  142389.22
UM TTTSOLUTION  6: 108 194(sub) 24(all), aP(44, 0)   19.22   19.43   42.20  99.22  90.77 108.00 pr:  14760.30, r:   14760.30
UM TTTSOLUTION  7: 109 185(sub) 24(all), aP(44, 0)   44.59   68.36   79.77 110.03  94.38 104.18 pr: 218050.98, r:  218050.98
Peak table: 500(sub) 50(all)
Best cell:   232 indexed, Niggli aP(44, 0):    20.15    22.50    47.30    97.57    91.48   114.97 prim:  19191.68, red:   19191.68
Make subset: 0.00032
Make T-vectors: 0.14340
Make unit cell: 0.28356
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 50 (total:50,skipped:0) (64.00%)
   UB - matrix:
       0.000473    0.000783   -0.000356   (  0.000053    0.000055    0.000003 )
       0.000992    0.000814    0.000370   (  0.000105    0.000108    0.000005 )
       0.000834   -0.000527   -0.000158   (  0.000021    0.000022    0.000001 )
   M - matrix:
       0.000002    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.27(15) 22.4(2)  47.1(6)       
      97.1(9)   89.3(8) 116.0(9) 
      V = 19093(300) 
UB fit with 32 obs out of 50 (total:50,skipped:0) (64.00%)
   UB - matrix:
       0.000473    0.000791   -0.000367   (  0.000000    0.000007    0.000010 )
       0.000992    0.000825    0.000354   (  0.000000    0.000006    0.000008 )
       0.000833   -0.000518   -0.000170   (  0.000000    0.000007    0.000009 )
   M - matrix:
       0.000002    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.27(15) 22.4(2)  47.1(6)       
      97.1(9)   89.3(8) 116.0(9) 
      V = 19093(300) 
UB fit with 32 obs out of 50 (total:50,skipped:0) (64.00%)
   UB - matrix:
       0.000473    0.000791   -0.000367   (  0.000000    0.000007    0.000010 )
       0.000992    0.000825    0.000354   (  0.000000    0.000006    0.000008 )
       0.000833   -0.000518   -0.000170   (  0.000000    0.000007    0.000009 )
   M - matrix:
       0.000002    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.27(15) 22.4(2)  47.1(6)       
      97.1(9)   89.3(8) 116.0(9) 
      V = 19093(300) 
Primitive unit cell refinement
UB fit with 32 obs out of 50 (total:50,skipped:0) (64.00%)
   UB - matrix:
       0.000473    0.000791   -0.000367   (  0.000000    0.000007    0.000010 )
       0.000992    0.000825    0.000354   (  0.000000    0.000006    0.000008 )
       0.000833   -0.000518   -0.000170   (  0.000000    0.000007    0.000009 )
   M - matrix:
       0.000002    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.27(15) 22.4(2)  47.1(6)       
      97.1(9)   89.3(8) 116.0(9) 
      V = 19093(300) 
   No constraint
   UB - matrix:
      -0.000396   -0.000077    0.000367   (  0.000003    0.000004    0.000010 )
      -0.000413   -0.000579   -0.000354   (  0.000003    0.000003    0.000008 )
       0.000259   -0.001092    0.000170   (  0.000003    0.000003    0.000009 )
   M - matrix:
       0.000000   -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    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000396   -0.000077    0.000367   (  0.000003    0.000004    0.000010 )
      -0.000413   -0.000579   -0.000354   (  0.000003    0.000003    0.000008 )
       0.000259   -0.001092    0.000170   (  0.000003    0.000003    0.000009 )
   M - matrix:
       0.000000    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    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 50 (total:50,skipped:0) (64.00%)
    unit cell:
      40.3(5) 20.27(14) 47.1(6)       
      89.3(8) 97.6(10)  89.1(8) 
      V = 38185(600) 
    unit cell:
      43.9(6) 22.21(8) 39(3)        
      90.0    93(4)    90.0   
      V = 38185(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 1726749741!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 23(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 100(sub) 12(all), aP(44, 0)    7.00   11.36   16.03  96.86  96.07  98.00 pr:   1243.41, r:    1243.41
UM TTTSOLUTION  2:   2 76(sub) 8(all), aP(44, 0)    6.77   11.85   25.26  93.14  95.95  95.44 pr:   2001.63, r:    2001.63
Peak table: 500(sub) 23(all)
Best cell:   100 indexed, Niggli aP(44, 0):     7.00    11.36    16.03    96.86    96.07    98.00 prim:   1243.41, red:    1243.41
UM TTTSOLUTION  1:   3 100(sub) 12(all), aP(44, 0)    7.00   11.36   16.03  96.86  96.07  98.00 pr:   1243.41, r:    1243.41
UM TTTSOLUTION  2:   4 84(sub) 11(all), aP(31, 0)    7.20   17.70   27.06  72.49  86.15  81.28 pr:   3248.48, r:    3248.48
UM TTTSOLUTION  3:   5 73(sub) 9(all), aP(44, 0)    7.19   16.20   21.58 110.35  91.45  90.67 pr:   2356.13, r:    2356.13
UM TTTSOLUTION  4:   6 76(sub) 8(all), aP(44, 0)    6.77   11.85   25.26  93.14  95.95  95.44 pr:   2001.63, r:    2001.63
Peak table: 500(sub) 23(all)
Best cell:   100 indexed, Niggli aP(44, 0):     7.00    11.36    16.03    96.86    96.07    98.00 prim:   1243.41, red:    1243.41
UM TTTSOLUTION  1:   7 100(sub) 12(all), aP(44, 0)    7.00   11.36   16.03  96.86  96.07  98.00 pr:   1243.41, r:    1243.41
UM TTTSOLUTION  2:   8 84(sub) 11(all), aP(31, 0)    7.20   17.70   27.06  72.49  86.15  81.28 pr:   3248.48, r:    3248.48
UM TTTSOLUTION  3:   9 73(sub) 9(all), aP(44, 0)    7.19   16.20   21.58 110.35  91.45  90.67 pr:   2356.13, r:    2356.13
UM TTTSOLUTION  4:  10 76(sub) 8(all), aP(44, 0)    6.77   11.85   25.26  93.14  95.95  95.44 pr:   2001.63, r:    2001.63
Peak table: 500(sub) 23(all)
Best cell:   100 indexed, Niggli aP(44, 0):     7.00    11.36    16.03    96.86    96.07    98.00 prim:   1243.41, red:    1243.41
UM TTTSOLUTION  1:  11 100(sub) 12(all), aP(44, 0)    7.00   11.36   16.03  96.86  96.07  98.00 pr:   1243.41, r:    1243.41
UM TTTSOLUTION  2:  12 84(sub) 11(all), aP(31, 0)    7.20   17.70   27.06  72.49  86.15  81.28 pr:   3248.48, r:    3248.48
UM TTTSOLUTION  3:  13 73(sub) 9(all), aP(44, 0)    7.19   16.20   21.58 110.35  91.45  90.67 pr:   2356.13, r:    2356.13
UM TTTSOLUTION  4:  14 76(sub) 8(all), aP(44, 0)    6.77   11.85   25.26  93.14  95.95  95.44 pr:   2001.63, r:    2001.63
Peak table: 500(sub) 23(all)
Best cell:   100 indexed, Niggli aP(44, 0):     7.00    11.36    16.03    96.86    96.07    98.00 prim:   1243.41, red:    1243.41
Make subset: 0.00071
Make T-vectors: 0.08278
Make unit cell: 0.08052
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 23 (total:23,skipped:0) (56.52%)
   UB - matrix:
       0.001580    0.000381   -0.001297   (  0.000003    0.000004    0.000010 )
       0.002182    0.001788    0.000834   (  0.000003    0.000003    0.000008 )
       0.002460   -0.001317    0.000387   (  0.000003    0.000003    0.000009 )
   M - matrix:
       0.000012    0.000002    0.000003   (  0.000001    0.000000    0.000001 )
       0.000002    0.000006    0.000002   (  0.000000    0.000001    0.000001 )
       0.000003    0.000002    0.000003   (  0.000001    0.000001    0.000001 )
    unit cell:
        8(1)   11(1)  18(3)        
      109(15) 119(16) 92(13) 
      V = 1401(200) 
UB fit with 13 obs out of 23 (total:23,skipped:0) (56.52%)
   UB - matrix:
       0.001469    0.000541   -0.000805   (  0.000045    0.000062    0.000191 )
       0.002068    0.001983    0.001385   (  0.000071    0.000099    0.000304 )
       0.002406   -0.001243    0.000582   (  0.000104    0.000146    0.000447 )
   M - matrix:
       0.000012    0.000002    0.000003   (  0.000001    0.000000    0.000001 )
       0.000002    0.000006    0.000002   (  0.000000    0.000001    0.000001 )
       0.000003    0.000002    0.000003   (  0.000001    0.000001    0.000001 )
    unit cell:
        8(1)   11(1)  18(3)        
      109(15) 119(16) 92(13) 
      V = 1401(200) 
UB fit with 12 obs out of 23 (total:23,skipped:0) (52.17%)
   UB - matrix:
       0.001469    0.000541   -0.000805   (  0.000045    0.000062    0.000191 )
       0.002068    0.001983    0.001385   (  0.000071    0.000099    0.000304 )
       0.002406   -0.001243    0.000582   (  0.000104    0.000146    0.000447 )
   M - matrix:
       0.000012    0.000002    0.000003   (  0.000001    0.000000    0.000001 )
       0.000002    0.000006    0.000002   (  0.000000    0.000001    0.000001 )
       0.000003    0.000002    0.000003   (  0.000001    0.000001    0.000001 )
    unit cell:
        8(1)   12(1)  19(3)        
      115(14) 115(14) 89(11) 
      V = 1383(200) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 13 obs out of 23 (total:23,skipped:0) (56.52%)
   UB - matrix:
       0.001580    0.000381   -0.001297   (  0.000045    0.000062    0.000191 )
       0.002182    0.001788    0.000834   (  0.000071    0.000099    0.000304 )
       0.002460   -0.001317    0.000387   (  0.000104    0.000146    0.000447 )
   M - matrix:
       0.000012    0.000002    0.000003   (  0.000001    0.000000    0.000001 )
       0.000002    0.000006    0.000002   (  0.000000    0.000001    0.000001 )
       0.000003    0.000002    0.000003   (  0.000001    0.000001    0.000001 )
    unit cell:
        8(1)   11(1)  18(3)        
      109(15) 119(16) 92(13) 
      V = 1401(200) 
   UB - matrix:
       0.001469    0.000541   -0.000805   (  0.000045    0.000062    0.000191 )
       0.002068    0.001983    0.001385   (  0.000071    0.000099    0.000304 )
       0.002406   -0.001243    0.000582   (  0.000104    0.000146    0.000447 )
   M - matrix:
       0.000012    0.000002    0.000003   (  0.000001    0.000000    0.000001 )
       0.000002    0.000006    0.000002   (  0.000000    0.000001    0.000001 )
       0.000003    0.000002    0.000003   (  0.000001    0.000001    0.000001 )
UB fit with 12 obs out of 23 (total:23,skipped:0) (52.17%)
    unit cell:
        8(1)   11(1)  18(3)        
      109(15) 119(16) 92(13) 
      V = 1401(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:21 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:21 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 98 peaks in the peak location table
98 peak locations are merged to 27 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 27 unindexed peaks to the CrysAlis peak table (27 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:21 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
38 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 1726749741!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:   2 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTTSOLUTION  1:   3 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:   4 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:   5 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:   6 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTTSOLUTION  1:   7 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:   8 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:   9 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  10 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTTSOLUTION  1:  11 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  12 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  13 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  14 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  16 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  17 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  18 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTTSOLUTION  1:  19 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  20 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  21 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  22 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  24 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  25 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  26 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTTSOLUTION  1:  27 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  28 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  29 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  30 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  32 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  33 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  34 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
UM TTTSOLUTION  1:  35 116(sub) 16(all), aP(44, 0)   18.94   27.25   94.23  92.03  93.70 108.70 pr:  45885.36, r:   45885.36
UM TTTSOLUTION  2:  36 121(sub) 14(all), mC(39, 2)  124.95   18.51   93.52  90.58 106.18  89.83 pr: 103855.22, r:  207710.43
UM TTTSOLUTION  3:  37 154(sub) 12(all), aP(31, 0)   11.59   18.14   43.28  82.29  85.49  84.82 pr:   8957.69, r:    8957.69
UM TTTSOLUTION  4:  38 125(sub) 12(all), aP(44, 0)   14.46   17.97   46.03  99.15  91.59  93.80 pr:  11771.54, r:   11771.54
Peak table: 500(sub) 38(all)
Best cell:   116 indexed, Niggli aP(44, 0):    18.94    27.25    94.23    92.03    93.70   108.70 prim:  45885.36, red:   45885.36
Make subset: 0.00032
Make T-vectors: 0.10822
Make unit cell: 0.12097
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
      -0.000323   -0.000752    0.000157   (  0.000045    0.000062    0.000191 )
      -0.001305   -0.000318   -0.000118   (  0.000071    0.000099    0.000304 )
       0.000405   -0.000531   -0.000181   (  0.000104    0.000146    0.000447 )
   M - matrix:
       0.000002    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:
      18.0(5)  22(1)  91(5)       
      74(5)   104(3) 100(3) 
      V = 33694(2000) 
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
      -0.000231   -0.000932    0.000222   (  0.000023    0.000044    0.000016 )
      -0.001343   -0.000245   -0.000144   (  0.000008    0.000015    0.000006 )
       0.000490   -0.000696   -0.000122   (  0.000030    0.000057    0.000020 )
   M - matrix:
       0.000002    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:
      18.0(5)  22(1)  91(5)       
      74(5)   104(3) 100(3) 
      V = 33694(2000) 
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
      -0.000231   -0.000932    0.000222   (  0.000023    0.000044    0.000016 )
      -0.001343   -0.000245   -0.000144   (  0.000008    0.000015    0.000006 )
       0.000490   -0.000696   -0.000122   (  0.000030    0.000057    0.000020 )
   M - matrix:
       0.000002    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:
      18.0(5)  22(1)  91(5)       
      74(5)   104(3) 100(3) 
      V = 33694(2000) 
Primitive unit cell refinement
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
      -0.000231   -0.000932    0.000222   (  0.000023    0.000044    0.000016 )
      -0.001343   -0.000245   -0.000144   (  0.000008    0.000015    0.000006 )
       0.000490   -0.000696   -0.000122   (  0.000030    0.000057    0.000020 )
   M - matrix:
       0.000002    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:
      18.0(5)  22(1)  91(5)       
      74(5)   104(3) 100(3) 
      V = 33694(2000) 
   No constraint
   UB - matrix:
      -0.000470   -0.000187   -0.000645   (  0.000007    0.000015    0.000026 )
      -0.001183    0.000111   -0.000449   (  0.000005    0.000010    0.000018 )
       0.000572    0.000204   -0.000670   (  0.000013    0.000027    0.000048 )
   M - matrix:
       0.000002    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    0.000001   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000470   -0.000187   -0.000645   (  0.000007    0.000015    0.000026 )
      -0.001183    0.000111   -0.000449   (  0.000005    0.000010    0.000018 )
       0.000572    0.000204   -0.000670   (  0.000013    0.000027    0.000048 )
   M - matrix:
       0.000002    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    0.000001   (  0.000000    0.000000    0.000001 )
UB fit with 18 obs out of 38 (total:38,skipped:0) (47.37%)
    unit cell:
      19.6(6)  89(4)  27(1)       
      73(4)   111(4) 105(3) 
      V = 41121(2000) 
    unit cell:
      19(3)  92(20) 24(15)       
      90(2) 101(16) 91(2)  
      V = 41121(20000) 
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 1726749742!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 27(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 67(sub) 13(all), aP(31, 0)   10.00   11.99   13.94  88.27  72.62  84.21 pr:   1587.27, r:    1587.27
Peak table: 500(sub) 27(all)
Best cell:    67 indexed, Niggli aP(31, 0):    10.00    11.99    13.94    88.27    72.62    84.21 prim:   1587.27, red:    1587.27
UM TTTSOLUTION  1:   2 67(sub) 13(all), aP(31, 0)   10.00   11.99   13.94  88.27  72.62  84.21 pr:   1587.27, r:    1587.27
Peak table: 500(sub) 27(all)
Best cell:    67 indexed, Niggli aP(31, 0):    10.00    11.99    13.94    88.27    72.62    84.21 prim:   1587.27, red:    1587.27
UM TTTSOLUTION  1:   3 67(sub) 13(all), aP(31, 0)   10.00   11.99   13.94  88.27  72.62  84.21 pr:   1587.27, r:    1587.27
Peak table: 500(sub) 27(all)
Best cell:    67 indexed, Niggli aP(31, 0):    10.00    11.99    13.94    88.27    72.62    84.21 prim:   1587.27, red:    1587.27
UM TTTSOLUTION  1:   4 67(sub) 13(all), aP(31, 0)   10.00   11.99   13.94  88.27  72.62  84.21 pr:   1587.27, r:    1587.27
Peak table: 500(sub) 27(all)
Best cell:    67 indexed, Niggli aP(31, 0):    10.00    11.99    13.94    88.27    72.62    84.21 prim:   1587.27, red:    1587.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 67(sub) 13(all), aP(31, 0)   10.00   11.99   13.94  88.27  72.62  84.21 pr:   1587.27, r:    1587.27
Peak table: 500(sub) 27(all)
Best cell:    67 indexed, Niggli aP(31, 0):    10.00    11.99    13.94    88.27    72.62    84.21 prim:   1587.27, red:    1587.27
UM TTTSOLUTION  1:   6 67(sub) 13(all), aP(31, 0)   10.00   11.99   13.94  88.27  72.62  84.21 pr:   1587.27, r:    1587.27
Peak table: 500(sub) 27(all)
Best cell:    67 indexed, Niggli aP(31, 0):    10.00    11.99    13.94    88.27    72.62    84.21 prim:   1587.27, red:    1587.27
Make subset: 0.00036
Make T-vectors: 0.06205
Make unit cell: 0.07015
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 27 (total:27,skipped:0) (48.15%)
   UB - matrix:
      -0.000181   -0.001618    0.001203   (  0.000007    0.000015    0.000026 )
       0.001762   -0.001183   -0.001341   (  0.000005    0.000010    0.000018 )
       0.001961    0.000641    0.000561   (  0.000013    0.000027    0.000048 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.1(6) 11.7(5) 14.3(7)       
      87(4)   77(5)   84(4)   
      V = 1638(140) 
UB fit with 13 obs out of 27 (total:27,skipped:0) (48.15%)
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000041    0.000038    0.000071 )
       0.001666   -0.001256   -0.001197   (  0.000093    0.000087    0.000161 )
       0.001945    0.000628    0.000603   (  0.000086    0.000081    0.000150 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.1(6) 11.7(5) 14.3(7)       
      87(4)   77(5)   84(4)   
      V = 1638(140) 
UB fit with 13 obs out of 27 (total:27,skipped:0) (48.15%)
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000041    0.000038    0.000071 )
       0.001666   -0.001256   -0.001197   (  0.000093    0.000087    0.000161 )
       0.001945    0.000628    0.000603   (  0.000086    0.000081    0.000150 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.1(6) 11.7(5) 14.3(7)       
      87(4)   77(5)   84(4)   
      V = 1638(140) 
Primitive unit cell refinement
UB fit with 13 obs out of 27 (total:27,skipped:0) (48.15%)
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000041    0.000038    0.000071 )
       0.001666   -0.001256   -0.001197   (  0.000093    0.000087    0.000161 )
       0.001945    0.000628    0.000603   (  0.000086    0.000081    0.000150 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.1(6) 11.7(5) 14.3(7)       
      87(4)   77(5)   84(4)   
      V = 1638(140) 
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000041    0.000038    0.000071 )
       0.001666   -0.001256   -0.001197   (  0.000093    0.000087    0.000161 )
       0.001945    0.000628    0.000603   (  0.000086    0.000081    0.000150 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 27 (total:27,skipped:0) (48.15%)
    unit cell:
      10.1(6) 11.7(5) 14.3(7)       
      87(4)   77(5)   84(4)   
      V = 1638(140) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:22 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: 124 peaks in the peak location table
124 peak locations are merged to 38 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 38 unindexed peaks to the CrysAlis peak table (38 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:22 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
70 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 1726749742!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 70(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 70(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00175
Make T-vectors: 0.22187
Make unit cell: 0.07694
Primitive unit cell refinement
UB fit with 8 obs out of 70 (total:70,skipped:0) (11.43%)
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000041    0.000038    0.000071 )
       0.001666   -0.001256   -0.001197   (  0.000093    0.000087    0.000161 )
       0.001945    0.000628    0.000603   (  0.000086    0.000081    0.000150 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.90(6) 11.81(9) 15.78(12)       
      90.5(6)  70.6(6)  87.6(6)   
      V = 1737(20) 
   UB - matrix:
      -0.000122   -0.001560    0.001090   (  0.000013    0.000012    0.000022 )
       0.001690   -0.001225   -0.001242   (  0.000007    0.000006    0.000011 )
       0.002092    0.000771    0.000343   (  0.000009    0.000009    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 8 obs out of 70 (total:70,skipped:0) (11.43%)
    unit cell:
       9.90(6) 11.81(9) 15.78(12)       
      90.5(6)  70.6(6)  87.6(6)   
      V = 1737(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 1726749743!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00201
Make T-vectors: 0.18455
Make unit cell: 0.09726
   UB - matrix:
      -0.000122   -0.001560    0.001090   (  0.000013    0.000012    0.000022 )
       0.001690   -0.001225   -0.001242   (  0.000007    0.000006    0.000011 )
       0.002092    0.000771    0.000343   (  0.000009    0.000009    0.000016 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 38 (total:38,skipped:0) (39.47%)
    unit cell:
      10.0(6) 11.8(5) 14.7(7)       
      89(4)   76(4)   84(4)   
      V = 1677(140) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.000166   -0.001605    0.001166   (  0.000042    0.000039    0.000073 )
       0.001668   -0.001255   -0.001200   (  0.000084    0.000079    0.000146 )
       0.001979    0.000657    0.000547   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 38 (total:38,skipped:0) (39.47%)
    unit cell:
      10.0(6) 11.8(5) 14.7(7)       
      89(4)   76(4)   84(4)   
      V = 1677(140) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:23 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:23 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 136 peaks in the peak location table
136 peak locations are merged to 40 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 40 unindexed peaks to the CrysAlis peak table (40 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:23 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749743!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00179
Make T-vectors: 0.24247
Make unit cell: 0.10700
Primitive unit cell refinement
UB fit with 8 obs out of 66 (total:66,skipped:0) (12.12%)
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000042    0.000039    0.000073 )
       0.001666   -0.001256   -0.001197   (  0.000084    0.000079    0.000146 )
       0.001945    0.000628    0.000603   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.90(6) 11.81(9) 15.78(12)       
      90.5(6)  70.6(6)  87.6(6)   
      V = 1737(20) 
   UB - matrix:
      -0.000122   -0.001560    0.001090   (  0.000013    0.000012    0.000022 )
       0.001690   -0.001225   -0.001242   (  0.000007    0.000006    0.000011 )
       0.002092    0.000771    0.000343   (  0.000009    0.000009    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 8 obs out of 66 (total:66,skipped:0) (12.12%)
    unit cell:
       9.90(6) 11.81(9) 15.78(12)       
      90.5(6)  70.6(6)  87.6(6)   
      V = 1737(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 1726749743!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 40(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 40(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00204
Make T-vectors: 0.19323
Make unit cell: 0.10610
   UB - matrix:
      -0.000122   -0.001560    0.001090   (  0.000013    0.000012    0.000022 )
       0.001690   -0.001225   -0.001242   (  0.000007    0.000006    0.000011 )
       0.002092    0.000771    0.000343   (  0.000009    0.000009    0.000016 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 40 (total:40,skipped:0) (37.50%)
    unit cell:
      10.0(6) 11.8(5) 14.7(7)       
      89(4)   76(4)   84(4)   
      V = 1677(140) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.000166   -0.001605    0.001166   (  0.000042    0.000039    0.000073 )
       0.001668   -0.001255   -0.001200   (  0.000084    0.000079    0.000146 )
       0.001979    0.000657    0.000547   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 40 (total:40,skipped:0) (37.50%)
    unit cell:
      10.0(6) 11.8(5) 14.7(7)       
      89(4)   76(4)   84(4)   
      V = 1677(140) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:24 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:24 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 178 peaks in the peak location table
178 peak locations are merged to 55 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 55 unindexed peaks to the CrysAlis peak table (55 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:24 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749744!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.02958
Make unit cell: 0.03848
Primitive unit cell refinement
UB fit with 10 obs out of 129 (total:129,skipped:0) (7.75%)
   UB - matrix:
      -0.000192   -0.001628    0.001211   (  0.000042    0.000039    0.000073 )
       0.001666   -0.001256   -0.001197   (  0.000084    0.000079    0.000146 )
       0.001945    0.000628    0.000603   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.91(9) 11.82(10) 15.81(14)       
      90.7(7)  71.3(8)   87.3(7)   
      V = 1751(20) 
   UB - matrix:
      -0.000119   -0.001557    0.001084   (  0.000011    0.000010    0.000019 )
       0.001682   -0.001233   -0.001228   (  0.000011    0.000011    0.000019 )
       0.002082    0.000761    0.000360   (  0.000014    0.000013    0.000024 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 129 (total:129,skipped:0) (8.53%)
    unit cell:
       9.91(9) 11.82(10) 15.81(14)       
      90.7(7)  71.3(8)   87.3(7)   
      V = 1751(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 1726749744!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 55(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 55(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00193
Make T-vectors: 0.20335
Make unit cell: 0.07099
   UB - matrix:
      -0.000119   -0.001557    0.001084   (  0.000011    0.000010    0.000019 )
       0.001682   -0.001233   -0.001228   (  0.000011    0.000011    0.000019 )
       0.002082    0.000761    0.000360   (  0.000014    0.000013    0.000024 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 55 (total:55,skipped:0) (27.27%)
    unit cell:
      10.0(6) 11.8(5) 14.7(7)       
      89(4)   76(4)   84(4)   
      V = 1677(140) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.000166   -0.001605    0.001166   (  0.000042    0.000039    0.000073 )
       0.001668   -0.001255   -0.001200   (  0.000084    0.000079    0.000146 )
       0.001979    0.000657    0.000547   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 55 (total:55,skipped:0) (27.27%)
    unit cell:
      10.0(6) 11.8(5) 14.7(7)       
      89(4)   76(4)   84(4)   
      V = 1677(140) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:24 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:25 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 209 peaks in the peak location table
209 peak locations are merged to 64 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 64 unindexed peaks to the CrysAlis peak table (64 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
179 peak differences on 23 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749745!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03053
Make unit cell: 0.04352
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 1726749745!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00192
Make T-vectors: 0.21894
Make unit cell: 0.09396
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000042    0.000039    0.000073 )
       0.000000    0.025000    0.000000   (  0.000084    0.000079    0.000146 )
       0.000000    0.000000    0.025000   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000002    0.000002    0.000003 )
       0.000000    0.000625    0.000000   (  0.000002    0.000004    0.000004 )
       0.000000    0.000000    0.000625   (  0.000003    0.000004    0.000007 )
UB fit with 6 obs out of 64 (total:64,skipped:0) (9.38%)
    unit cell:
       1.0040(17)  1.004(3)  1.004(6)       
      90.0(4)     90.0(2)   90.0(2)   
      V = 1.012(7) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:25 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 241 peaks in the peak location table
241 peak locations are merged to 74 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 74 unindexed peaks to the CrysAlis peak table (74 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
216 peak differences on 25 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749745!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 216(sub) 216(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04131
Make unit cell: 0.04581
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 1726749745!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 74(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00196
Make T-vectors: 0.25548
Make unit cell: 0.07537
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000042    0.000039    0.000073 )
       0.000000    0.025000    0.000000   (  0.000084    0.000079    0.000146 )
       0.000000    0.000000    0.025000   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000002    0.000002    0.000003 )
       0.000000    0.000625    0.000000   (  0.000002    0.000004    0.000004 )
       0.000000    0.000000    0.000625   (  0.000003    0.000004    0.000007 )
UB fit with 8 obs out of 74 (total:74,skipped:0) (10.81%)
    unit cell:
       1.0040(17)  1.004(3)  1.004(6)       
      90.0(4)     90.0(2)   90.0(2)   
      V = 1.012(7) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:26 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:26 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 282 peaks in the peak location table
282 peak locations are merged to 80 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 80 unindexed peaks to the CrysAlis peak table (80 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
219 peak differences on 29 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749746!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00004
Make T-vectors: 0.04081
Make unit cell: 0.03675
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 1726749746!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 80(sub) 80(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:   2 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  3:   3 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTTSOLUTION  1:   4 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:   5 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  3:   6 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTTSOLUTION  1:   7 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:   8 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  3:   9 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTTSOLUTION  1:  10 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  11 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  3:  12 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  14 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  3:  15 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
UM TTTSOLUTION  4:  16 17(sub) 24(all), aP(44, 0)    7.90   11.26   11.68 111.78 101.92  95.61 pr:    926.23, r:     926.23
UM TTTSOLUTION  5:  17 17(sub) 24(all), aP(44, 0)    7.59   11.59   15.30  96.07  95.17 105.96 pr:   1277.29, r:    1277.29
UM TTTSOLUTION  6:  18 17(sub) 21(all), aP(31, 0)    7.80   12.59   17.14  84.27  87.24  83.51 pr:   1663.07, r:    1663.07
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTTSOLUTION  1:  19 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  20 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  3:  21 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
UM TTTSOLUTION  4:  22 17(sub) 24(all), aP(44, 0)    7.59   11.59   15.30  96.07  95.17 105.96 pr:   1277.29, r:    1277.29
UM TTTSOLUTION  5:  23 17(sub) 23(all), aP(44, 0)    6.61    9.90   22.50  98.73  96.97  96.78 pr:   1430.57, r:    1430.57
UM TTTSOLUTION  6:  24 20(sub) 22(all), aP(44, 0)    7.46   11.54   11.69 109.82  90.65 106.23 pr:    902.56, r:     902.56
UM TTTSOLUTION  7:  25 17(sub) 21(all), aP(31, 0)    7.80   12.59   17.14  84.27  87.24  83.51 pr:   1663.07, r:    1663.07
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  27 25(sub) 29(all), aP(31, 0)   13.93   20.16   20.66  80.22  71.98  70.50 pr:   5184.83, r:    5184.83
UM TTTSOLUTION  3:  28 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  4:  29 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
UM TTTSOLUTION  5:  30 24(sub) 28(all), aP(31, 0)   20.34   21.14   22.00  68.29  68.66  78.53 pr:   8163.93, r:    8163.93
UM TTTSOLUTION  6:  31 18(sub) 24(all), aP(31, 0)   10.78   18.36   20.06  85.83  81.31  87.99 pr:   3911.48, r:    3911.48
UM TTTSOLUTION  7:  32 20(sub) 22(all), aP(44, 0)    7.46   11.54   11.69 109.82  90.65 106.23 pr:    902.56, r:     902.56
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTTSOLUTION  1:  33 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  34 25(sub) 29(all), aP(31, 0)   13.93   20.16   20.66  80.22  71.98  70.50 pr:   5184.83, r:    5184.83
UM TTTSOLUTION  3:  35 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  4:  36 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
UM TTTSOLUTION  5:  37 24(sub) 28(all), aP(31, 0)   20.34   21.14   22.00  68.29  68.66  78.53 pr:   8163.93, r:    8163.93
UM TTTSOLUTION  6:  38 18(sub) 24(all), aP(31, 0)   10.78   18.36   20.06  85.83  81.31  87.99 pr:   3911.48, r:    3911.48
UM TTTSOLUTION  7:  39 20(sub) 22(all), aP(44, 0)    7.46   11.54   11.69 109.82  90.65 106.23 pr:    902.56, r:     902.56
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  41 25(sub) 29(all), aP(31, 0)   13.93   20.16   20.66  80.22  71.98  70.50 pr:   5184.83, r:    5184.83
UM TTTSOLUTION  3:  42 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  4:  43 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
UM TTTSOLUTION  5:  44 24(sub) 28(all), aP(31, 0)   20.34   21.14   22.00  68.29  68.66  78.53 pr:   8163.93, r:    8163.93
UM TTTSOLUTION  6:  45 20(sub) 26(all), aP(31, 0)    9.88   18.44   20.01  85.84  83.46  89.90 pr:   3612.08, r:    3612.08
UM TTTSOLUTION  7:  46 20(sub) 22(all), aP(44, 0)    7.46   11.54   11.69 109.82  90.65 106.23 pr:    902.56, r:     902.56
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
UM TTTSOLUTION  1:  47 23(sub) 30(all), aP(31, 0)    8.16   10.32   13.33  74.79  77.05  78.24 pr:   1043.58, r:    1043.58
UM TTTSOLUTION  2:  48 25(sub) 29(all), aP(31, 0)   13.93   20.16   20.66  80.22  71.98  70.50 pr:   5184.83, r:    5184.83
UM TTTSOLUTION  3:  49 24(sub) 28(all), mI(43, 2)   10.35   26.13   14.31  89.21  95.59  89.29 pr:   1925.60, r:    3851.21
UM TTTSOLUTION  4:  50 24(sub) 28(all), aP(44, 0)   10.39   14.95   18.08 102.25  96.27  93.47 pr:   2718.37, r:    2718.37
UM TTTSOLUTION  5:  51 24(sub) 28(all), aP(31, 0)   20.34   21.14   22.00  68.29  68.66  78.53 pr:   8163.93, r:    8163.93
UM TTTSOLUTION  6:  52 20(sub) 26(all), aP(31, 0)    9.88   18.44   20.01  85.84  83.46  89.90 pr:   3612.08, r:    3612.08
UM TTTSOLUTION  7:  53 20(sub) 22(all), aP(44, 0)    7.46   11.54   11.69 109.82  90.65 106.23 pr:    902.56, r:     902.56
Peak table: 80(sub) 80(all)
Best cell:    23 indexed, Niggli aP(31, 0):     8.16    10.32    13.33    74.79    77.05    78.24 prim:   1043.58, red:    1043.58
Make subset: 0.00000
Make T-vectors: 0.00630
Make unit cell: 0.09483
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 25 obs out of 80 (total:80,skipped:0) (31.25%)
   UB - matrix:
      -0.002956   -0.000587    0.000582   (  0.000042    0.000039    0.000073 )
       0.001087   -0.002135    0.001232   (  0.000084    0.000079    0.000146 )
      -0.000530    0.001264    0.001442   (  0.000084    0.000079    0.000146 )
   M - matrix:
       0.000014   -0.000003    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.23(14) 10.44(11) 13.12(8)       
      75.1(7)   87(1)     70(1)    
      V = 897(20) 
UB fit with 25 obs out of 80 (total:80,skipped:0) (31.25%)
   UB - matrix:
      -0.003045   -0.000573    0.000579   (  0.000075    0.000010    0.000002 )
       0.002081   -0.002273    0.001233   (  0.000075    0.000010    0.000002 )
      -0.000308    0.001233    0.001441   (  0.000075    0.000010    0.000002 )
   M - matrix:
       0.000014   -0.000003    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.23(14) 10.44(11) 13.12(8)       
      75.1(7)   87(1)     70(1)    
      V = 897(20) 
UB fit with 30 obs out of 80 (total:80,skipped:0) (37.50%)
   UB - matrix:
      -0.003004   -0.000579    0.000580   (  0.000081    0.000011    0.000002 )
       0.002106   -0.002277    0.001235   (  0.000063    0.000008    0.000002 )
      -0.000265    0.001227    0.001443   (  0.000061    0.000008    0.000002 )
   M - matrix:
       0.000014   -0.000003    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.28(15) 10.44(10) 13.10(7)       
      75.2(6)   88(1)     70(1)    
      V = 903(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 25 obs out of 80 (total:80,skipped:0) (31.25%)
   UB - matrix:
      -0.003045   -0.000573    0.000579   (  0.000075    0.000010    0.000002 )
       0.002081   -0.002273    0.001233   (  0.000075    0.000010    0.000002 )
      -0.000308    0.001233    0.001441   (  0.000075    0.000010    0.000002 )
   M - matrix:
       0.000014   -0.000003    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.23(14) 10.44(11) 13.12(8)       
      75.1(7)   87(1)     70(1)    
      V = 897(20) 
   UB - matrix:
      -0.003004   -0.000579    0.000580   (  0.000081    0.000011    0.000002 )
       0.002106   -0.002277    0.001235   (  0.000063    0.000008    0.000002 )
      -0.000265    0.001227    0.001443   (  0.000061    0.000008    0.000002 )
   M - matrix:
       0.000014   -0.000003    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 80 (total:80,skipped:0) (37.50%)
    unit cell:
       7.28(15) 10.44(10) 13.10(7)       
      75.2(6)   88(1)     70(1)    
      V = 903(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:26 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:27 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 301 peaks in the peak location table
301 peak locations are merged to 85 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 85 unindexed peaks to the CrysAlis peak table (85 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
219 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 1726749747!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00004
Make T-vectors: 0.04308
Make unit cell: 0.03677
Primitive unit cell refinement
UB fit with 18 obs out of 219 (total:219,skipped:0) (8.22%)
   UB - matrix:
      -0.003045   -0.000573    0.000579   (  0.000081    0.000011    0.000002 )
       0.002081   -0.002273    0.001233   (  0.000063    0.000008    0.000002 )
      -0.000308    0.001233    0.001441   (  0.000061    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000004    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.01(16) 10.41(7) 13.11(4)       
      75.8(4)   90.9(7)  70(1)    
      V = 869(20) 
   UB - matrix:
      -0.003089   -0.000561    0.000584   (  0.000096    0.000011    0.000003 )
       0.002245   -0.002290    0.001234   (  0.000040    0.000005    0.000001 )
      -0.000112    0.001218    0.001443   (  0.000016    0.000002    0.000000 )
   M - matrix:
       0.000015   -0.000004    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 219 (total:219,skipped:0) (8.22%)
    unit cell:
       7.01(16) 10.41(7) 13.11(4)       
      75.8(4)   90.9(7)  70(1)    
      V = 869(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 1726749747!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  2:   2 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(44, 0):     9.64    11.26    17.23   102.86    91.85   109.82 prim:   1703.30, red:    1703.30
UM TTTSOLUTION  1:   3 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  2:   4 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(44, 0):     9.64    11.26    17.23   102.86    91.85   109.82 prim:   1703.30, red:    1703.30
UM TTTSOLUTION  1:   5 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  2:   6 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(44, 0):     9.64    11.26    17.23   102.86    91.85   109.82 prim:   1703.30, red:    1703.30
UM TTTSOLUTION  1:   7 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:   8 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  3:   9 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTTSOLUTION  1:  10 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  11 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  3:  12 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  4:  13 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTTSOLUTION  1:  14 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  15 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  3:  16 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  4:  17 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTTSOLUTION  1:  18 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  19 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  3:  20 18(sub) 24(all), aP(44, 0)    9.64   11.26   17.23 102.86  91.85 109.82 pr:   1703.30, r:    1703.30
UM TTTSOLUTION  4:  21 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  23 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  3:  24 20(sub) 26(all), aP(44, 0)   11.67   12.03   13.15 100.35 100.17 106.43 pr:   1690.98, r:    1690.98
UM TTTSOLUTION  4:  25 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTTSOLUTION  1:  26 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  27 19(sub) 29(all), aP(44, 0)   11.43   11.93   19.37  94.19  96.17 109.24 pr:   2461.69, r:    2461.69
UM TTTSOLUTION  3:  28 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  4:  29 20(sub) 26(all), aP(44, 0)   11.67   12.03   13.15 100.35 100.17 106.43 pr:   1690.98, r:    1690.98
UM TTTSOLUTION  5:  30 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  32 19(sub) 29(all), aP(44, 0)   11.43   11.93   19.37  94.19  96.17 109.24 pr:   2461.69, r:    2461.69
UM TTTSOLUTION  3:  33 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  4:  34 20(sub) 26(all), aP(44, 0)   11.67   12.03   13.15 100.35 100.17 106.43 pr:   1690.98, r:    1690.98
UM TTTSOLUTION  5:  35 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTTSOLUTION  1:  36 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  37 19(sub) 29(all), aP(44, 0)   11.43   11.93   19.37  94.19  96.17 109.24 pr:   2461.69, r:    2461.69
UM TTTSOLUTION  3:  38 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  4:  39 20(sub) 26(all), aP(44, 0)   11.67   12.03   13.15 100.35 100.17 106.43 pr:   1690.98, r:    1690.98
UM TTTSOLUTION  5:  40 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  42 21(sub) 29(all), aP(44, 0)    7.31   11.20   11.87 109.90  90.51  91.13 pr:    912.35, r:     912.35
UM TTTSOLUTION  3:  43 18(sub) 28(all), mP(34, 1)   11.13   21.75   11.91  90.35 110.58  89.90 pr:   2697.50, r:    2697.50
UM TTTSOLUTION  4:  44 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  5:  45 20(sub) 26(all), aP(44, 0)   11.67   12.03   13.15 100.35 100.17 106.43 pr:   1690.98, r:    1690.98
UM TTTSOLUTION  6:  46 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
UM TTTSOLUTION  7:  47 15(sub) 21(all), aP(31, 0)    9.87   11.11   11.93  69.11  86.31  81.74 pr:   1209.96, r:    1209.96
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
UM TTTSOLUTION  1:  48 18(sub) 31(all), aP(31, 0)   10.73   11.38   13.72  69.21  85.26  64.98 pr:   1414.32, r:    1414.32
UM TTTSOLUTION  2:  49 21(sub) 29(all), aP(44, 0)    7.31   11.20   11.87 109.90  90.51  91.13 pr:    912.35, r:     912.35
UM TTTSOLUTION  3:  50 18(sub) 28(all), mP(34, 1)   11.13   21.75   11.91  90.35 110.58  89.90 pr:   2697.50, r:    2697.50
UM TTTSOLUTION  4:  51 18(sub) 28(all), aP(44, 0)   11.23   11.88   22.29  92.62  93.37 109.96 pr:   2784.78, r:    2784.78
UM TTTSOLUTION  5:  52 20(sub) 26(all), aP(44, 0)   11.67   12.03   13.15 100.35 100.17 106.43 pr:   1690.98, r:    1690.98
UM TTTSOLUTION  6:  53 17(sub) 22(all), aP(31, 0)    9.60   12.46   17.18  73.04  77.44  71.95 pr:   1850.98, r:    1850.98
UM TTTSOLUTION  7:  54 15(sub) 21(all), aP(31, 0)    9.87   11.11   11.93  69.11  86.31  81.74 pr:   1209.96, r:    1209.96
Peak table: 85(sub) 85(all)
Best cell:    18 indexed, Niggli aP(31, 0):    10.73    11.38    13.72    69.21    85.26    64.98 prim:   1414.32, red:    1414.32
Make subset: 0.00001
Make T-vectors: 0.00551
Make unit cell: 0.10479
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 85 (total:85,skipped:0) (35.29%)
   UB - matrix:
       0.002538   -0.001145    0.000537   (  0.000096    0.000011    0.000003 )
       0.000487   -0.000729   -0.001567   (  0.000040    0.000005    0.000001 )
       0.000185    0.002222   -0.001052   (  0.000016    0.000002    0.000000 )
   M - matrix:
       0.000008   -0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.83(18) 11.2(2) 14.0(2)       
      72(2)     87(1)   68(2)   
      V = 1356(40) 
UB fit with 30 obs out of 85 (total:85,skipped:0) (35.29%)
   UB - matrix:
       0.002663   -0.001187    0.000605   (  0.000046    0.000016    0.000025 )
       0.000539   -0.000747   -0.001536   (  0.000052    0.000018    0.000028 )
       0.000447    0.002129   -0.000914   (  0.000080    0.000027    0.000043 )
   M - matrix:
       0.000008   -0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.83(18) 11.2(2) 14.0(2)       
      72(2)     87(1)   68(2)   
      V = 1356(40) 
UB fit with 31 obs out of 85 (total:85,skipped:0) (36.47%)
   UB - matrix:
       0.002756   -0.001217    0.000658   (  0.000049    0.000017    0.000026 )
       0.000552   -0.000752   -0.001529   (  0.000039    0.000013    0.000020 )
       0.000458    0.002126   -0.000908   (  0.000058    0.000020    0.000031 )
   M - matrix:
       0.000008   -0.000003    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.54(15) 11.16(15) 14.01(17)       
      72(1)     89(1)     68(1)     
      V = 1309(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 30 obs out of 85 (total:85,skipped:0) (35.29%)
   UB - matrix:
       0.002663   -0.001187    0.000605   (  0.000046    0.000016    0.000025 )
       0.000539   -0.000747   -0.001536   (  0.000052    0.000018    0.000028 )
       0.000447    0.002129   -0.000914   (  0.000080    0.000027    0.000043 )
   M - matrix:
       0.000008   -0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.83(18) 11.2(2) 14.0(2)       
      72(2)     87(1)   68(2)   
      V = 1356(40) 
   UB - matrix:
       0.002756   -0.001217    0.000658   (  0.000049    0.000017    0.000026 )
       0.000552   -0.000752   -0.001529   (  0.000039    0.000013    0.000020 )
       0.000458    0.002126   -0.000908   (  0.000058    0.000020    0.000031 )
   M - matrix:
       0.000008   -0.000003    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 85 (total:85,skipped:0) (36.47%)
    unit cell:
       9.54(15) 11.16(15) 14.01(17)       
      72(1)     89(1)     68(1)     
      V = 1309(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:27 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:27 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 317 peaks in the peak location table
317 peak locations are merged to 89 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 89 unindexed peaks to the CrysAlis peak table (89 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
221 peak differences on 35 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749747!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 221(sub) 221(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04274
Make unit cell: 0.05267
Primitive unit cell refinement
UB fit with 20 obs out of 221 (total:221,skipped:0) (9.05%)
   UB - matrix:
       0.002663   -0.001187    0.000605   (  0.000049    0.000017    0.000026 )
       0.000539   -0.000747   -0.001536   (  0.000039    0.000013    0.000020 )
       0.000447    0.002129   -0.000914   (  0.000058    0.000020    0.000031 )
   M - matrix:
       0.000007   -0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.31(15) 11.24(14) 13.98(15)       
      71(1)     85.5(10)  67(1)     
      V = 1407(30) 
   UB - matrix:
       0.002571   -0.001160    0.000555   (  0.000038    0.000013    0.000021 )
       0.000521   -0.000736   -0.001547   (  0.000033    0.000011    0.000018 )
       0.000348    0.002165   -0.000965   (  0.000052    0.000018    0.000029 )
   M - matrix:
       0.000007   -0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 221 (total:221,skipped:0) (9.05%)
    unit cell:
      10.31(15) 11.24(14) 13.98(15)       
      71(1)     85.5(10)  67(1)     
      V = 1407(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 1726749747!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 89(sub) 89(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 89(sub) 89(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 89(sub) 89(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:   2 18(sub) 32(all), aP(44, 0)    4.74    4.84    9.51  93.34  91.92  92.64 pr:    217.92, r:     217.92
UM TTTSOLUTION  3:   3 24(sub) 32(all), aP(31, 0)    4.38    6.58    9.69  82.79  87.26  85.86 pr:    275.84, r:     275.84
UM TTTSOLUTION  4:   4 21(sub) 21(all), aP(44, 0)    4.59    8.74   10.03 104.11  98.76  91.78 pr:    384.69, r:     384.69
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
UM TTTSOLUTION  1:   5 26(sub) 34(all), aP(31, 0)    4.79    9.54   10.42  65.38  85.71  86.62 pr:    431.47, r:     431.47
UM TTTSOLUTION  2:   6 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  3:   7 18(sub) 32(all), aP(44, 0)    4.74    4.84    9.51  93.34  91.92  92.64 pr:    217.92, r:     217.92
UM TTTSOLUTION  4:   8 24(sub) 32(all), aP(31, 0)    4.38    6.58    9.69  82.79  87.26  85.86 pr:    275.84, r:     275.84
UM TTTSOLUTION  5:   9 21(sub) 21(all), aP(44, 0)    4.59    8.74   10.03 104.11  98.76  91.78 pr:    384.69, r:     384.69
Peak table: 89(sub) 89(all)
Best cell:    26 indexed, Niggli aP(31, 0):     4.79     9.54    10.42    65.38    85.71    86.62 prim:    431.47, red:     431.47
UM TTTSOLUTION  1:  10 26(sub) 34(all), aP(31, 0)    4.79    9.54   10.42  65.38  85.71  86.62 pr:    431.47, r:     431.47
UM TTTSOLUTION  2:  11 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  3:  12 18(sub) 32(all), aP(44, 0)    4.74    4.84    9.51  93.34  91.92  92.64 pr:    217.92, r:     217.92
UM TTTSOLUTION  4:  13 24(sub) 32(all), aP(31, 0)    4.38    6.58    9.69  82.79  87.26  85.86 pr:    275.84, r:     275.84
UM TTTSOLUTION  5:  14 21(sub) 21(all), aP(44, 0)    4.59    8.74   10.03 104.11  98.76  91.78 pr:    384.69, r:     384.69
Peak table: 89(sub) 89(all)
Best cell:    26 indexed, Niggli aP(31, 0):     4.79     9.54    10.42    65.38    85.71    86.62 prim:    431.47, red:     431.47
UM TTTSOLUTION  1:  15 26(sub) 34(all), aP(31, 0)    4.79    9.54   10.42  65.38  85.71  86.62 pr:    431.47, r:     431.47
UM TTTSOLUTION  2:  16 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  3:  17 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  18 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  5:  19 18(sub) 32(all), aP(44, 0)    4.74    4.84    9.51  93.34  91.92  92.64 pr:    217.92, r:     217.92
UM TTTSOLUTION  6:  20 24(sub) 32(all), aP(31, 0)    4.38    6.58    9.69  82.79  87.26  85.86 pr:    275.84, r:     275.84
UM TTTSOLUTION  7:  21 21(sub) 21(all), mC(37, 2)   33.11    7.01    9.44  89.71  94.09  89.79 pr:   1092.51, r:    2185.02
Peak table: 89(sub) 89(all)
Best cell:    26 indexed, Niggli aP(31, 0):     4.79     9.54    10.42    65.38    85.71    86.62 prim:    431.47, red:     431.47
UM TTTSOLUTION  1:  22 26(sub) 34(all), aP(31, 0)    4.79    9.54   10.42  65.38  85.71  86.62 pr:    431.47, r:     431.47
UM TTTSOLUTION  2:  23 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  3:  24 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  4:  25 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  5:  26 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  6:  27 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
UM TTTSOLUTION  7:  28 25(sub) 33(all), mP(35, 1)    9.45    7.53   13.17  90.49  93.86  90.47 pr:    935.68, r:     935.68
Peak table: 89(sub) 89(all)
Best cell:    26 indexed, Niggli aP(31, 0):     4.79     9.54    10.42    65.38    85.71    86.62 prim:    431.47, red:     431.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 26(sub) 34(all), aP(31, 0)    4.79    9.54   10.42  65.38  85.71  86.62 pr:    431.47, r:     431.47
UM TTTSOLUTION  2:  30 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  3:  31 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  4:  32 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  5:  33 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  6:  34 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
UM TTTSOLUTION  7:  35 25(sub) 33(all), mP(35, 1)    9.45    7.53   13.17  90.49  93.86  90.47 pr:    935.68, r:     935.68
Peak table: 89(sub) 89(all)
Best cell:    26 indexed, Niggli aP(31, 0):     4.79     9.54    10.42    65.38    85.71    86.62 prim:    431.47, red:     431.47
UM TTTSOLUTION  1:  36 26(sub) 34(all), aP(31, 0)    4.79    9.54   10.42  65.38  85.71  86.62 pr:    431.47, r:     431.47
UM TTTSOLUTION  2:  37 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  3:  38 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  4:  39 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  5:  40 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  6:  41 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
UM TTTSOLUTION  7:  42 25(sub) 33(all), mC(14, 2)    6.57    6.88    9.49  89.66  93.87  89.64 pr:    214.13, r:     428.26
Peak table: 89(sub) 89(all)
Best cell:    26 indexed, Niggli aP(31, 0):     4.79     9.54    10.42    65.38    85.71    86.62 prim:    431.47, red:     431.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:  44 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  3:  45 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  46 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  5:  47 28(sub) 35(all), aP(31, 0)    9.81   15.08   37.85  86.43  87.11  77.98 pr:   5464.52, r:    5464.52
UM TTTSOLUTION  6:  48 25(sub) 35(all), aP(31, 0)    9.88   11.14   13.89  72.21  87.47  68.82 pr:   1353.85, r:    1353.85
UM TTTSOLUTION  7:  49 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
UM TTTSOLUTION  1:  50 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:  51 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  3:  52 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  53 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  5:  54 28(sub) 35(all), aP(31, 0)    9.81   15.08   37.85  86.43  87.11  77.98 pr:   5464.52, r:    5464.52
UM TTTSOLUTION  6:  55 25(sub) 35(all), aP(31, 0)    9.88   11.14   13.89  72.21  87.47  68.82 pr:   1353.85, r:    1353.85
UM TTTSOLUTION  7:  56 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
UM TTTSOLUTION  1:  57 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:  58 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  3:  59 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  60 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  5:  61 28(sub) 35(all), aP(31, 0)    9.81   15.08   37.85  86.43  87.11  77.98 pr:   5464.52, r:    5464.52
UM TTTSOLUTION  6:  62 25(sub) 35(all), aP(31, 0)    9.88   11.14   13.89  72.21  87.47  68.82 pr:   1353.85, r:    1353.85
UM TTTSOLUTION  7:  63 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
UM TTTSOLUTION  1:  64 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:  65 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  3:  66 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  67 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  5:  68 28(sub) 35(all), aP(31, 0)    9.81   15.08   37.85  86.43  87.11  77.98 pr:   5464.52, r:    5464.52
UM TTTSOLUTION  6:  69 25(sub) 35(all), aP(31, 0)    9.88   11.14   13.89  72.21  87.47  68.82 pr:   1353.85, r:    1353.85
UM TTTSOLUTION  7:  70 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:  72 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  3:  73 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  74 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  5:  75 28(sub) 35(all), aP(31, 0)    9.81   15.08   37.85  86.43  87.11  77.98 pr:   5464.52, r:    5464.52
UM TTTSOLUTION  6:  76 25(sub) 35(all), aP(31, 0)    9.88   11.14   13.89  72.21  87.47  68.82 pr:   1353.85, r:    1353.85
UM TTTSOLUTION  7:  77 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
UM TTTSOLUTION  1:  78 24(sub) 34(all), aP(44, 0)    4.98   10.41   13.89 108.08  92.79  94.79 pr:    680.51, r:     680.51
UM TTTSOLUTION  2:  79 27(sub) 35(all), aP(44, 0)   11.68   12.06   14.55 102.34 106.78 105.14 pr:   1797.76, r:    1797.76
UM TTTSOLUTION  3:  80 25(sub) 35(all), aP(44, 0)   11.59   11.62   16.80 100.12  93.31 109.79 pr:   2078.41, r:    2078.41
UM TTTSOLUTION  4:  81 22(sub) 35(all), aP(31, 0)   12.00   16.77   17.17  78.41  85.14  86.13 pr:   3366.82, r:    3366.82
UM TTTSOLUTION  5:  82 28(sub) 35(all), aP(31, 0)    9.81   15.08   37.85  86.43  87.11  77.98 pr:   5464.52, r:    5464.52
UM TTTSOLUTION  6:  83 25(sub) 35(all), aP(31, 0)    9.88   11.14   13.89  72.21  87.47  68.82 pr:   1353.85, r:    1353.85
UM TTTSOLUTION  7:  84 26(sub) 34(all), aP(44, 0)   11.99   13.19   17.38  91.53  95.15  93.49 pr:   2729.36, r:    2729.36
Peak table: 89(sub) 89(all)
Best cell:    24 indexed, Niggli aP(44, 0):     4.98    10.41    13.89   108.08    92.79    94.79 prim:    680.51, red:     680.51
Make subset: 0.00001
Make T-vectors: 0.02035
Make unit cell: 0.17569
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 34 obs out of 89 (total:89,skipped:0) (38.20%)
   UB - matrix:
      -0.004094    0.001182    0.000589   (  0.000038    0.000013    0.000021 )
      -0.000263    0.000732   -0.001559   (  0.000033    0.000011    0.000018 )
      -0.002981   -0.002138   -0.000927   (  0.000052    0.000018    0.000029 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.91(7) 10.40(12) 14.02(14)       
      108.1(10) 92.8(10)  94(1)     
      V = 676(14) 
UB fit with 34 obs out of 89 (total:89,skipped:0) (38.20%)
   UB - matrix:
      -0.004149    0.001189    0.000609   (  0.000082    0.000017    0.000026 )
      -0.000328    0.000747   -0.001537   (  0.000056    0.000012    0.000017 )
      -0.003028   -0.002128   -0.000912   (  0.000081    0.000017    0.000025 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.91(7) 10.40(12) 14.02(14)       
      108.1(10) 92.8(10)  94(1)     
      V = 676(14) 
UB fit with 34 obs out of 89 (total:89,skipped:0) (38.20%)
   UB - matrix:
      -0.004149    0.001189    0.000609   (  0.000082    0.000017    0.000026 )
      -0.000328    0.000747   -0.001537   (  0.000056    0.000012    0.000017 )
      -0.003028   -0.002128   -0.000912   (  0.000081    0.000017    0.000025 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.91(7) 10.40(12) 14.02(14)       
      108.1(10) 92.8(10)  94(1)     
      V = 676(14) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 34 obs out of 89 (total:89,skipped:0) (38.20%)
   UB - matrix:
      -0.004149    0.001189    0.000609   (  0.000082    0.000017    0.000026 )
      -0.000328    0.000747   -0.001537   (  0.000056    0.000012    0.000017 )
      -0.003028   -0.002128   -0.000912   (  0.000081    0.000017    0.000025 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.91(7) 10.40(12) 14.02(14)       
      108.1(10) 92.8(10)  94(1)     
      V = 676(14) 
   UB - matrix:
      -0.004149    0.001189    0.000609   (  0.000082    0.000017    0.000026 )
      -0.000328    0.000747   -0.001537   (  0.000056    0.000012    0.000017 )
      -0.003028   -0.002128   -0.000912   (  0.000081    0.000017    0.000025 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 89 (total:89,skipped:0) (38.20%)
    unit cell:
        4.91(7) 10.40(12) 14.02(14)       
      108.1(10) 92.8(10)  94(1)     
      V = 676(14) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:28 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 329 peaks in the peak location table
329 peak locations are merged to 94 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 94 unindexed peaks to the CrysAlis peak table (94 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:28 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749748!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 233(sub) 233(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 233(sub) 233(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05005
Make unit cell: 0.05457
Primitive unit cell refinement
UB fit with 20 obs out of 233 (total:233,skipped:0) (8.58%)
   UB - matrix:
      -0.004173    0.001182    0.000616   (  0.000088    0.000020    0.000029 )
      -0.000283    0.000733   -0.001554   (  0.000048    0.000011    0.000016 )
      -0.002890   -0.002166   -0.000957   (  0.000051    0.000011    0.000017 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.96(7) 10.37(10) 13.84(13)       
      109.4(8)  92.2(10)  93.9(9)   
      V = 669(13) 
   UB - matrix:
      -0.004173    0.001182    0.000616   (  0.000088    0.000020    0.000029 )
      -0.000283    0.000733   -0.001554   (  0.000048    0.000011    0.000016 )
      -0.002890   -0.002166   -0.000957   (  0.000051    0.000011    0.000017 )
   M - matrix:
       0.000026    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 233 (total:233,skipped:0) (8.58%)
    unit cell:
        4.96(7) 10.37(10) 13.84(13)       
      109.4(8)  92.2(10)  93.9(9)   
      V = 669(13) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749748!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  2:   2 23(sub) 36(all), aP(31, 0)   10.72   11.30   13.78  69.93  85.08  66.04 pr:   1428.46, r:    1428.46
UM TTTSOLUTION  3:   3 21(sub) 36(all), aP(44, 0)    9.99   11.22   13.28 108.95  90.53 112.81 pr:   1282.11, r:    1282.11
Peak table: 94(sub) 94(all)
Best cell:    24 indexed, Niggli aP(31, 0):     6.49     7.79     9.53    86.43    85.43    85.49 prim:    478.11, red:     478.11
UM TTTSOLUTION  1:   4 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  2:   5 23(sub) 36(all), aP(31, 0)   10.72   11.30   13.78  69.93  85.08  66.04 pr:   1428.46, r:    1428.46
UM TTTSOLUTION  3:   6 21(sub) 36(all), aP(44, 0)    9.99   11.22   13.28 108.95  90.53 112.81 pr:   1282.11, r:    1282.11
UM TTTSOLUTION  4:   7 21(sub) 34(all), mC(10, 2)    9.62    8.79    9.61  89.09  95.70  90.45 pr:    404.27, r:     808.54
Peak table: 94(sub) 94(all)
Best cell:    24 indexed, Niggli aP(31, 0):     6.49     7.79     9.53    86.43    85.43    85.49 prim:    478.11, red:     478.11
UM TTTSOLUTION  1:   8 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  2:   9 23(sub) 36(all), aP(31, 0)   10.72   11.30   13.78  69.93  85.08  66.04 pr:   1428.46, r:    1428.46
UM TTTSOLUTION  3:  10 21(sub) 36(all), aP(44, 0)    9.99   11.22   13.28 108.95  90.53 112.81 pr:   1282.11, r:    1282.11
UM TTTSOLUTION  4:  11 21(sub) 34(all), mC(10, 2)    9.62    8.79    9.61  89.09  95.70  90.45 pr:    404.27, r:     808.54
Peak table: 94(sub) 94(all)
Best cell:    24 indexed, Niggli aP(31, 0):     6.49     7.79     9.53    86.43    85.43    85.49 prim:    478.11, red:     478.11
UM TTTSOLUTION  1:  12 31(sub) 37(all), aP(31, 0)   11.85   14.22   14.69  78.52  70.69  76.61 pr:   2252.69, r:    2252.69
UM TTTSOLUTION  2:  13 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  3:  14 26(sub) 35(all), aP(31, 0)   10.34   11.43   13.76  70.92  86.61  66.52 pr:   1405.27, r:    1405.27
Peak table: 94(sub) 94(all)
Best cell:    31 indexed, Niggli aP(31, 0):    11.85    14.22    14.69    78.52    70.69    76.61 prim:   2252.69, red:    2252.69
UM TTTSOLUTION  1:  15 31(sub) 37(all), aP(31, 0)   11.85   14.22   14.69  78.52  70.69  76.61 pr:   2252.69, r:    2252.69
UM TTTSOLUTION  2:  16 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  3:  17 26(sub) 35(all), aP(31, 0)   10.34   11.43   13.76  70.92  86.61  66.52 pr:   1405.27, r:    1405.27
Peak table: 94(sub) 94(all)
Best cell:    31 indexed, Niggli aP(31, 0):    11.85    14.22    14.69    78.52    70.69    76.61 prim:   2252.69, red:    2252.69
UM TTTSOLUTION  1:  18 31(sub) 37(all), aP(31, 0)   11.85   14.22   14.69  78.52  70.69  76.61 pr:   2252.69, r:    2252.69
UM TTTSOLUTION  2:  19 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  3:  20 26(sub) 35(all), aP(31, 0)   10.34   11.43   13.76  70.92  86.61  66.52 pr:   1405.27, r:    1405.27
Peak table: 94(sub) 94(all)
Best cell:    31 indexed, Niggli aP(31, 0):    11.85    14.22    14.69    78.52    70.69    76.61 prim:   2252.69, red:    2252.69
UM TTTSOLUTION  1:  21 31(sub) 37(all), aP(31, 0)   11.85   14.22   14.69  78.52  70.69  76.61 pr:   2252.69, r:    2252.69
UM TTTSOLUTION  2:  22 24(sub) 35(all), aP(31, 0)    6.49    7.79    9.53  86.43  85.43  85.49 pr:    478.11, r:     478.11
UM TTTSOLUTION  3:  23 26(sub) 35(all), aP(31, 0)   10.34   11.43   13.76  70.92  86.61  66.52 pr:   1405.27, r:    1405.27
Peak table: 94(sub) 94(all)
Best cell:    31 indexed, Niggli aP(31, 0):    11.85    14.22    14.69    78.52    70.69    76.61 prim:   2252.69, red:    2252.69
Make subset: 0.00001
Make T-vectors: 0.01720
Make unit cell: 0.07756
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 37 obs out of 94 (total:94,skipped:0) (39.36%)
   UB - matrix:
       0.001487   -0.000908    0.000894   (  0.000088    0.000020    0.000029 )
       0.000726    0.001554   -0.000108   (  0.000048    0.000011    0.000016 )
      -0.001570    0.000336    0.001589   (  0.000051    0.000011    0.000017 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.82(14) 13.91(18) 14.77(14)       
      77(1)     70.7(10)  75(1)     
      V = 2187(40) 
UB fit with 37 obs out of 94 (total:94,skipped:0) (39.36%)
   UB - matrix:
       0.001509   -0.000943    0.000913   (  0.000023    0.000030    0.000018 )
       0.000691    0.001597   -0.000135   (  0.000017    0.000023    0.000014 )
      -0.001593    0.000368    0.001568   (  0.000018    0.000024    0.000015 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.82(14) 13.91(18) 14.77(14)       
      77(1)     70.7(10)  75(1)     
      V = 2187(40) 
UB fit with 37 obs out of 94 (total:94,skipped:0) (39.36%)
   UB - matrix:
       0.001509   -0.000943    0.000913   (  0.000023    0.000030    0.000018 )
       0.000691    0.001597   -0.000135   (  0.000017    0.000023    0.000014 )
      -0.001593    0.000368    0.001568   (  0.000018    0.000024    0.000015 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.82(14) 13.91(18) 14.77(14)       
      77(1)     70.7(10)  75(1)     
      V = 2187(40) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 37 obs out of 94 (total:94,skipped:0) (39.36%)
   UB - matrix:
       0.001509   -0.000943    0.000913   (  0.000023    0.000030    0.000018 )
       0.000691    0.001597   -0.000135   (  0.000017    0.000023    0.000014 )
      -0.001593    0.000368    0.001568   (  0.000018    0.000024    0.000015 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.82(14) 13.91(18) 14.77(14)       
      77(1)     70.7(10)  75(1)     
      V = 2187(40) 
   UB - matrix:
       0.001509   -0.000943    0.000913   (  0.000023    0.000030    0.000018 )
       0.000691    0.001597   -0.000135   (  0.000017    0.000023    0.000014 )
      -0.001593    0.000368    0.001568   (  0.000018    0.000024    0.000015 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 37 obs out of 94 (total:94,skipped:0) (39.36%)
    unit cell:
      11.82(14) 13.91(18) 14.77(14)       
      77(1)     70.7(10)  75(1)     
      V = 2187(40) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:28 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 339 peaks in the peak location table
339 peak locations are merged to 97 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 97 unindexed peaks to the CrysAlis peak table (97 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
231 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 1726749748!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.05195
Make unit cell: 0.03848
Primitive unit cell refinement
UB fit with 20 obs out of 231 (total:231,skipped:0) (8.66%)
   UB - matrix:
       0.001512   -0.000957    0.000923   (  0.000028    0.000037    0.000021 )
       0.000670    0.001623   -0.000150   (  0.000013    0.000017    0.000010 )
      -0.001631    0.000414    0.001541   (  0.000007    0.000010    0.000006 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.79(15) 13.72(14) 14.93(14)       
      77.1(9)   70.4(10)  73(1)     
      V = 2158(30) 
   UB - matrix:
       0.001512   -0.000957    0.000923   (  0.000028    0.000037    0.000021 )
       0.000670    0.001623   -0.000150   (  0.000013    0.000017    0.000010 )
      -0.001631    0.000414    0.001541   (  0.000007    0.000010    0.000006 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 231 (total:231,skipped:0) (8.66%)
    unit cell:
      11.79(15) 13.72(14) 14.93(14)       
      77.1(9)   70.4(10)  73(1)     
      V = 2158(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 1726749749!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:   2 15(sub) 31(all), aP(44, 0)    6.65    9.54   21.90  91.51  94.16  93.84 pr:   1381.88, r:    1381.88
UM TTTSOLUTION  3:   3 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTTSOLUTION  1:   4 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:   5 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:   6 17(sub) 27(all), aP(31, 0)    6.56   10.56   20.66  76.80  80.93  81.95 pr:   1367.13, r:    1367.13
UM TTTSOLUTION  4:   7 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTTSOLUTION  1:   8 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:   9 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  10 17(sub) 27(all), aP(31, 0)    6.56   10.56   20.66  76.80  80.93  81.95 pr:   1367.13, r:    1367.13
UM TTTSOLUTION  4:  11 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTTSOLUTION  1:  12 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:  13 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  14 17(sub) 27(all), aP(31, 0)    6.56   10.56   20.66  76.80  80.93  81.95 pr:   1367.13, r:    1367.13
UM TTTSOLUTION  4:  15 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:  17 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  18 17(sub) 27(all), aP(31, 0)    6.56   10.56   20.66  76.80  80.93  81.95 pr:   1367.13, r:    1367.13
UM TTTSOLUTION  4:  19 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTTSOLUTION  1:  20 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:  21 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  22 17(sub) 27(all), aP(31, 0)    6.56   10.56   20.66  76.80  80.93  81.95 pr:   1367.13, r:    1367.13
UM TTTSOLUTION  4:  23 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:  25 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  26 19(sub) 27(all), aP(31, 0)    6.90   11.00   20.63  80.66  87.61  76.47 pr:   1503.19, r:    1503.19
UM TTTSOLUTION  4:  27 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTTSOLUTION  1:  28 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:  29 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  30 17(sub) 30(all), aP(44, 0)   14.04   19.53   25.12 108.52  93.84  93.06 pr:   6495.59, r:    6495.59
UM TTTSOLUTION  4:  31 19(sub) 27(all), aP(31, 0)    6.90   11.00   20.63  80.66  87.61  76.47 pr:   1503.19, r:    1503.19
UM TTTSOLUTION  5:  32 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 16(sub) 35(all), aP(31, 0)    6.62    6.87    9.44  88.99  86.70  84.89 pr:    427.04, r:     427.04
UM TTTSOLUTION  2:  34 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  3:  35 17(sub) 30(all), aP(44, 0)   14.04   19.53   25.12 108.52  93.84  93.06 pr:   6495.59, r:    6495.59
UM TTTSOLUTION  4:  36 19(sub) 27(all), aP(31, 0)    6.90   11.00   20.63  80.66  87.61  76.47 pr:   1503.19, r:    1503.19
UM TTTSOLUTION  5:  37 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
Peak table: 97(sub) 97(all)
Best cell:    16 indexed, Niggli aP(31, 0):     6.62     6.87     9.44    88.99    86.70    84.89 prim:    427.04, red:     427.04
UM TTTSOLUTION  1:  38 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  2:  39 24(sub) 33(all), aP(44, 0)   21.79   22.45   26.53  93.15 110.60 110.01 pr:  11185.82, r:   11185.82
UM TTTSOLUTION  3:  40 17(sub) 30(all), aP(44, 0)   14.04   19.53   25.12 108.52  93.84  93.06 pr:   6495.59, r:    6495.59
UM TTTSOLUTION  4:  41 19(sub) 27(all), aP(31, 0)    6.90   11.00   20.63  80.66  87.61  76.47 pr:   1503.19, r:    1503.19
UM TTTSOLUTION  5:  42 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
UM TTTSOLUTION  6:  43 20(sub) 23(all), aP(44, 0)   12.18   12.79   20.26  95.74  96.11 110.07 pr:   2915.63, r:    2915.63
UM TTTSOLUTION  7:  44 19(sub) 17(all), aP(31, 0)   12.76   14.53   21.14  86.50  78.47  64.22 pr:   3455.39, r:    3455.39
Peak table: 97(sub) 97(all)
Best cell:    18 indexed, Niggli aP(31, 0):     6.57     9.62    19.13    86.92    86.95    85.24 prim:   1201.38, red:    1201.38
UM TTTSOLUTION  1:  45 18(sub) 32(all), aP(31, 0)    6.57    9.62   19.13  86.92  86.95  85.24 pr:   1201.38, r:    1201.38
UM TTTSOLUTION  2:  46 24(sub) 33(all), aP(44, 0)   21.79   22.45   26.53  93.15 110.60 110.01 pr:  11185.82, r:   11185.82
UM TTTSOLUTION  3:  47 17(sub) 30(all), aP(44, 0)   14.04   19.53   25.12 108.52  93.84  93.06 pr:   6495.59, r:    6495.59
UM TTTSOLUTION  4:  48 19(sub) 27(all), aP(31, 0)    6.90   11.00   20.63  80.66  87.61  76.47 pr:   1503.19, r:    1503.19
UM TTTSOLUTION  5:  49 19(sub) 23(all), aP(31, 0)    7.52   11.97   18.37  80.55  87.87  77.88 pr:   1595.51, r:    1595.51
UM TTTSOLUTION  6:  50 20(sub) 23(all), aP(44, 0)   12.18   12.79   20.26  95.74  96.11 110.07 pr:   2915.63, r:    2915.63
UM TTTSOLUTION  7:  51 19(sub) 17(all), aP(31, 0)   12.76   14.53   21.14  86.50  78.47  64.22 pr:   3455.39, r:    3455.39
Peak table: 97(sub) 97(all)
Best cell:    18 indexed, Niggli aP(31, 0):     6.57     9.62    19.13    86.92    86.95    85.24 prim:   1201.38, red:    1201.38
UM TTTSOLUTION  1:  52 31(sub) 38(all), aP(44, 0)    6.47    7.77   38.36  92.68  94.09  96.56 pr:   1910.40, r:    1910.40
UM TTTSOLUTION  2:  53 30(sub) 36(all), aP(31, 0)    9.85   15.20   37.94  85.98  87.61  79.03 pr:   5561.63, r:    5561.63
UM TTTSOLUTION  3:  54 24(sub) 33(all), aP(44, 0)   21.79   22.45   26.53  93.15 110.60 110.01 pr:  11185.82, r:   11185.82
Peak table: 97(sub) 97(all)
Best cell:    31 indexed, Niggli aP(44, 0):     6.47     7.77    38.36    92.68    94.09    96.56 prim:   1910.40, red:    1910.40
UM TTTSOLUTION  1:  55 31(sub) 38(all), aP(44, 0)    6.47    7.77   38.36  92.68  94.09  96.56 pr:   1910.40, r:    1910.40
UM TTTSOLUTION  2:  56 30(sub) 36(all), aP(31, 0)    9.85   15.20   37.94  85.98  87.61  79.03 pr:   5561.63, r:    5561.63
UM TTTSOLUTION  3:  57 24(sub) 33(all), aP(44, 0)   21.79   22.45   26.53  93.15 110.60 110.01 pr:  11185.82, r:   11185.82
Peak table: 97(sub) 97(all)
Best cell:    31 indexed, Niggli aP(44, 0):     6.47     7.77    38.36    92.68    94.09    96.56 prim:   1910.40, red:    1910.40
UM TTTSOLUTION  1:  58 31(sub) 38(all), aP(44, 0)    6.47    7.77   38.36  92.68  94.09  96.56 pr:   1910.40, r:    1910.40
UM TTTSOLUTION  2:  59 30(sub) 36(all), aP(31, 0)    9.85   15.20   37.94  85.98  87.61  79.03 pr:   5561.63, r:    5561.63
UM TTTSOLUTION  3:  60 24(sub) 33(all), aP(44, 0)   21.79   22.45   26.53  93.15 110.60 110.01 pr:  11185.82, r:   11185.82
Peak table: 97(sub) 97(all)
Best cell:    31 indexed, Niggli aP(44, 0):     6.47     7.77    38.36    92.68    94.09    96.56 prim:   1910.40, red:    1910.40
UM TTTSOLUTION  1:  61 31(sub) 38(all), aP(44, 0)    6.47    7.77   38.36  92.68  94.09  96.56 pr:   1910.40, r:    1910.40
UM TTTSOLUTION  2:  62 30(sub) 36(all), aP(31, 0)    9.85   15.20   37.94  85.98  87.61  79.03 pr:   5561.63, r:    5561.63
UM TTTSOLUTION  3:  63 24(sub) 33(all), aP(44, 0)   21.79   22.45   26.53  93.15 110.60 110.01 pr:  11185.82, r:   11185.82
Peak table: 97(sub) 97(all)
Best cell:    31 indexed, Niggli aP(44, 0):     6.47     7.77    38.36    92.68    94.09    96.56 prim:   1910.40, red:    1910.40
Make subset: 0.00001
Make T-vectors: 0.00633
Make unit cell: 0.11383
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 33 obs out of 97 (total:97,skipped:0) (34.02%)
   UB - matrix:
       0.001013    0.003176    0.000150   (  0.000028    0.000037    0.000021 )
       0.001953   -0.000705    0.000554   (  0.000013    0.000017    0.000010 )
       0.003237   -0.000104   -0.000320   (  0.000007    0.000010    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.08(17) 38.2(3)       
      91(1)    95.9(6)   91(1)   
      V = 1764(40) 
UB fit with 33 obs out of 97 (total:97,skipped:0) (34.02%)
   UB - matrix:
       0.001017    0.003376    0.000141   (  0.000013    0.000097    0.000004 )
       0.001903   -0.000999    0.000570   (  0.000010    0.000074    0.000003 )
       0.003187   -0.000410   -0.000303   (  0.000010    0.000076    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.08(17) 38.2(3)       
      91(1)    95.9(6)   91(1)   
      V = 1764(40) 
UB fit with 38 obs out of 97 (total:97,skipped:0) (39.18%)
   UB - matrix:
       0.001014    0.003365    0.000142   (  0.000008    0.000086    0.000003 )
       0.001902   -0.001001    0.000571   (  0.000006    0.000065    0.000002 )
       0.003193   -0.000390   -0.000305   (  0.000006    0.000068    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(4)  7.11(15) 38.1(2)       
      91(1)    95.7(5)   91(1)   
      V = 1763(40) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 33 obs out of 97 (total:97,skipped:0) (34.02%)
   UB - matrix:
       0.001017    0.003376    0.000141   (  0.000013    0.000097    0.000004 )
       0.001903   -0.000999    0.000570   (  0.000010    0.000074    0.000003 )
       0.003187   -0.000410   -0.000303   (  0.000010    0.000076    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(5)  7.08(17) 38.2(3)       
      91(1)    95.9(6)   91(1)   
      V = 1764(40) 
   No constraint
   UB - matrix:
      -0.000950   -0.000070   -0.003410   (  0.000008    0.000001    0.000068 )
      -0.001610   -0.000284    0.000957   (  0.000005    0.000001    0.000050 )
      -0.003337    0.000153    0.000342   (  0.000006    0.000001    0.000056 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000013   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000950   -0.000070   -0.003410   (  0.000008    0.000001    0.000068 )
      -0.001610   -0.000284    0.000957   (  0.000005    0.000001    0.000050 )
      -0.003337    0.000153    0.000342   (  0.000006    0.000001    0.000056 )
   M - matrix:
       0.000015    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    0.000010   (  0.000000    0.000000    0.000005 )
UB fit with 23 obs out of 97 (total:97,skipped:0) (23.71%)
    unit cell:
       6.57(3) 76.0(4)  7.06(12)       
      90.9(8)  92.3(9) 90.5(4)   
      V = 3520(60) 
    unit cell:
       6.35(2) 72.8(6)  8(2)        
      90.0     90.0    90.0   
      V = 3520(700) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:29 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 347 peaks in the peak location table
347 peak locations are merged to 98 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 98 unindexed peaks to the CrysAlis peak table (98 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
229 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 1726749749!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 229(sub) 229(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 229(sub) 229(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06036
Make unit cell: 0.04820
Primitive unit cell refinement
UB fit with 21 obs out of 229 (total:229,skipped:0) (9.17%)
   UB - matrix:
       0.001017    0.003376    0.000141   (  0.000008    0.000001    0.000068 )
       0.001903   -0.000999    0.000570   (  0.000005    0.000001    0.000050 )
       0.003187   -0.000410   -0.000303   (  0.000006    0.000001    0.000056 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(5)  7.05(17) 38.2(3)       
      91(1)    95.4(6)   91(1)   
      V = 1754(40) 
   No constraint
   UB - matrix:
      -0.000936   -0.000074   -0.003223   (  0.000010    0.000002    0.000118 )
      -0.001621   -0.000285    0.001082   (  0.000004    0.000001    0.000050 )
      -0.003348    0.000153    0.000500   (  0.000003    0.000001    0.000039 )
   M - matrix:
       0.000015    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    0.000012   (  0.000000    0.000000    0.000001 )
   Constraint
   UB - matrix:
      -0.000936   -0.000074   -0.003223   (  0.000010    0.000002    0.000118 )
      -0.001621   -0.000285    0.001082   (  0.000004    0.000001    0.000050 )
      -0.003348    0.000153    0.000500   (  0.000003    0.000001    0.000039 )
   M - matrix:
       0.000015    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    0.000006   (  0.000000    0.000000    0.000001 )
UB fit with 15 obs out of 229 (total:229,skipped:0) (6.55%)
    unit cell:
       6.55(3) 75.7(4)   7.3(2)       
      90(1)    88.2(10) 90.9(4) 
      V = 3619(110) 
    unit cell:
       5.890(2) 68.31(11)  9.0(8)       
      90.0      90.0      90.0    
      V = 3619(300) 
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 1726749749!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTTSOLUTION  1:   2 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTTSOLUTION  1:   3 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:   4 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTTSOLUTION  1:   5 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:   6 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:   8 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTTSOLUTION  1:   9 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:  10 28(sub) 37(all), aP(31, 0)    6.54    7.32   19.31  80.59  84.17  88.56 pr:    907.95, r:     907.95
UM TTTSOLUTION  3:  11 22(sub) 34(all), aP(31, 0)    9.85   15.03   19.76  72.89  89.07  77.62 pr:   2727.95, r:    2727.95
UM TTTSOLUTION  4:  12 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:  14 28(sub) 37(all), aP(31, 0)    6.54    7.32   19.31  80.59  84.17  88.56 pr:    907.95, r:     907.95
UM TTTSOLUTION  3:  15 22(sub) 34(all), aP(31, 0)    9.85   15.03   19.76  72.89  89.07  77.62 pr:   2727.95, r:    2727.95
UM TTTSOLUTION  4:  16 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTTSOLUTION  1:  17 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:  18 28(sub) 37(all), aP(31, 0)    6.54    7.32   19.31  80.59  84.17  88.56 pr:    907.95, r:     907.95
UM TTTSOLUTION  3:  19 22(sub) 34(all), aP(31, 0)    9.85   15.03   19.76  72.89  89.07  77.62 pr:   2727.95, r:    2727.95
UM TTTSOLUTION  4:  20 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:  22 28(sub) 37(all), aP(31, 0)    6.54    7.32   19.31  80.59  84.17  88.56 pr:    907.95, r:     907.95
UM TTTSOLUTION  3:  23 22(sub) 34(all), aP(31, 0)    9.85   15.03   19.76  72.89  89.07  77.62 pr:   2727.95, r:    2727.95
UM TTTSOLUTION  4:  24 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
UM TTTSOLUTION  1:  25 32(sub) 39(all), aP(31, 0)    6.53    7.50   38.11  87.63  85.58  87.26 pr:   1858.30, r:    1858.30
UM TTTSOLUTION  2:  26 28(sub) 37(all), aP(31, 0)    6.54    7.32   19.31  80.59  84.17  88.56 pr:    907.95, r:     907.95
UM TTTSOLUTION  3:  27 22(sub) 34(all), aP(31, 0)    9.85   15.03   19.76  72.89  89.07  77.62 pr:   2727.95, r:    2727.95
UM TTTSOLUTION  4:  28 29(sub) 32(all), aP(31, 0)   10.33   14.84   37.81  86.88  86.92  77.30 pr:   5640.93, r:    5640.93
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.53     7.50    38.11    87.63    85.58    87.26 prim:   1858.30, red:    1858.30
Make subset: 0.00000
Make T-vectors: 0.00631
Make unit cell: 0.06620
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 37 obs out of 98 (total:98,skipped:0) (37.76%)
   UB - matrix:
      -0.000858    0.003231   -0.000146   (  0.000010    0.000002    0.000118 )
      -0.001350   -0.000848   -0.000566   (  0.000004    0.000001    0.000050 )
      -0.003509   -0.000299    0.000308   (  0.000003    0.000001    0.000039 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(4)  7.11(17) 38.0(3)       
      90(1)    85.9(5)   89(1)   
      V = 1764(40) 
UB fit with 37 obs out of 98 (total:98,skipped:0) (37.76%)
   UB - matrix:
      -0.000873    0.003355   -0.000142   (  0.000011    0.000095    0.000003 )
      -0.001329   -0.001018   -0.000572   (  0.000007    0.000064    0.000002 )
      -0.003497   -0.000412    0.000304   (  0.000008    0.000073    0.000002 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(4)  7.11(17) 38.0(3)       
      90(1)    85.9(5)   89(1)   
      V = 1764(40) 
UB fit with 39 obs out of 98 (total:98,skipped:0) (39.80%)
   UB - matrix:
      -0.000871    0.003319   -0.000143   (  0.000010    0.000086    0.000003 )
      -0.001326   -0.001043   -0.000572   (  0.000007    0.000055    0.000002 )
      -0.003498   -0.000405    0.000305   (  0.000007    0.000061    0.000002 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3)  7.17(15) 37.9(2)       
      90(1)    85.9(5)   90(1)   
      V = 1775(40) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 37 obs out of 98 (total:98,skipped:0) (37.76%)
   UB - matrix:
      -0.000873    0.003355   -0.000142   (  0.000011    0.000095    0.000003 )
      -0.001329   -0.001018   -0.000572   (  0.000007    0.000064    0.000002 )
      -0.003497   -0.000412    0.000304   (  0.000008    0.000073    0.000002 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(4)  7.11(17) 38.0(3)       
      90(1)    85.9(5)   89(1)   
      V = 1764(40) 
   No constraint
   UB - matrix:
      -0.000941   -0.000074   -0.003204   (  0.000004    0.000001    0.000044 )
      -0.001610   -0.000285    0.000987   (  0.000005    0.000001    0.000056 )
      -0.003342    0.000153    0.000370   (  0.000006    0.000001    0.000066 )
   M - matrix:
       0.000015    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    0.000011   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000941   -0.000074   -0.003204   (  0.000004    0.000001    0.000044 )
      -0.001610   -0.000285    0.000987   (  0.000005    0.000001    0.000056 )
      -0.003342    0.000153    0.000370   (  0.000006    0.000001    0.000066 )
   M - matrix:
       0.000015    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    0.000003   (  0.000000    0.000000    0.000004 )
UB fit with 24 obs out of 98 (total:98,skipped:0) (24.49%)
    unit cell:
       6.56(4) 75.6(5)   7.44(9)       
      90.6(9)  90.8(10) 90.7(5)  
      V = 3691(50) 
    unit cell:
       5.265(10) 59.7(3) 12(6)        
      90.0       90.0    90.0   
      V = 3691(1800) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:29 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:29 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 360 peaks in the peak location table
360 peak locations are merged to 105 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 105 unindexed peaks to the CrysAlis peak table (105 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
255 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 1726749749!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00005
Make T-vectors: 0.06148
Make unit cell: 0.04210
Primitive unit cell refinement
UB fit with 17 obs out of 255 (total:255,skipped:0) (6.67%)
   UB - matrix:
      -0.000873    0.003355   -0.000142   (  0.000004    0.000001    0.000044 )
      -0.001329   -0.001018   -0.000572   (  0.000005    0.000001    0.000056 )
      -0.003497   -0.000412    0.000304   (  0.000006    0.000001    0.000066 )
   M - matrix:
       0.000015    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000013    0.000000   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3)  6.9(2) 37.9(2)        
      90(1)    85.9(4) 91.0(10) 
      V = 1720(50) 
   No constraint
   UB - matrix:
      -0.000955   -0.000069   -0.003356   (  0.000011    0.000002    0.000140 )
      -0.001615   -0.000287    0.001123   (  0.000004    0.000001    0.000050 )
      -0.003346    0.000152    0.000515   (  0.000003    0.000001    0.000037 )
   M - matrix:
       0.000015    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    0.000013   (  0.000000    0.000000    0.000001 )
   Constraint
   UB - matrix:
      -0.000955   -0.000069   -0.003356   (  0.000011    0.000002    0.000140 )
      -0.001615   -0.000287    0.001123   (  0.000004    0.000001    0.000050 )
      -0.003346    0.000152    0.000515   (  0.000003    0.000001    0.000037 )
   M - matrix:
       0.000015    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    0.000008   (  0.000000    0.000000    0.000001 )
UB fit with 15 obs out of 255 (total:255,skipped:0) (5.88%)
    unit cell:
       6.55(3) 75.7(4)  7.0(2)       
      89(1)    89(1)   90.9(4) 
      V = 3476(130) 
    unit cell:
       5.9873(16) 69.83(5)  8.3(4)       
      90.0        90.0     90.0    
      V = 3476(170) 
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 1726749750!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)    4.71    6.09    6.34  88.66  76.26  69.85 pr:    165.51, r:     165.51
UM TTTSOLUTION  2:   2 15(sub) 13(all), aP(31, 0)    4.51    4.77    6.68  79.58  77.99  78.72 pr:    136.11, r:     136.11
Peak table: 105(sub) 105(all)
Best cell:    12 indexed, Niggli aP(31, 0):     4.71     6.09     6.34    88.66    76.26    69.85 prim:    165.51, red:     165.51
UM TTTSOLUTION  1:   3 12(sub) 14(all), aP(31, 0)    4.71    6.09    6.34  88.66  76.26  69.85 pr:    165.51, r:     165.51
UM TTTSOLUTION  2:   4 15(sub) 13(all), aP(31, 0)    4.51    4.77    6.68  79.58  77.99  78.72 pr:    136.11, r:     136.11
Peak table: 105(sub) 105(all)
Best cell:    12 indexed, Niggli aP(31, 0):     4.71     6.09     6.34    88.66    76.26    69.85 prim:    165.51, red:     165.51
UM TTTSOLUTION  1:   5 15(sub) 13(all), aP(31, 0)    4.51    4.77    6.68  79.58  77.99  78.72 pr:    136.11, r:     136.11
UM TTTSOLUTION  2:   6 14(sub) 13(all), aP(44, 0)    4.74    5.99    6.46 108.09  92.41 104.62 pr:    167.30, r:     167.30
Peak table: 105(sub) 105(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.51     4.77     6.68    79.58    77.99    78.72 prim:    136.11, red:     136.11
UM TTTSOLUTION  1:   7 15(sub) 13(all), aP(31, 0)    4.51    4.77    6.68  79.58  77.99  78.72 pr:    136.11, r:     136.11
UM TTTSOLUTION  2:   8 14(sub) 13(all), aP(44, 0)    4.74    5.99    6.46 108.09  92.41 104.62 pr:    167.30, r:     167.30
Peak table: 105(sub) 105(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.51     4.77     6.68    79.58    77.99    78.72 prim:    136.11, red:     136.11
UM TTTSOLUTION  1:   9 15(sub) 13(all), aP(31, 0)    4.51    4.77    6.68  79.58  77.99  78.72 pr:    136.11, r:     136.11
UM TTTSOLUTION  2:  10 14(sub) 13(all), aP(44, 0)    4.74    5.99    6.46 108.09  92.41 104.62 pr:    167.30, r:     167.30
Peak table: 105(sub) 105(all)
Best cell:    15 indexed, Niggli aP(31, 0):     4.51     4.77     6.68    79.58    77.99    78.72 prim:    136.11, red:     136.11
UM TTTSOLUTION  1:  11 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  2:  12 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  3:  13 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
UM TTTSOLUTION  4:  14 21(sub) 29(all), mP(33, 1)    6.59    7.25   28.07  89.30  94.44  90.80 pr:   1337.74, r:    1337.74
Peak table: 105(sub) 105(all)
Best cell:    30 indexed, Niggli aP(44, 0):     6.93     9.36     9.89    94.81   100.37   110.71 prim:    582.90, red:     582.90
UM TTTSOLUTION  1:  15 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  2:  16 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  3:  17 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  18 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
UM TTTSOLUTION  5:  19 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
UM TTTSOLUTION  6:  20 21(sub) 29(all), mP(33, 1)    6.59    7.25   28.07  89.30  94.44  90.80 pr:   1337.74, r:    1337.74
Peak table: 105(sub) 105(all)
Best cell:    30 indexed, Niggli aP(44, 0):     6.93     9.36     9.89    94.81   100.37   110.71 prim:    582.90, red:     582.90
UM TTTSOLUTION  1:  21 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  2:  22 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  3:  23 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  24 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
UM TTTSOLUTION  5:  25 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
UM TTTSOLUTION  6:  26 21(sub) 29(all), mP(33, 1)    6.59    7.25   28.07  89.30  94.44  90.80 pr:   1337.74, r:    1337.74
Peak table: 105(sub) 105(all)
Best cell:    30 indexed, Niggli aP(44, 0):     6.93     9.36     9.89    94.81   100.37   110.71 prim:    582.90, red:     582.90
UM TTTSOLUTION  1:  27 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  2:  28 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  3:  29 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  30 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
UM TTTSOLUTION  5:  31 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
UM TTTSOLUTION  6:  32 21(sub) 29(all), mP(33, 1)    6.59    7.25   28.07  89.30  94.44  90.80 pr:   1337.74, r:    1337.74
Peak table: 105(sub) 105(all)
Best cell:    30 indexed, Niggli aP(44, 0):     6.93     9.36     9.89    94.81   100.37   110.71 prim:    582.90, red:     582.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  34 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  3:  35 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  4:  36 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  5:  37 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
UM TTTSOLUTION  6:  38 29(sub) 36(all), aP(31, 0)    4.54    5.30    9.41  84.93  89.33  83.53 pr:    223.98, r:     223.98
UM TTTSOLUTION  7:  39 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTTSOLUTION  1:  40 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  41 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  3:  42 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  4:  43 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  5:  44 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
UM TTTSOLUTION  6:  45 29(sub) 36(all), aP(31, 0)    4.54    5.30    9.41  84.93  89.33  83.53 pr:    223.98, r:     223.98
UM TTTSOLUTION  7:  46 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTTSOLUTION  1:  47 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  48 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  3:  49 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  4:  50 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  5:  51 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
UM TTTSOLUTION  6:  52 29(sub) 36(all), aP(31, 0)    4.54    5.30    9.41  84.93  89.33  83.53 pr:    223.98, r:     223.98
UM TTTSOLUTION  7:  53 23(sub) 35(all), aP(44, 0)    9.83   15.01   29.20 100.31  97.72 102.38 pr:   4072.01, r:    4072.01
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTTSOLUTION  1:  54 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  55 28(sub) 38(all), mP(33, 1)    6.54    7.20   28.47  89.23  94.15  90.97 pr:   1336.55, r:    1336.55
UM TTTSOLUTION  3:  56 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  57 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  5:  58 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  6:  59 29(sub) 36(all), mC(14, 2)    6.50    7.11    9.47  90.29  93.83  89.46 pr:    218.21, r:     436.43
UM TTTSOLUTION  7:  60 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  62 28(sub) 38(all), mP(33, 1)    6.54    7.20   28.47  89.23  94.15  90.97 pr:   1336.55, r:    1336.55
UM TTTSOLUTION  3:  63 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  64 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  5:  65 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  6:  66 29(sub) 36(all), mC(14, 2)    6.50    7.11    9.47  90.29  93.83  89.46 pr:    218.21, r:     436.43
UM TTTSOLUTION  7:  67 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTTSOLUTION  1:  68 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  69 28(sub) 38(all), mP(33, 1)    6.54    7.20   28.47  89.23  94.15  90.97 pr:   1336.55, r:    1336.55
UM TTTSOLUTION  3:  70 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  71 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  5:  72 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  6:  73 29(sub) 36(all), mC(14, 2)    6.50    7.11    9.47  90.29  93.83  89.46 pr:    218.21, r:     436.43
UM TTTSOLUTION  7:  74 27(sub) 36(all), mP(35, 1)    9.46    7.36   13.12  89.62  94.16  90.02 pr:    911.11, r:     911.11
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  75 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  76 28(sub) 38(all), mP(33, 1)    6.54    7.20   28.47  89.23  94.15  90.97 pr:   1336.55, r:    1336.55
UM TTTSOLUTION  3:  77 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  78 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  5:  79 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  6:  80 25(sub) 37(all), aP(44, 0)    9.99   14.95   29.13  99.53  97.95 103.43 pr:   4102.86, r:    4102.86
UM TTTSOLUTION  7:  81 29(sub) 36(all), mC(14, 2)    6.50    7.11    9.47  90.29  93.83  89.46 pr:    218.21, r:     436.43
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
UM TTTSOLUTION  1:  82 32(sub) 40(all), aP(44, 0)    6.54    7.59   10.31 109.59 102.96  93.00 pr:    465.63, r:     465.63
UM TTTSOLUTION  2:  83 28(sub) 38(all), mP(33, 1)    6.54    7.20   28.47  89.23  94.15  90.97 pr:   1336.55, r:    1336.55
UM TTTSOLUTION  3:  84 24(sub) 38(all), aP(31, 0)    6.57    8.45   28.88  84.09  83.89  81.17 pr:   1569.97, r:    1569.97
UM TTTSOLUTION  4:  85 27(sub) 38(all), aP(31, 0)    9.98   14.94   19.53  75.83  80.52  77.51 pr:   2737.37, r:    2737.37
UM TTTSOLUTION  5:  86 30(sub) 37(all), aP(44, 0)    6.93    9.36    9.89  94.81 100.37 110.71 pr:    582.90, r:     582.90
UM TTTSOLUTION  6:  87 25(sub) 37(all), aP(44, 0)    9.99   14.95   29.13  99.53  97.95 103.43 pr:   4102.86, r:    4102.86
UM TTTSOLUTION  7:  88 29(sub) 36(all), mC(14, 2)    6.50    7.11    9.47  90.29  93.83  89.46 pr:    218.21, r:     436.43
Peak table: 105(sub) 105(all)
Best cell:    32 indexed, Niggli aP(44, 0):     6.54     7.59    10.31   109.59   102.96    93.00 prim:    465.63, red:     465.63
Make subset: 0.00001
Make T-vectors: 0.01177
Make unit cell: 0.14998
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 105 (total:105,skipped:0) (38.10%)
   UB - matrix:
       0.001165    0.003447    0.000600   (  0.000011    0.000002    0.000140 )
       0.002470    0.000125    0.002285   (  0.000004    0.000001    0.000050 )
       0.002888   -0.000819   -0.001250   (  0.000003    0.000001    0.000037 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(3)   7.41(11) 10.39(5)       
      110.0(9)  103.7(4)   91.5(10) 
      V = 457(8) 
UB fit with 40 obs out of 105 (total:105,skipped:0) (38.10%)
   UB - matrix:
       0.001159    0.003509    0.000589   (  0.000006    0.000057    0.000007 )
       0.002470    0.000115    0.002287   (  0.000004    0.000038    0.000005 )
       0.002890   -0.000921   -0.001234   (  0.000006    0.000064    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(3)   7.41(11) 10.39(5)       
      110.0(9)  103.7(4)   91.5(10) 
      V = 457(8) 
UB fit with 40 obs out of 105 (total:105,skipped:0) (38.10%)
   UB - matrix:
       0.001159    0.003509    0.000589   (  0.000006    0.000057    0.000007 )
       0.002470    0.000115    0.002287   (  0.000004    0.000038    0.000005 )
       0.002890   -0.000921   -0.001234   (  0.000006    0.000064    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(3)   7.41(11) 10.39(5)       
      110.0(9)  103.7(4)   91.5(10) 
      V = 457(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 40 obs out of 105 (total:105,skipped:0) (38.10%)
   UB - matrix:
       0.001159    0.003509    0.000589   (  0.000006    0.000057    0.000007 )
       0.002470    0.000115    0.002287   (  0.000004    0.000038    0.000005 )
       0.002890   -0.000921   -0.001234   (  0.000006    0.000064    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(3)   7.41(11) 10.39(5)       
      110.0(9)  103.7(4)   91.5(10) 
      V = 457(8) 
   UB - matrix:
       0.001159    0.003509    0.000589   (  0.000006    0.000057    0.000007 )
       0.002470    0.000115    0.002287   (  0.000004    0.000038    0.000005 )
       0.002890   -0.000921   -0.001234   (  0.000006    0.000064    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 105 (total:105,skipped:0) (38.10%)
    unit cell:
        6.55(3)   7.41(11) 10.39(5)       
      110.0(9)  103.7(4)   91.5(10) 
      V = 457(8) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:30 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:30 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 376 peaks in the peak location table
376 peak locations are merged to 111 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 111 unindexed peaks to the CrysAlis peak table (111 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
275 peak differences on 44 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749750!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 275(sub) 275(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 275(sub) 275(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08226
Make unit cell: 0.07950
Primitive unit cell refinement
UB fit with 18 obs out of 275 (total:275,skipped:0) (6.55%)
   UB - matrix:
       0.001159    0.003509    0.000589   (  0.000006    0.000057    0.000007 )
       0.002470    0.000115    0.002287   (  0.000004    0.000038    0.000005 )
       0.002890   -0.000921   -0.001234   (  0.000006    0.000064    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000015    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(18)   6.95(15) 10.41(3)       
      109.5(8)    104.8(3)   89.1(6)  
      V = 431(10) 
   UB - matrix:
       0.001166    0.003679    0.000557   (  0.000006    0.000088    0.000011 )
       0.002469    0.000038    0.002292   (  0.000002    0.000038    0.000005 )
       0.002886   -0.001111   -0.001217   (  0.000001    0.000015    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000015    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 275 (total:275,skipped:0) (6.55%)
    unit cell:
        6.553(18)   6.95(15) 10.41(3)       
      109.5(8)    104.8(3)   89.1(6)  
      V = 431(10) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749750!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTTSOLUTION  1:   2 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTTSOLUTION  1:   3 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTTSOLUTION  1:   4 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTTSOLUTION  1:   6 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTTSOLUTION  1:   8 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
UM TTTSOLUTION  1:  10 5(sub) 13(all), aP(44, 0)    3.91    4.89    7.72  93.45  97.02 106.20 pr:    140.10, r:     140.10
Peak table: 111(sub) 111(all)
Best cell:     5 indexed, Niggli aP(44, 0):     3.91     4.89     7.72    93.45    97.02   106.20 prim:    140.10, red:     140.10
Make subset: 0.00001
Make T-vectors: 0.00599
Make unit cell: 0.02682
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 111 (total:111,skipped:0) (12.61%)
   UB - matrix:
       0.002330    0.002361   -0.002591   (  0.000006    0.000088    0.000011 )
       0.004724   -0.002586    0.000150   (  0.000002    0.000038    0.000005 )
      -0.004221   -0.004073   -0.002026   (  0.000001    0.000015    0.000002 )
   M - matrix:
       0.000043    0.000010    0.000003   (  0.000001    0.000002    0.000001 )
       0.000010    0.000026    0.000003   (  0.000002    0.000003    0.000001 )
       0.000003    0.000003    0.000011   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.00(16)  5.2(2)   7.6(3)       
      97(4)     95(3)   106(4)   
      V = 149(10) 
UB fit with 14 obs out of 111 (total:111,skipped:0) (12.61%)
   UB - matrix:
       0.002186    0.002206   -0.002608   (  0.000024    0.000092    0.000075 )
       0.004592   -0.002477   -0.000076   (  0.000063    0.000239    0.000195 )
      -0.004152   -0.003875   -0.002090   (  0.000079    0.000301    0.000246 )
   M - matrix:
       0.000043    0.000010    0.000003   (  0.000001    0.000002    0.000001 )
       0.000010    0.000026    0.000003   (  0.000002    0.000003    0.000001 )
       0.000003    0.000003    0.000011   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.00(16)  5.2(2)   7.6(3)       
      97(4)     95(3)   106(4)   
      V = 149(10) 
UB fit with 13 obs out of 111 (total:111,skipped:0) (11.71%)
   UB - matrix:
       0.002167    0.002262   -0.002664   (  0.000014    0.000051    0.000042 )
       0.004539   -0.002319   -0.000235   (  0.000026    0.000098    0.000081 )
      -0.004206   -0.003713   -0.002252   (  0.000057    0.000212    0.000176 )
   M - matrix:
       0.000043    0.000010    0.000003   (  0.000001    0.000001    0.000001 )
       0.000010    0.000024    0.000003   (  0.000001    0.000002    0.000001 )
       0.000003    0.000003    0.000012   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.03(8)  5.41(13)   7.30(18)       
      98(2)    94(2)     107(2)     
      V = 150(6) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 14 obs out of 111 (total:111,skipped:0) (12.61%)
   UB - matrix:
       0.002186    0.002206   -0.002608   (  0.000024    0.000092    0.000075 )
       0.004592   -0.002477   -0.000076   (  0.000063    0.000239    0.000195 )
      -0.004152   -0.003875   -0.002090   (  0.000079    0.000301    0.000246 )
   M - matrix:
       0.000043    0.000010    0.000003   (  0.000001    0.000002    0.000001 )
       0.000010    0.000026    0.000003   (  0.000002    0.000003    0.000001 )
       0.000003    0.000003    0.000011   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.00(16)  5.2(2)   7.6(3)       
      97(4)     95(3)   106(4)   
      V = 149(10) 
   UB - matrix:
       0.002167    0.002262   -0.002664   (  0.000014    0.000051    0.000042 )
       0.004539   -0.002319   -0.000235   (  0.000026    0.000098    0.000081 )
      -0.004206   -0.003713   -0.002252   (  0.000057    0.000212    0.000176 )
   M - matrix:
       0.000043    0.000010    0.000003   (  0.000001    0.000001    0.000001 )
       0.000010    0.000024    0.000003   (  0.000001    0.000002    0.000001 )
       0.000003    0.000003    0.000012   (  0.000001    0.000001    0.000001 )
UB fit with 13 obs out of 111 (total:111,skipped:0) (11.71%)
    unit cell:
       4.03(8)  5.41(13)   7.30(18)       
      98(2)    94(2)     107(2)     
      V = 150(6) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:30 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 389 peaks in the peak location table
389 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 14:42:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
259 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 1726749751!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00005
Make T-vectors: 0.06463
Make unit cell: 0.05464
Primitive unit cell refinement
UB fit with 8 obs out of 259 (total:259,skipped:0) (3.09%)
   UB - matrix:
       0.002186    0.002206   -0.002608   (  0.000014    0.000051    0.000042 )
       0.004592   -0.002477   -0.000076   (  0.000026    0.000098    0.000081 )
      -0.004152   -0.003875   -0.002090   (  0.000057    0.000212    0.000176 )
   M - matrix:
       0.000044    0.000014    0.000002   (  0.000002    0.000002    0.000002 )
       0.000014    0.000028    0.000003   (  0.000002    0.000004    0.000001 )
       0.000002    0.000003    0.000011   (  0.000002    0.000001    0.000001 )
    unit cell:
       4.1(2)  5.2(3)   7.6(3)       
      99(4)   90(4)   113(5)   
      V = 149(12) 
   UB - matrix:
       0.002262    0.002308   -0.002645   (  0.000045    0.000089    0.000062 )
       0.004354   -0.002271   -0.000354   (  0.000155    0.000308    0.000216 )
      -0.004497   -0.004189   -0.002019   (  0.000193    0.000382    0.000268 )
   M - matrix:
       0.000044    0.000014    0.000002   (  0.000002    0.000002    0.000002 )
       0.000014    0.000028    0.000003   (  0.000002    0.000004    0.000001 )
       0.000002    0.000003    0.000011   (  0.000002    0.000001    0.000001 )
UB fit with 8 obs out of 259 (total:259,skipped:0) (3.09%)
    unit cell:
       4.1(2)  5.2(3)   7.6(3)       
      99(4)   90(4)   113(5)   
      V = 149(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 1726749751!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 113(sub) 113(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 113(sub) 113(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 9(sub) 18(all), aP(31, 0)    2.85    3.28    4.24  67.83  81.04  77.55 pr:     35.71, r:      35.71
UM TTTSOLUTION  2:   2 8(sub) 13(all), aP(44, 0)    3.07    3.47    5.02  90.12 105.36  92.04 pr:     51.61, r:      51.61
Peak table: 113(sub) 113(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.85     3.28     4.24    67.83    81.04    77.55 prim:     35.71, red:      35.71
UM TTTSOLUTION  1:   3 9(sub) 18(all), aP(31, 0)    2.85    3.28    4.24  67.83  81.04  77.55 pr:     35.71, r:      35.71
UM TTTSOLUTION  2:   4 8(sub) 13(all), aP(44, 0)    3.07    3.47    5.02  90.12 105.36  92.04 pr:     51.61, r:      51.61
Peak table: 113(sub) 113(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.85     3.28     4.24    67.83    81.04    77.55 prim:     35.71, red:      35.71
UM TTTSOLUTION  1:   5 9(sub) 18(all), aP(31, 0)    2.85    3.28    4.24  67.83  81.04  77.55 pr:     35.71, r:      35.71
UM TTTSOLUTION  2:   6 8(sub) 13(all), aP(44, 0)    3.07    3.47    5.02  90.12 105.36  92.04 pr:     51.61, r:      51.61
Peak table: 113(sub) 113(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.85     3.28     4.24    67.83    81.04    77.55 prim:     35.71, red:      35.71
Make subset: 0.00002
Make T-vectors: 0.02603
Make unit cell: 0.05684
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 113 (total:113,skipped:0) (14.16%)
   UB - matrix:
       0.001781    0.005785    0.001965   (  0.000045    0.000089    0.000062 )
      -0.007121   -0.001165    0.004355   (  0.000155    0.000308    0.000216 )
       0.005315   -0.005948    0.004278   (  0.000193    0.000382    0.000268 )
   M - matrix:
       0.000085   -0.000017   -0.000004   (  0.000007    0.000005    0.000003 )
      -0.000017    0.000058   -0.000016   (  0.000005    0.000006    0.000003 )
      -0.000004   -0.000016    0.000040   (  0.000003    0.000003    0.000001 )
    unit cell:
       2.85(11)  3.66(17)  4.28(19)       
      69(4)     81(4)     73(4)     
      V = 40(3) 
UB fit with 16 obs out of 113 (total:113,skipped:0) (14.16%)
   UB - matrix:
       0.001563    0.005178    0.002008   (  0.000271    0.000319    0.000045 )
      -0.007236   -0.000664    0.004172   (  0.000372    0.000437    0.000062 )
       0.005497   -0.005505    0.004258   (  0.000423    0.000498    0.000071 )
   M - matrix:
       0.000085   -0.000017   -0.000004   (  0.000007    0.000005    0.000003 )
      -0.000017    0.000058   -0.000016   (  0.000005    0.000006    0.000003 )
      -0.000004   -0.000016    0.000040   (  0.000003    0.000003    0.000001 )
    unit cell:
       2.85(11)  3.66(17)  4.28(19)       
      69(4)     81(4)     73(4)     
      V = 40(3) 
UB fit with 18 obs out of 113 (total:113,skipped:0) (15.93%)
   UB - matrix:
       0.001563    0.005178    0.002008   (  0.000271    0.000319    0.000045 )
      -0.007236   -0.000664    0.004172   (  0.000372    0.000437    0.000062 )
       0.005497   -0.005505    0.004258   (  0.000423    0.000498    0.000071 )
   M - matrix:
       0.000079   -0.000017   -0.000006   (  0.000007    0.000005    0.000003 )
      -0.000017    0.000058   -0.000016   (  0.000005    0.000007    0.000003 )
      -0.000006   -0.000016    0.000039   (  0.000003    0.000003    0.000001 )
    unit cell:
       2.98(13)  3.67(19)  4.4(2)       
      68(5)     78(4)     72(4)   
      V = 42(3) 
Primitive unit cell refinement
UB fit with 16 obs out of 113 (total:113,skipped:0) (14.16%)
   UB - matrix:
       0.001781    0.005785    0.001965   (  0.000271    0.000319    0.000045 )
      -0.007121   -0.001165    0.004355   (  0.000372    0.000437    0.000062 )
       0.005315   -0.005948    0.004278   (  0.000423    0.000498    0.000071 )
   M - matrix:
       0.000085   -0.000017   -0.000004   (  0.000007    0.000005    0.000003 )
      -0.000017    0.000058   -0.000016   (  0.000005    0.000006    0.000003 )
      -0.000004   -0.000016    0.000040   (  0.000003    0.000003    0.000001 )
    unit cell:
       2.85(11)  3.66(17)  4.28(19)       
      69(4)     81(4)     73(4)     
      V = 40(3) 
   UB - matrix:
       0.001563    0.005178    0.002008   (  0.000271    0.000319    0.000045 )
      -0.007236   -0.000664    0.004172   (  0.000372    0.000437    0.000062 )
       0.005497   -0.005505    0.004258   (  0.000423    0.000498    0.000071 )
   M - matrix:
       0.000085   -0.000017   -0.000004   (  0.000007    0.000005    0.000003 )
      -0.000017    0.000058   -0.000016   (  0.000005    0.000006    0.000003 )
      -0.000004   -0.000016    0.000040   (  0.000003    0.000003    0.000001 )
UB fit with 18 obs out of 113 (total:113,skipped:0) (15.93%)
    unit cell:
       2.85(11)  3.66(17)  4.28(19)       
      69(4)     81(4)     73(4)     
      V = 40(3) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:31 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 400 peaks in the peak location table
400 peak locations are merged to 116 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 116 unindexed peaks to the CrysAlis peak table (116 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
261 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 1726749751!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 261(sub) 261(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 261(sub) 261(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.07243
Make unit cell: 0.05447
Primitive unit cell refinement
UB fit with 2 obs out of 261 (total:261,skipped:0) (0.77%)
   UB - matrix:
       0.001781    0.005785    0.001965   (  0.000271    0.000319    0.000045 )
      -0.007121   -0.001165    0.004355   (  0.000372    0.000437    0.000062 )
       0.005315   -0.005948    0.004278   (  0.000423    0.000498    0.000071 )
   M - matrix:
       0.000085   -0.000017   -0.000004   (  0.000007    0.000005    0.000003 )
      -0.000017    0.000058   -0.000016   (  0.000005    0.000006    0.000003 )
      -0.000004   -0.000016    0.000040   (  0.000003    0.000003    0.000001 )
    unit cell:
       2.85(11)  3.28(14)  4.24(17)       
      68(4)     81(3)     78(4)     
      V = 36(2) 
? singular matrix due to nobs<3 (nobs:2,count:261,pRefineOrientODX_CRY)
UB fit with 2 obs out of 261 (total:261,skipped:0) (0.77%)
    unit cell:
       2.85(11)  3.28(14)  4.24(17)       
      68(4)     81(3)     78(4)     
      V = 36(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749751!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:   2 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTTSOLUTION  1:   3 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:   4 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTTSOLUTION  1:   5 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:   6 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTTSOLUTION  1:   7 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:   8 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:  10 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTTSOLUTION  1:  11 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:  12 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:  14 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
UM TTTSOLUTION  1:  15 10(sub) 16(all), aP(31, 0)    4.77    6.14    6.19  81.67  75.11  80.12 pr:    171.41, r:     171.41
UM TTTSOLUTION  2:  16 9(sub) 14(all), aP(31, 0)    2.19    4.23    6.32  75.06  83.14  89.59 pr:     56.01, r:      56.01
Peak table: 116(sub) 116(all)
Best cell:    10 indexed, Niggli aP(31, 0):     4.77     6.14     6.19    81.67    75.11    80.12 prim:    171.41, red:     171.41
Make subset: 0.00001
Make T-vectors: 0.01233
Make unit cell: 0.05319
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 116 (total:116,skipped:0) (14.66%)
   UB - matrix:
       0.004751   -0.001288   -0.002652   (  0.000271    0.000319    0.000045 )
       0.001256   -0.002949    0.002996   (  0.000372    0.000437    0.000062 )
      -0.002478   -0.002662   -0.001336   (  0.000423    0.000498    0.000071 )
   M - matrix:
       0.000018   -0.000005    0.000004   (  0.000004    0.000002    0.000002 )
      -0.000005    0.000017   -0.000000   (  0.000002    0.000000    0.000002 )
       0.000004   -0.000000    0.000011   (  0.000002    0.000002    0.000003 )
    unit cell:
       6.4(6)   6.3(5)  7.9(9)       
      94(8)   105(9)   72(9)   
      V = 292(40) 
UB fit with 17 obs out of 116 (total:116,skipped:0) (14.66%)
   UB - matrix:
       0.003219   -0.001254   -0.001461   (  0.000360    0.000014    0.000294 )
       0.002128   -0.002938    0.002356   (  0.000674    0.000026    0.000549 )
      -0.001862   -0.002665   -0.001802   (  0.000391    0.000015    0.000319 )
   M - matrix:
       0.000018   -0.000005    0.000004   (  0.000004    0.000002    0.000002 )
      -0.000005    0.000017   -0.000000   (  0.000002    0.000000    0.000002 )
       0.000004   -0.000000    0.000011   (  0.000002    0.000002    0.000003 )
    unit cell:
       6.4(6)   6.3(5)  7.9(9)       
      94(8)   105(9)   72(9)   
      V = 292(40) 
UB fit with 16 obs out of 116 (total:116,skipped:0) (13.79%)
   UB - matrix:
       0.003219   -0.001254   -0.001461   (  0.000360    0.000014    0.000294 )
       0.002128   -0.002938    0.002356   (  0.000674    0.000026    0.000549 )
      -0.001862   -0.002665   -0.001802   (  0.000391    0.000015    0.000319 )
   M - matrix:
       0.000019   -0.000006    0.000004   (  0.000004    0.000002    0.000002 )
      -0.000006    0.000018    0.000000   (  0.000002    0.000000    0.000002 )
       0.000004    0.000000    0.000010   (  0.000002    0.000002    0.000002 )
    unit cell:
       6.3(6)   6.4(5)  8.4(9)       
      97(8)   107(9)   69(9)   
      V = 305(40) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 17 obs out of 116 (total:116,skipped:0) (14.66%)
   UB - matrix:
       0.004751   -0.001288   -0.002652   (  0.000360    0.000014    0.000294 )
       0.001256   -0.002949    0.002996   (  0.000674    0.000026    0.000549 )
      -0.002478   -0.002662   -0.001336   (  0.000391    0.000015    0.000319 )
   M - matrix:
       0.000018   -0.000005    0.000004   (  0.000004    0.000002    0.000002 )
      -0.000005    0.000017   -0.000000   (  0.000002    0.000000    0.000002 )
       0.000004   -0.000000    0.000011   (  0.000002    0.000002    0.000003 )
    unit cell:
       6.4(6)   6.3(5)  7.9(9)       
      94(8)   105(9)   72(9)   
      V = 292(40) 
   UB - matrix:
       0.003219   -0.001254   -0.001461   (  0.000360    0.000014    0.000294 )
       0.002128   -0.002938    0.002356   (  0.000674    0.000026    0.000549 )
      -0.001862   -0.002665   -0.001802   (  0.000391    0.000015    0.000319 )
   M - matrix:
       0.000018   -0.000005    0.000004   (  0.000004    0.000002    0.000002 )
      -0.000005    0.000017   -0.000000   (  0.000002    0.000000    0.000002 )
       0.000004   -0.000000    0.000011   (  0.000002    0.000002    0.000003 )
UB fit with 16 obs out of 116 (total:116,skipped:0) (13.79%)
    unit cell:
       6.4(6)   6.3(5)  7.9(9)       
      94(8)   105(9)   72(9)   
      V = 292(40) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:32 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 412 peaks in the peak location table
412 peak locations are merged to 121 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 121 unindexed peaks to the CrysAlis peak table (121 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:32 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749752!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 273(sub) 273(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.08070
Make unit cell: 0.06117
Primitive unit cell refinement
UB fit with 5 obs out of 273 (total:273,skipped:0) (1.83%)
   UB - matrix:
       0.004751   -0.001288   -0.002652   (  0.000360    0.000014    0.000294 )
       0.001256   -0.002949    0.002996   (  0.000674    0.000026    0.000549 )
      -0.002478   -0.002662   -0.001336   (  0.000391    0.000015    0.000319 )
   M - matrix:
       0.000018   -0.000005    0.000004   (  0.000004    0.000002    0.000002 )
      -0.000005    0.000017   -0.000000   (  0.000002    0.000000    0.000002 )
       0.000004   -0.000000    0.000011   (  0.000002    0.000002    0.000003 )
    unit cell:
       4.8(3)  6.1(5)  6.2(5)       
      82(7)   75(7)   80(6)   
      V = 171(20) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 273 (total:273,skipped:0) (1.83%)
    unit cell:
       4.8(3)  6.1(5)  6.2(5)       
      82(7)   75(7)   80(6)   
      V = 171(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 1726749752!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 121(sub) 121(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 121(sub) 121(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 121(sub) 121(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 121(sub) 121(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 121(sub) 121(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 22(sub) 40(all), aP(44, 0)   10.81   21.00   24.46  97.15  93.07  99.19 pr:   5424.04, r:    5424.04
UM TTTSOLUTION  2:   2 16(sub) 23(all), aP(31, 0)    5.53    7.92   26.06  81.73  85.68  72.23 pr:   1074.60, r:    1074.60
UM TTTSOLUTION  3:   3 16(sub) 21(all), aP(44, 0)    8.94   10.85   26.23  96.50  99.33 100.63 pr:   2440.76, r:    2440.76
UM TTTSOLUTION  4:   4 21(sub) 19(all), aP(44, 0)    8.31    9.72   25.76  97.52  91.47  99.56 pr:   2031.76, r:    2031.76
UM TTTSOLUTION  5:   5 19(sub) 18(all), aP(44, 0)    7.31    8.41   26.23  95.01  97.82 103.26 pr:   1541.53, r:    1541.53
Peak table: 121(sub) 121(all)
Best cell:    22 indexed, Niggli aP(44, 0):    10.81    21.00    24.46    97.15    93.07    99.19 prim:   5424.04, red:    5424.04
UM TTTSOLUTION  1:   6 22(sub) 40(all), aP(44, 0)   10.81   21.00   24.46  97.15  93.07  99.19 pr:   5424.04, r:    5424.04
UM TTTSOLUTION  2:   7 16(sub) 23(all), aP(31, 0)    5.53    7.92   26.06  81.73  85.68  72.23 pr:   1074.60, r:    1074.60
UM TTTSOLUTION  3:   8 16(sub) 21(all), aP(44, 0)    8.94   10.85   26.23  96.50  99.33 100.63 pr:   2440.76, r:    2440.76
UM TTTSOLUTION  4:   9 21(sub) 19(all), aP(44, 0)    8.31    9.72   25.76  97.52  91.47  99.56 pr:   2031.76, r:    2031.76
UM TTTSOLUTION  5:  10 19(sub) 18(all), aP(44, 0)    7.31    8.41   26.23  95.01  97.82 103.26 pr:   1541.53, r:    1541.53
Peak table: 121(sub) 121(all)
Best cell:    22 indexed, Niggli aP(44, 0):    10.81    21.00    24.46    97.15    93.07    99.19 prim:   5424.04, red:    5424.04
UM TTTSOLUTION  1:  11 22(sub) 40(all), aP(44, 0)   10.81   21.00   24.46  97.15  93.07  99.19 pr:   5424.04, r:    5424.04
UM TTTSOLUTION  2:  12 16(sub) 23(all), aP(31, 0)    5.53    7.92   26.06  81.73  85.68  72.23 pr:   1074.60, r:    1074.60
UM TTTSOLUTION  3:  13 16(sub) 21(all), aP(44, 0)    8.94   10.85   26.23  96.50  99.33 100.63 pr:   2440.76, r:    2440.76
UM TTTSOLUTION  4:  14 21(sub) 19(all), aP(44, 0)    8.31    9.72   25.76  97.52  91.47  99.56 pr:   2031.76, r:    2031.76
UM TTTSOLUTION  5:  15 19(sub) 18(all), aP(44, 0)    7.31    8.41   26.23  95.01  97.82 103.26 pr:   1541.53, r:    1541.53
Peak table: 121(sub) 121(all)
Best cell:    22 indexed, Niggli aP(44, 0):    10.81    21.00    24.46    97.15    93.07    99.19 prim:   5424.04, red:    5424.04
UM TTTSOLUTION  1:  16 22(sub) 40(all), aP(44, 0)   10.81   21.00   24.46  97.15  93.07  99.19 pr:   5424.04, r:    5424.04
UM TTTSOLUTION  2:  17 16(sub) 23(all), aP(31, 0)    5.53    7.92   26.06  81.73  85.68  72.23 pr:   1074.60, r:    1074.60
UM TTTSOLUTION  3:  18 16(sub) 21(all), aP(44, 0)    8.94   10.85   26.23  96.50  99.33 100.63 pr:   2440.76, r:    2440.76
UM TTTSOLUTION  4:  19 21(sub) 19(all), aP(44, 0)    8.31    9.72   25.76  97.52  91.47  99.56 pr:   2031.76, r:    2031.76
UM TTTSOLUTION  5:  20 19(sub) 18(all), aP(44, 0)    7.31    8.41   26.23  95.01  97.82 103.26 pr:   1541.53, r:    1541.53
Peak table: 121(sub) 121(all)
Best cell:    22 indexed, Niggli aP(44, 0):    10.81    21.00    24.46    97.15    93.07    99.19 prim:   5424.04, red:    5424.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 22(sub) 40(all), aP(44, 0)   10.81   21.00   24.46  97.15  93.07  99.19 pr:   5424.04, r:    5424.04
UM TTTSOLUTION  2:  22 16(sub) 23(all), aP(31, 0)    5.53    7.92   26.06  81.73  85.68  72.23 pr:   1074.60, r:    1074.60
UM TTTSOLUTION  3:  23 16(sub) 21(all), aP(44, 0)    8.94   10.85   26.23  96.50  99.33 100.63 pr:   2440.76, r:    2440.76
UM TTTSOLUTION  4:  24 21(sub) 19(all), aP(44, 0)    8.31    9.72   25.76  97.52  91.47  99.56 pr:   2031.76, r:    2031.76
UM TTTSOLUTION  5:  25 19(sub) 18(all), aP(44, 0)    7.31    8.41   26.23  95.01  97.82 103.26 pr:   1541.53, r:    1541.53
Peak table: 121(sub) 121(all)
Best cell:    22 indexed, Niggli aP(44, 0):    10.81    21.00    24.46    97.15    93.07    99.19 prim:   5424.04, red:    5424.04
UM TTTSOLUTION  1:  26 22(sub) 40(all), aP(44, 0)   10.81   21.00   24.46  97.15  93.07  99.19 pr:   5424.04, r:    5424.04
UM TTTSOLUTION  2:  27 16(sub) 23(all), aP(31, 0)    5.53    7.92   26.06  81.73  85.68  72.23 pr:   1074.60, r:    1074.60
UM TTTSOLUTION  3:  28 16(sub) 21(all), aP(44, 0)    8.94   10.85   26.23  96.50  99.33 100.63 pr:   2440.76, r:    2440.76
UM TTTSOLUTION  4:  29 21(sub) 19(all), aP(44, 0)    8.31    9.72   25.76  97.52  91.47  99.56 pr:   2031.76, r:    2031.76
UM TTTSOLUTION  5:  30 19(sub) 18(all), aP(44, 0)    7.31    8.41   26.23  95.01  97.82 103.26 pr:   1541.53, r:    1541.53
Peak table: 121(sub) 121(all)
Best cell:    22 indexed, Niggli aP(44, 0):    10.81    21.00    24.46    97.15    93.07    99.19 prim:   5424.04, red:    5424.04
Make subset: 0.00000
Make T-vectors: 0.01106
Make unit cell: 0.05513
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 35 obs out of 121 (total:121,skipped:0) (28.93%)
   UB - matrix:
       0.001680    0.000930   -0.000132   (  0.000360    0.000014    0.000294 )
       0.001593   -0.000750   -0.000038   (  0.000674    0.000026    0.000549 )
      -0.000453   -0.000258   -0.001028   (  0.000391    0.000015    0.000319 )
   M - matrix:
       0.000005    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.91(9) 21.41(18) 24.48(7)       
      97.5(5)  93.0(5)   97.6(7)  
      V = 5605(60) 
UB fit with 35 obs out of 121 (total:121,skipped:0) (28.93%)
   UB - matrix:
       0.001639    0.000894   -0.000137   (  0.000010    0.000013    0.000002 )
       0.001588   -0.000749   -0.000042   (  0.000010    0.000013    0.000002 )
      -0.000453   -0.000256   -0.001027   (  0.000010    0.000012    0.000002 )
   M - matrix:
       0.000005    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.91(9) 21.41(18) 24.48(7)       
      97.5(5)  93.0(5)   97.6(7)  
      V = 5605(60) 
UB fit with 40 obs out of 121 (total:121,skipped:0) (33.06%)
   UB - matrix:
       0.001636    0.000894   -0.000139   (  0.000011    0.000013    0.000002 )
       0.001585   -0.000751   -0.000044   (  0.000011    0.000014    0.000002 )
      -0.000454   -0.000256   -0.001028   (  0.000009    0.000012    0.000002 )
   M - matrix:
       0.000005    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.93(10) 21.40(19) 24.43(6)       
      97.5(5)   92.9(5)   97.6(7)  
      V = 5601(70) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 35 obs out of 121 (total:121,skipped:0) (28.93%)
   UB - matrix:
       0.001639    0.000894   -0.000137   (  0.000010    0.000013    0.000002 )
       0.001588   -0.000749   -0.000042   (  0.000010    0.000013    0.000002 )
      -0.000453   -0.000256   -0.001027   (  0.000010    0.000012    0.000002 )
   M - matrix:
       0.000005    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.91(9) 21.41(18) 24.48(7)       
      97.5(5)  93.0(5)   97.6(7)  
      V = 5605(60) 
   UB - matrix:
       0.001636    0.000894   -0.000139   (  0.000011    0.000013    0.000002 )
       0.001585   -0.000751   -0.000044   (  0.000011    0.000014    0.000002 )
      -0.000454   -0.000256   -0.001028   (  0.000009    0.000012    0.000002 )
   M - matrix:
       0.000005    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 121 (total:121,skipped:0) (33.88%)
    unit cell:
      10.93(10) 21.40(19) 24.43(6)       
      97.5(5)   92.9(5)   97.6(7)  
      V = 5601(70) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:32 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 427 peaks in the peak location table
427 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 14:42:32 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749752!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 299(sub) 299(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.08209
Make unit cell: 0.08040
Primitive unit cell refinement
UB fit with 36 obs out of 299 (total:299,skipped:0) (12.04%)
   UB - matrix:
       0.001659    0.000910   -0.000136   (  0.000009    0.000010    0.000001 )
       0.001615   -0.000711   -0.000046   (  0.000011    0.000012    0.000001 )
      -0.000467   -0.000269   -0.001027   (  0.000009    0.000009    0.000001 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.80(8) 21.70(16) 24.52(5)       
      98.1(4)  92.8(4)   99.5(6)  
      V = 5598(50) 
   UB - matrix:
       0.001636    0.000889   -0.000137   (  0.000010    0.000011    0.000001 )
       0.001595   -0.000731   -0.000047   (  0.000010    0.000012    0.000001 )
      -0.000487   -0.000291   -0.001027   (  0.000006    0.000007    0.000001 )
   M - matrix:
       0.000005    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 299 (total:299,skipped:0) (12.71%)
    unit cell:
      10.89(9) 21.68(17) 24.60(4)       
      99.3(3)  93.3(3)   98.2(6)  
      V = 5656(60) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749752!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
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 21(sub) 35(all), aP(44, 0)   11.26   12.03   12.26 100.16 114.21 111.79 pr:   1295.12, r:    1295.12
UM TTTSOLUTION  2:   2 15(sub) 17(all), aP(31, 0)    4.43    5.83    6.71  71.06  83.56  81.02 pr:    161.67, r:     161.67
Peak table: 127(sub) 127(all)
Best cell:    21 indexed, Niggli aP(44, 0):    11.26    12.03    12.26   100.16   114.21   111.79 prim:   1295.12, red:    1295.12
UM TTTSOLUTION  1:   3 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:   4 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:   5 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTTSOLUTION  1:   6 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:   7 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:   8 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTTSOLUTION  1:   9 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:  10 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  11 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
UM TTTSOLUTION  4:  12 26(sub) 39(all), aP(31, 0)    9.29   11.65   20.45  88.21  88.37  68.27 pr:   2055.82, r:    2055.82
UM TTTSOLUTION  5:  13 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTTSOLUTION  1:  14 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:  15 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  16 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
UM TTTSOLUTION  4:  17 26(sub) 39(all), aP(31, 0)    9.29   11.65   20.45  88.21  88.37  68.27 pr:   2055.82, r:    2055.82
UM TTTSOLUTION  5:  18 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:  20 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  21 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
UM TTTSOLUTION  4:  22 26(sub) 39(all), aP(31, 0)    9.29   11.65   20.45  88.21  88.37  68.27 pr:   2055.82, r:    2055.82
UM TTTSOLUTION  5:  23 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTTSOLUTION  1:  24 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:  25 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  26 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
UM TTTSOLUTION  4:  27 26(sub) 39(all), aP(31, 0)    9.29   11.65   20.45  88.21  88.37  68.27 pr:   2055.82, r:    2055.82
UM TTTSOLUTION  5:  28 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  2:  30 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  31 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
UM TTTSOLUTION  4:  32 26(sub) 39(all), aP(31, 0)    9.29   11.65   20.45  88.21  88.37  68.27 pr:   2055.82, r:    2055.82
UM TTTSOLUTION  5:  33 29(sub) 38(all), aP(31, 0)   10.06   18.95   21.73  67.83  81.02  88.47 pr:   3788.36, r:    3788.36
Peak table: 127(sub) 127(all)
Best cell:    37 indexed, Niggli aP(44, 0):     6.52     7.51    18.87    90.31    94.72    92.34 prim:    920.65, red:     920.65
UM TTTSOLUTION  1:  34 29(sub) 46(all), aP(31, 0)    6.50    8.26   10.78  89.32  75.26  81.67 pr:    553.76, r:     553.76
UM TTTSOLUTION  2:  35 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  36 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  4:  37 31(sub) 44(all), aP(31, 0)    9.95   11.16   13.92  72.22  87.04  68.63 pr:   1368.02, r:    1368.02
UM TTTSOLUTION  5:  38 27(sub) 42(all), aP(31, 0)    3.73    7.59    9.53  85.64  87.96  83.23 pr:    267.34, r:     267.34
UM TTTSOLUTION  6:  39 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
UM TTTSOLUTION  7:  40 26(sub) 39(all), aP(31, 0)    9.29   11.65   20.45  88.21  88.37  68.27 pr:   2055.82, r:    2055.82
Peak table: 127(sub) 127(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.50     8.26    10.78    89.32    75.26    81.67 prim:    553.76, red:     553.76
UM TTTSOLUTION  1:  41 29(sub) 46(all), aP(31, 0)    6.50    8.26   10.78  89.32  75.26  81.67 pr:    553.76, r:     553.76
UM TTTSOLUTION  2:  42 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  43 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  4:  44 31(sub) 44(all), aP(31, 0)    9.95   11.16   13.92  72.22  87.04  68.63 pr:   1368.02, r:    1368.02
UM TTTSOLUTION  5:  45 27(sub) 43(all), aP(44, 0)    4.86    5.12    9.47  91.80  92.92  97.33 pr:    233.07, r:     233.07
UM TTTSOLUTION  6:  46 27(sub) 42(all), aP(31, 0)    3.73    7.59    9.53  85.64  87.96  83.23 pr:    267.34, r:     267.34
UM TTTSOLUTION  7:  47 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
Peak table: 127(sub) 127(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.50     8.26    10.78    89.32    75.26    81.67 prim:    553.76, red:     553.76
UM TTTSOLUTION  1:  48 29(sub) 46(all), aP(31, 0)    6.50    8.26   10.78  89.32  75.26  81.67 pr:    553.76, r:     553.76
UM TTTSOLUTION  2:  49 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  50 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  4:  51 31(sub) 44(all), aP(31, 0)    9.95   11.16   13.92  72.22  87.04  68.63 pr:   1368.02, r:    1368.02
UM TTTSOLUTION  5:  52 27(sub) 43(all), aP(44, 0)    4.86    5.12    9.47  91.80  92.92  97.33 pr:    233.07, r:     233.07
UM TTTSOLUTION  6:  53 27(sub) 42(all), aP(31, 0)    3.73    7.59    9.53  85.64  87.96  83.23 pr:    267.34, r:     267.34
UM TTTSOLUTION  7:  54 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
Peak table: 127(sub) 127(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.50     8.26    10.78    89.32    75.26    81.67 prim:    553.76, red:     553.76
UM TTTSOLUTION  1:  55 29(sub) 46(all), aP(31, 0)    6.50    8.26   10.78  89.32  75.26  81.67 pr:    553.76, r:     553.76
UM TTTSOLUTION  2:  56 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  57 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  4:  58 31(sub) 44(all), aP(31, 0)    9.95   11.16   13.92  72.22  87.04  68.63 pr:   1368.02, r:    1368.02
UM TTTSOLUTION  5:  59 27(sub) 43(all), aP(44, 0)    4.86    5.12    9.47  91.80  92.92  97.33 pr:    233.07, r:     233.07
UM TTTSOLUTION  6:  60 27(sub) 42(all), aP(31, 0)    3.73    7.59    9.53  85.64  87.96  83.23 pr:    267.34, r:     267.34
UM TTTSOLUTION  7:  61 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
Peak table: 127(sub) 127(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.50     8.26    10.78    89.32    75.26    81.67 prim:    553.76, red:     553.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 29(sub) 46(all), aP(31, 0)    6.50    8.26   10.78  89.32  75.26  81.67 pr:    553.76, r:     553.76
UM TTTSOLUTION  2:  63 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  64 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  4:  65 31(sub) 44(all), aP(31, 0)    9.95   11.16   13.92  72.22  87.04  68.63 pr:   1368.02, r:    1368.02
UM TTTSOLUTION  5:  66 27(sub) 43(all), aP(44, 0)    4.86    5.12    9.47  91.80  92.92  97.33 pr:    233.07, r:     233.07
UM TTTSOLUTION  6:  67 27(sub) 42(all), aP(31, 0)    3.73    7.59    9.53  85.64  87.96  83.23 pr:    267.34, r:     267.34
UM TTTSOLUTION  7:  68 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
Peak table: 127(sub) 127(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.50     8.26    10.78    89.32    75.26    81.67 prim:    553.76, red:     553.76
UM TTTSOLUTION  1:  69 29(sub) 46(all), aP(31, 0)    6.50    8.26   10.78  89.32  75.26  81.67 pr:    553.76, r:     553.76
UM TTTSOLUTION  2:  70 31(sub) 48(all), aP(31, 0)    9.80   15.05   18.84  86.60  87.01  77.16 pr:   2700.09, r:    2700.09
UM TTTSOLUTION  3:  71 37(sub) 47(all), aP(44, 0)    6.52    7.51   18.87  90.31  94.72  92.34 pr:    920.65, r:     920.65
UM TTTSOLUTION  4:  72 31(sub) 44(all), aP(31, 0)    9.95   11.16   13.92  72.22  87.04  68.63 pr:   1368.02, r:    1368.02
UM TTTSOLUTION  5:  73 27(sub) 43(all), aP(44, 0)    4.86    5.12    9.47  91.80  92.92  97.33 pr:    233.07, r:     233.07
UM TTTSOLUTION  6:  74 27(sub) 42(all), aP(31, 0)    3.73    7.59    9.53  85.64  87.96  83.23 pr:    267.34, r:     267.34
UM TTTSOLUTION  7:  75 33(sub) 42(all), aP(44, 0)    6.54    7.68    9.42  90.83  94.92  94.63 pr:    469.45, r:     469.45
Peak table: 127(sub) 127(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.50     8.26    10.78    89.32    75.26    81.67 prim:    553.76, red:     553.76
Make subset: 0.00001
Make T-vectors: 0.01801
Make unit cell: 0.14596
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 25 obs out of 127 (total:127,skipped:0) (19.69%)
   UB - matrix:
       0.001171   -0.002983   -0.000582   (  0.000010    0.000011    0.000001 )
       0.002588    0.000725   -0.002014   (  0.000010    0.000012    0.000001 )
       0.002868   -0.000070    0.001188   (  0.000006    0.000007    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000014   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(6)  7.1(2) 10.45(16)       
      71(2)    75(1)   89(2)     
      V = 443(16) 
UB fit with 25 obs out of 127 (total:127,skipped:0) (19.69%)
   UB - matrix:
       0.001165   -0.003089   -0.000562   (  0.000013    0.000124    0.000023 )
       0.002472    0.002118   -0.002277   (  0.000012    0.000112    0.000021 )
       0.002881   -0.000192    0.001211   (  0.000010    0.000100    0.000019 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000014   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(6)  7.1(2) 10.45(16)       
      71(2)    75(1)   89(2)     
      V = 443(16) 
UB fit with 46 obs out of 127 (total:127,skipped:0) (36.22%)
   UB - matrix:
       0.001156   -0.002895   -0.000592   (  0.000005    0.000055    0.000006 )
       0.002471    0.002184   -0.002289   (  0.000004    0.000038    0.000004 )
       0.002887   -0.000204    0.001219   (  0.000005    0.000056    0.000006 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(3)  7.42(11) 10.47(8)       
      69(1)    75.6(5)   90.2(9)  
      V = 459(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 25 obs out of 127 (total:127,skipped:0) (19.69%)
   UB - matrix:
       0.001165   -0.003089   -0.000562   (  0.000013    0.000124    0.000023 )
       0.002472    0.002118   -0.002277   (  0.000012    0.000112    0.000021 )
       0.002881   -0.000192    0.001211   (  0.000010    0.000100    0.000019 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000014   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(6)  7.1(2) 10.45(16)       
      71(2)    75(1)   89(2)     
      V = 443(16) 
   UB - matrix:
       0.001156   -0.002895   -0.000592   (  0.000005    0.000055    0.000006 )
       0.002471    0.002184   -0.002289   (  0.000004    0.000038    0.000004 )
       0.002887   -0.000204    0.001219   (  0.000005    0.000056    0.000006 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 45 obs out of 127 (total:127,skipped:0) (35.43%)
    unit cell:
       6.56(3)  7.42(11) 10.47(8)       
      69(1)    75.6(5)   90.2(9)  
      V = 459(7) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:33 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:33 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 465 peaks in the peak location table
465 peak locations are merged to 134 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 134 unindexed peaks to the CrysAlis peak table (134 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:33 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749753!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 293(sub) 293(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08103
Make unit cell: 0.04535
Primitive unit cell refinement
UB fit with 26 obs out of 293 (total:293,skipped:0) (8.87%)
   UB - matrix:
       0.001165   -0.002908   -0.000583   (  0.000006    0.000065    0.000007 )
       0.002469    0.002185   -0.002283   (  0.000002    0.000026    0.000003 )
       0.002886   -0.000177    0.001226   (  0.000001    0.000016    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(14)  7.40(12) 10.46(5)       
      69.5(9)    75.9(3)   90.5(5)  
      V = 458(8) 
   No constraint
   UB - matrix:
      -0.000874   -0.003199    0.000291   (  0.000007    0.000062    0.000003 )
      -0.001328    0.001044    0.001142   (  0.000003    0.000024    0.000001 )
      -0.003499    0.000436   -0.000613   (  0.000002    0.000015    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000874   -0.003199    0.000291   (  0.000007    0.000062    0.000003 )
      -0.001328    0.001044    0.001142   (  0.000003    0.000024    0.000001 )
      -0.003499    0.000436   -0.000613   (  0.000002    0.000015    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 293 (total:293,skipped:0) (8.87%)
    unit cell:
       6.549(14)  7.40(12) 18.95(6)       
      89.9(5)    94.2(2)   89.5(5)  
      V = 916(16) 
    unit cell:
       6.276(3)  8.0(2)  18.217(7)       
      90.0      94.37(5) 90.0      
      V = 916(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 1726749753!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:   2 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:   3 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:   4 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:   5 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:   6 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTTSOLUTION  1:   7 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:   8 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:   9 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:  10 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:  11 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:  12 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTTSOLUTION  1:  13 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:  14 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:  15 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:  16 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:  17 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:  18 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTTSOLUTION  1:  19 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:  20 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:  21 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:  22 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:  23 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:  24 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:  26 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:  27 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:  28 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:  29 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:  30 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTTSOLUTION  1:  31 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:  32 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:  33 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:  34 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:  35 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:  36 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:  38 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  3:  39 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  4:  40 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  5:  41 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
UM TTTSOLUTION  6:  42 27(sub) 38(all), aP(31, 0)    9.87   10.50   13.00  77.05  81.41  73.55 pr:   1254.28, r:    1254.28
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTTSOLUTION  1:  43 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  2:  44 35(sub) 47(all), aP(44, 0)    4.84    5.06    9.48  91.72  93.22  96.58 pr:    230.05, r:     230.05
UM TTTSOLUTION  3:  45 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  4:  46 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
UM TTTSOLUTION  5:  47 26(sub) 40(all), aP(44, 0)    4.89    7.50    9.86 105.75  91.22  95.18 pr:    346.36, r:     346.36
UM TTTSOLUTION  6:  48 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
UM TTTSOLUTION  7:  49 27(sub) 38(all), aP(44, 0)    7.43    9.89   11.62 101.84  97.13 101.30 pr:    807.44, r:     807.44
Peak table: 134(sub) 134(all)
Best cell:    37 indexed, Niggli mI(39, 2):    13.12     7.31    19.60    89.79   105.54    89.75 prim:    905.64, red:    1811.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 39(sub) 56(all), aP(31, 0)    9.81   10.55   14.53  71.98  72.39  83.73 pr:   1363.45, r:    1363.45
UM TTTSOLUTION  2:  51 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  3:  52 36(sub) 46(all), mC(14, 2)    6.57    7.37    9.45  90.21  94.09  89.36 pr:    228.27, r:     456.54
UM TTTSOLUTION  4:  53 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  5:  54 37(sub) 46(all), mP(33, 1)    6.55    7.44    9.44  90.52  94.30  90.75 pr:    458.60, r:     458.60
UM TTTSOLUTION  6:  55 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
UM TTTSOLUTION  7:  56 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
Peak table: 134(sub) 134(all)
Best cell:    39 indexed, Niggli aP(31, 0):     9.81    10.55    14.53    71.98    72.39    83.73 prim:   1363.45, red:    1363.45
UM TTTSOLUTION  1:  57 39(sub) 56(all), aP(31, 0)    9.81   10.55   14.53  71.98  72.39  83.73 pr:   1363.45, r:    1363.45
UM TTTSOLUTION  2:  58 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  3:  59 36(sub) 46(all), mC(14, 2)    6.57    7.37    9.45  90.21  94.09  89.36 pr:    228.27, r:     456.54
UM TTTSOLUTION  4:  60 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  5:  61 37(sub) 46(all), mP(33, 1)    6.55    7.44    9.44  90.52  94.30  90.75 pr:    458.60, r:     458.60
UM TTTSOLUTION  6:  62 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
UM TTTSOLUTION  7:  63 30(sub) 38(all), aP(31, 0)    2.96    4.36    9.63  85.89  86.00  86.34 pr:    123.28, r:     123.28
Peak table: 134(sub) 134(all)
Best cell:    39 indexed, Niggli aP(31, 0):     9.81    10.55    14.53    71.98    72.39    83.73 prim:   1363.45, red:    1363.45
UM TTTSOLUTION  1:  64 45(sub) 55(all), aP(31, 0)    9.90   10.47   14.60  71.73  73.33  84.34 pr:   1375.80, r:    1375.80
UM TTTSOLUTION  2:  65 38(sub) 51(all), mI(41, 2)    6.57    7.35   18.89  89.70  94.07  89.77 pr:    454.99, r:     909.98
UM TTTSOLUTION  3:  66 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  4:  67 36(sub) 46(all), mC(14, 2)    6.57    7.37    9.45  90.21  94.09  89.36 pr:    228.27, r:     456.54
UM TTTSOLUTION  5:  68 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  6:  69 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
Peak table: 134(sub) 134(all)
Best cell:    45 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.73    73.33    84.34 prim:   1375.80, red:    1375.80
UM TTTSOLUTION  1:  70 45(sub) 55(all), aP(31, 0)    9.90   10.47   14.60  71.73  73.33  84.34 pr:   1375.80, r:    1375.80
UM TTTSOLUTION  2:  71 38(sub) 51(all), mI(41, 2)    6.57    7.35   18.89  89.70  94.07  89.77 pr:    454.99, r:     909.98
UM TTTSOLUTION  3:  72 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  4:  73 36(sub) 46(all), mC(14, 2)    6.57    7.37    9.45  90.21  94.09  89.36 pr:    228.27, r:     456.54
UM TTTSOLUTION  5:  74 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  6:  75 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
Peak table: 134(sub) 134(all)
Best cell:    45 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.73    73.33    84.34 prim:   1375.80, red:    1375.80
UM TTTSOLUTION  1:  76 45(sub) 55(all), aP(31, 0)    9.90   10.47   14.60  71.73  73.33  84.34 pr:   1375.80, r:    1375.80
UM TTTSOLUTION  2:  77 38(sub) 51(all), mI(41, 2)    6.57    7.35   18.89  89.70  94.07  89.77 pr:    454.99, r:     909.98
UM TTTSOLUTION  3:  78 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  4:  79 32(sub) 49(all), aP(44, 0)    9.96   14.62   33.73  98.40  91.29 105.92 pr:   4660.26, r:    4660.26
UM TTTSOLUTION  5:  80 36(sub) 46(all), mC(14, 2)    6.57    7.37    9.45  90.21  94.09  89.36 pr:    228.27, r:     456.54
UM TTTSOLUTION  6:  81 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  7:  82 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
Peak table: 134(sub) 134(all)
Best cell:    45 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.73    73.33    84.34 prim:   1375.80, red:    1375.80
UM TTTSOLUTION  1:  83 45(sub) 55(all), aP(31, 0)    9.90   10.47   14.60  71.73  73.33  84.34 pr:   1375.80, r:    1375.80
UM TTTSOLUTION  2:  84 38(sub) 51(all), mI(41, 2)    6.57    7.35   18.89  89.70  94.07  89.77 pr:    454.99, r:     909.98
UM TTTSOLUTION  3:  85 37(sub) 50(all), mI(39, 2)   13.12    7.31   19.60  89.79 105.54  89.75 pr:    905.64, r:    1811.27
UM TTTSOLUTION  4:  86 32(sub) 49(all), aP(44, 0)    9.96   14.62   33.73  98.40  91.29 105.92 pr:   4660.26, r:    4660.26
UM TTTSOLUTION  5:  87 36(sub) 46(all), mC(14, 2)    6.57    7.37    9.45  90.21  94.09  89.36 pr:    228.27, r:     456.54
UM TTTSOLUTION  6:  88 34(sub) 46(all), mI(25, 2)   13.12   21.90   19.56  89.58 105.50  90.37 pr:   2707.01, r:    5414.01
UM TTTSOLUTION  7:  89 32(sub) 43(all), aP(44, 0)    4.95   10.45   13.85 107.64  92.26  95.25 pr:    678.65, r:     678.65
Peak table: 134(sub) 134(all)
Best cell:    45 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.73    73.33    84.34 prim:   1375.80, red:    1375.80
Make subset: 0.00001
Make T-vectors: 0.01035
Make unit cell: 0.15841
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 55 obs out of 134 (total:134,skipped:0) (41.04%)
   UB - matrix:
       0.002322    0.001175   -0.000583   (  0.000007    0.000062    0.000003 )
      -0.000630    0.000738    0.001550   (  0.000003    0.000024    0.000001 )
       0.001103   -0.002110    0.000891   (  0.000002    0.000015    0.000001 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(10) 10.46(8) 14.57(10)       
      71.5(7)   73.0(7)  84.6(7)   
      V = 1372(20) 
UB fit with 55 obs out of 134 (total:134,skipped:0) (41.04%)
   UB - matrix:
       0.002329    0.001174   -0.000585   (  0.000028    0.000010    0.000013 )
      -0.000639    0.000733    0.001556   (  0.000023    0.000008    0.000011 )
       0.001073   -0.002119    0.000903   (  0.000033    0.000012    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(10) 10.46(8) 14.57(10)       
      71.5(7)   73.0(7)  84.6(7)   
      V = 1372(20) 
UB fit with 55 obs out of 134 (total:134,skipped:0) (41.04%)
   UB - matrix:
       0.002329    0.001174   -0.000585   (  0.000028    0.000010    0.000013 )
      -0.000639    0.000733    0.001556   (  0.000023    0.000008    0.000011 )
       0.001073   -0.002119    0.000903   (  0.000033    0.000012    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(10) 10.46(8) 14.57(10)       
      71.5(7)   73.0(7)  84.6(7)   
      V = 1372(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 55 obs out of 134 (total:134,skipped:0) (41.04%)
   UB - matrix:
       0.002329    0.001174   -0.000585   (  0.000028    0.000010    0.000013 )
      -0.000639    0.000733    0.001556   (  0.000023    0.000008    0.000011 )
       0.001073   -0.002119    0.000903   (  0.000033    0.000012    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(10) 10.46(8) 14.57(10)       
      71.5(7)   73.0(7)  84.6(7)   
      V = 1372(20) 
   UB - matrix:
       0.002329    0.001174   -0.000585   (  0.000028    0.000010    0.000013 )
      -0.000639    0.000733    0.001556   (  0.000023    0.000008    0.000011 )
       0.001073   -0.002119    0.000903   (  0.000033    0.000012    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 134 (total:134,skipped:0) (41.04%)
    unit cell:
       9.93(10) 10.46(8) 14.57(10)       
      71.5(7)   73.0(7)  84.6(7)   
      V = 1372(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:33 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:33 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 481 peaks in the peak location table
481 peak locations are merged to 137 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 137 unindexed peaks to the CrysAlis peak table (137 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:33 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
293 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 1726749753!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 293(sub) 293(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 293(sub) 293(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09110
Make unit cell: 0.05371
Primitive unit cell refinement
UB fit with 36 obs out of 293 (total:293,skipped:0) (12.29%)
   UB - matrix:
       0.002311    0.001164   -0.000576   (  0.000030    0.000010    0.000015 )
      -0.000639    0.000726    0.001558   (  0.000026    0.000009    0.000013 )
       0.001084   -0.002116    0.000892   (  0.000039    0.000013    0.000019 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.97(11) 10.49(10) 14.59(11)       
      71.6(8)   73.1(8)   84.2(8)   
      V = 1385(20) 
   UB - matrix:
       0.002339    0.001169   -0.000590   (  0.000037    0.000013    0.000018 )
      -0.000648    0.000722    0.001563   (  0.000022    0.000008    0.000011 )
       0.001081   -0.002121    0.000895   (  0.000033    0.000012    0.000016 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 293 (total:293,skipped:0) (12.29%)
    unit cell:
       9.90(12) 10.48(9) 14.57(9)       
      71.4(7)   72.6(8)  84.3(8)  
      V = 1367(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 1726749754!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 23(all), aP(44, 0)    6.27    7.19   12.08 102.39  90.61  97.14 pr:    527.33, r:     527.33
UM TTTSOLUTION  2:   2 15(sub) 23(all), aP(44, 0)    6.27   15.68   16.31  95.41  96.84  91.81 pr:   1585.06, r:    1585.06
UM TTTSOLUTION  3:   3 15(sub) 22(all), aP(31, 0)   16.84   17.03   19.47  73.69  68.09  89.06 pr:   4945.53, r:    4945.53
UM TTTSOLUTION  4:   4 13(sub) 20(all), aP(31, 0)    4.77    5.30    6.19  81.29  72.46  78.61 pr:    145.60, r:     145.60
UM TTTSOLUTION  5:   5 14(sub) 19(all), aP(44, 0)    9.19   14.02   17.01 103.59  93.53  94.85 pr:   2115.63, r:    2115.63
UM TTTSOLUTION  6:   6 15(sub) 17(all), aP(44, 0)    4.11    4.65    6.19 104.35 101.02 104.74 pr:    106.63, r:     106.63
UM TTTSOLUTION  7:   7 13(sub) 16(all), aP(44, 0)    7.45    8.46   12.40 101.38  93.17 109.27 pr:    716.91, r:     716.91
Peak table: 137(sub) 137(all)
Best cell:    11 indexed, Niggli aP(44, 0):     6.27     7.19    12.08   102.39    90.61    97.14 prim:    527.33, red:     527.33
UM TTTSOLUTION  1:   8 11(sub) 23(all), aP(44, 0)    6.27    7.19   12.08 102.39  90.61  97.14 pr:    527.33, r:     527.33
UM TTTSOLUTION  2:   9 15(sub) 24(all), aP(31, 0)    6.45    9.06   19.50  79.56  81.22  72.07 pr:   1060.41, r:    1060.41
UM TTTSOLUTION  3:  10 15(sub) 23(all), aP(44, 0)    6.27   15.68   16.31  95.41  96.84  91.81 pr:   1585.06, r:    1585.06
UM TTTSOLUTION  4:  11 15(sub) 22(all), aP(31, 0)   16.84   17.03   19.47  73.69  68.09  89.06 pr:   4945.53, r:    4945.53
UM TTTSOLUTION  5:  12 13(sub) 20(all), aP(31, 0)    4.77    5.30    6.19  81.29  72.46  78.61 pr:    145.60, r:     145.60
UM TTTSOLUTION  6:  13 14(sub) 19(all), aP(44, 0)    9.19   14.02   17.01 103.59  93.53  94.85 pr:   2115.63, r:    2115.63
UM TTTSOLUTION  7:  14 12(sub) 18(all), aP(31, 0)    6.53    7.41    8.52  68.93  69.73  89.23 pr:    358.00, r:     358.00
Peak table: 137(sub) 137(all)
Best cell:    11 indexed, Niggli aP(44, 0):     6.27     7.19    12.08   102.39    90.61    97.14 prim:    527.33, red:     527.33
UM TTTSOLUTION  1:  15 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  16 32(sub) 42(all), aP(31, 0)   10.50   20.51   21.66  62.29  77.16  82.50 pr:   4025.37, r:    4025.37
UM TTTSOLUTION  3:  17 29(sub) 40(all), aP(44, 0)    7.69   17.71   20.51 112.53  91.32  99.73 pr:   2530.45, r:    2530.45
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTTSOLUTION  1:  18 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  19 32(sub) 42(all), aP(31, 0)   10.50   20.51   21.66  62.29  77.16  82.50 pr:   4025.37, r:    4025.37
UM TTTSOLUTION  3:  20 29(sub) 40(all), aP(44, 0)    7.69   17.71   20.51 112.53  91.32  99.73 pr:   2530.45, r:    2530.45
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTTSOLUTION  1:  21 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  22 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  23 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  24 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  5:  25 32(sub) 42(all), aP(31, 0)   10.50   20.51   21.66  62.29  77.16  82.50 pr:   4025.37, r:    4025.37
UM TTTSOLUTION  6:  26 29(sub) 42(all), aP(44, 0)   15.04   19.57   21.84 115.38  99.52 102.71 pr:   5414.23, r:    5414.23
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTTSOLUTION  1:  27 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  28 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  29 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  30 39(sub) 49(all), aP(44, 0)    4.88    5.08    9.44  92.40  93.51  97.95 pr:    230.87, r:     230.87
UM TTTSOLUTION  5:  31 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  32 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  33 27(sub) 42(all), aP(44, 0)    5.92   10.35   11.54 112.69  91.96  97.62 pr:    643.79, r:     643.79
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  35 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  36 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  37 39(sub) 49(all), aP(44, 0)    4.88    5.08    9.44  92.40  93.51  97.95 pr:    230.87, r:     230.87
UM TTTSOLUTION  5:  38 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  39 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  40 27(sub) 42(all), aP(44, 0)    5.92   10.35   11.54 112.69  91.96  97.62 pr:    643.79, r:     643.79
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTTSOLUTION  1:  41 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  42 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  43 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  44 39(sub) 49(all), aP(44, 0)    4.88    5.08    9.44  92.40  93.51  97.95 pr:    230.87, r:     230.87
UM TTTSOLUTION  5:  45 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  46 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  47 27(sub) 42(all), aP(44, 0)    5.92   10.35   11.54 112.69  91.96  97.62 pr:    643.79, r:     643.79
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  49 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  50 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  51 39(sub) 49(all), aP(44, 0)    4.88    5.08    9.44  92.40  93.51  97.95 pr:    230.87, r:     230.87
UM TTTSOLUTION  5:  52 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  53 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  54 27(sub) 42(all), aP(44, 0)    5.92   10.35   11.54 112.69  91.96  97.62 pr:    643.79, r:     643.79
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTTSOLUTION  1:  55 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  56 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  57 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  58 39(sub) 49(all), aP(44, 0)    4.88    5.08    9.44  92.40  93.51  97.95 pr:    230.87, r:     230.87
UM TTTSOLUTION  5:  59 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  60 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  61 27(sub) 42(all), aP(44, 0)    5.92   10.35   11.54 112.69  91.96  97.62 pr:    643.79, r:     643.79
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  63 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  64 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  65 39(sub) 48(all), mC(14, 2)    6.56    7.42    9.46  89.86  94.08  89.80 pr:    229.63, r:     459.26
UM TTTSOLUTION  5:  66 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  67 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  68 38(sub) 48(all), aP(31, 0)    9.93   19.62   19.71  73.01  88.86  82.06 pr:   3639.11, r:    3639.11
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
UM TTTSOLUTION  1:  69 37(sub) 52(all), mC(27, 2)   19.67    7.43   20.40  89.97 113.00  89.53 pr:   1372.76, r:    2745.53
UM TTTSOLUTION  2:  70 32(sub) 50(all), mC(37, 2)   37.90    7.26   13.16  89.23  95.81  89.47 pr:   1800.57, r:    3601.13
UM TTTSOLUTION  3:  71 39(sub) 49(all), mI(41, 2)    6.55    7.46   37.79  89.90  94.23  89.17 pr:    920.14, r:    1840.28
UM TTTSOLUTION  4:  72 39(sub) 48(all), mC(14, 2)    6.56    7.42    9.46  89.86  94.08  89.80 pr:    229.63, r:     459.26
UM TTTSOLUTION  5:  73 39(sub) 48(all), mP(33, 1)    6.55    7.51    9.44  90.11  94.21  90.72 pr:    463.14, r:     463.14
UM TTTSOLUTION  6:  74 39(sub) 48(all), aP(31, 0)    9.88   15.07   19.75  72.88  88.93  77.97 pr:   2745.08, r:    2745.08
UM TTTSOLUTION  7:  75 38(sub) 48(all), aP(31, 0)    9.93   19.62   19.71  73.01  88.86  82.06 pr:   3639.11, r:    3639.11
Peak table: 137(sub) 137(all)
Best cell:    37 indexed, Niggli mC(27, 2):    19.67     7.43    20.40    89.97   113.00    89.53 prim:   1372.76, red:    2745.53
Make subset: 0.00001
Make T-vectors: 0.00848
Make unit cell: 0.12341
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 47 obs out of 137 (total:137,skipped:0) (34.31%)
   UB - matrix:
       0.003015    0.000660   -0.000306   (  0.000037    0.000013    0.000018 )
      -0.001108    0.001264   -0.001146   (  0.000022    0.000008    0.000011 )
      -0.001710    0.002132    0.000616   (  0.000033    0.000012    0.000016 )
   M - matrix:
       0.000014   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.37(10) 10.50(6) 19.31(5)       
      80.8(3)   79.0(5)  69.5(9)  
      V = 1367(20) 
UB fit with 47 obs out of 137 (total:137,skipped:0) (34.31%)
   UB - matrix:
       0.003030    0.000672   -0.000295   (  0.000054    0.000004    0.000003 )
      -0.001102    0.001265   -0.001145   (  0.000030    0.000002    0.000002 )
      -0.001766    0.002129    0.000611   (  0.000028    0.000002    0.000001 )
   M - matrix:
       0.000014   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.37(10) 10.50(6) 19.31(5)       
      80.8(3)   79.0(5)  69.5(9)  
      V = 1367(20) 
UB fit with 47 obs out of 137 (total:137,skipped:0) (34.31%)
   UB - matrix:
       0.003030    0.000672   -0.000295   (  0.000054    0.000004    0.000003 )
      -0.001102    0.001265   -0.001145   (  0.000030    0.000002    0.000002 )
      -0.001766    0.002129    0.000611   (  0.000028    0.000002    0.000001 )
   M - matrix:
       0.000014   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.37(10) 10.50(6) 19.31(5)       
      80.8(3)   79.0(5)  69.5(9)  
      V = 1367(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 47 obs out of 137 (total:137,skipped:0) (34.31%)
   UB - matrix:
       0.003030    0.000672   -0.000295   (  0.000054    0.000004    0.000003 )
      -0.001102    0.001265   -0.001145   (  0.000030    0.000002    0.000002 )
      -0.001766    0.002129    0.000611   (  0.000028    0.000002    0.000001 )
   M - matrix:
       0.000014   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.37(10) 10.50(6) 19.31(5)       
      80.8(3)   79.0(5)  69.5(9)  
      V = 1367(20) 
   No constraint
   UB - matrix:
       0.000189   -0.003210   -0.000295   (  0.000003    0.000047    0.000003 )
       0.000060    0.001050   -0.001145   (  0.000002    0.000027    0.000001 )
       0.001370    0.000378    0.000611   (  0.000002    0.000026    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000189   -0.003210   -0.000295   (  0.000003    0.000047    0.000003 )
       0.000060    0.001050   -0.001145   (  0.000002    0.000027    0.000001 )
       0.001370    0.000378    0.000611   (  0.000002    0.000026    0.000001 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 137 (total:137,skipped:0) (37.96%)
    unit cell:
      19.66(5)   7.39(9) 20.45(8)       
      89.8(5)  112.8(3)  89.8(5)  
      V = 2739(30) 
    unit cell:
      19.65(4)   7.4(4) 20.41(3)       
      90.0     112.7(2) 90.0     
      V = 2739(140) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:34 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: 488 peaks in the peak location table
488 peak locations are merged to 138 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 138 unindexed peaks to the CrysAlis peak table (138 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
291 peak differences on 60 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749754!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.08324
Make unit cell: 0.06026
Primitive unit cell refinement
UB fit with 25 obs out of 291 (total:291,skipped:0) (8.59%)
   UB - matrix:
       0.003030    0.000672   -0.000295   (  0.000003    0.000047    0.000003 )
      -0.001102    0.001265   -0.001145   (  0.000002    0.000027    0.000001 )
      -0.001766    0.002129    0.000611   (  0.000002    0.000026    0.000001 )
   M - matrix:
       0.000013   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.44(15) 10.53(8) 19.37(5)       
      80.7(4)   78.7(6)  69(1)    
      V = 1380(30) 
   No constraint
   UB - matrix:
       0.000192   -0.003196   -0.000291   (  0.000003    0.000074    0.000004 )
       0.000063    0.001038   -0.001141   (  0.000002    0.000035    0.000002 )
       0.001372    0.000443    0.000612   (  0.000001    0.000032    0.000002 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000192   -0.003196   -0.000291   (  0.000003    0.000074    0.000004 )
       0.000063    0.001038   -0.001141   (  0.000002    0.000035    0.000002 )
       0.001372    0.000443    0.000612   (  0.000001    0.000032    0.000002 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 291 (total:291,skipped:0) (9.62%)
    unit cell:
      19.63(7)   7.41(14) 20.51(10)       
      89.9(8)  112.8(4)   90.7(7)   
      V = 2748(50) 
    unit cell:
      18.656(16)   8.2(3)  19.548(12)       
      90.0       112.90(8) 90.0       
      V = 2748(90) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749754!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 30(sub) 49(all), aP(44, 0)    3.28    7.51   10.16 111.41  93.23  91.13 pr:    232.69, r:     232.69
UM TTTSOLUTION  2:   2 30(sub) 41(all), aP(31, 0)    3.28   10.17   21.06  84.89  87.65  86.60 pr:    697.69, r:     697.69
Peak table: 138(sub) 138(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.28     7.51    10.16   111.41    93.23    91.13 prim:    232.69, red:     232.69
UM TTTSOLUTION  1:   3 30(sub) 49(all), aP(44, 0)    3.28    7.51   10.16 111.41  93.23  91.13 pr:    232.69, r:     232.69
UM TTTSOLUTION  2:   4 22(sub) 43(all), aP(31, 0)   11.18   15.96   18.99  70.06  85.04  79.36 pr:   3130.77, r:    3130.77
UM TTTSOLUTION  3:   5 30(sub) 41(all), aP(31, 0)    3.28   10.17   21.06  84.89  87.65  86.60 pr:    697.69, r:     697.69
Peak table: 138(sub) 138(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.28     7.51    10.16   111.41    93.23    91.13 prim:    232.69, red:     232.69
UM TTTSOLUTION  1:   6 30(sub) 49(all), aP(44, 0)    3.28    7.51   10.16 111.41  93.23  91.13 pr:    232.69, r:     232.69
UM TTTSOLUTION  2:   7 29(sub) 51(all), aP(31, 0)    9.96   11.13   13.94  72.27  86.84  69.00 pr:   1371.80, r:    1371.80
UM TTTSOLUTION  3:   8 33(sub) 49(all), mP(33, 1)    6.55    7.36    9.45  89.82  94.09  90.14 pr:    454.51, r:     454.51
UM TTTSOLUTION  4:   9 40(sub) 47(all), aP(31, 0)    6.51    7.97   18.85  86.35  84.83  84.92 pr:    969.10, r:     969.10
UM TTTSOLUTION  5:  10 31(sub) 42(all), aP(44, 0)    9.98   15.09   20.44 105.56 102.66 101.33 pr:   2782.78, r:    2782.78
UM TTTSOLUTION  6:  11 30(sub) 41(all), aP(31, 0)    3.28   10.17   21.06  84.89  87.65  86.60 pr:    697.69, r:     697.69
Peak table: 138(sub) 138(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.28     7.51    10.16   111.41    93.23    91.13 prim:    232.69, red:     232.69
UM TTTSOLUTION  1:  12 30(sub) 49(all), aP(44, 0)    3.28    7.51   10.16 111.41  93.23  91.13 pr:    232.69, r:     232.69
UM TTTSOLUTION  2:  13 29(sub) 51(all), aP(31, 0)    9.96   11.13   13.94  72.27  86.84  69.00 pr:   1371.80, r:    1371.80
UM TTTSOLUTION  3:  14 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  15 28(sub) 48(all), aP(31, 0)   15.99   21.64   22.18  85.05  69.64  79.27 pr:   7064.52, r:    7064.52
UM TTTSOLUTION  5:  16 40(sub) 47(all), aP(31, 0)    6.51    7.97   18.85  86.35  84.83  84.92 pr:    969.10, r:     969.10
UM TTTSOLUTION  6:  17 38(sub) 46(all), aP(44, 0)    9.99   17.42   20.74  98.35  96.85  98.61 pr:   3494.00, r:    3494.00
UM TTTSOLUTION  7:  18 31(sub) 44(all), aP(31, 0)    4.52   10.48   17.53  81.83  85.58  82.97 pr:    814.75, r:     814.75
Peak table: 138(sub) 138(all)
Best cell:    30 indexed, Niggli aP(44, 0):     3.28     7.51    10.16   111.41    93.23    91.13 prim:    232.69, red:     232.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  20 29(sub) 51(all), aP(31, 0)    9.96   11.13   13.94  72.27  86.84  69.00 pr:   1371.80, r:    1371.80
UM TTTSOLUTION  3:  21 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  22 30(sub) 49(all), aP(44, 0)    3.28    7.51   10.16 111.41  93.23  91.13 pr:    232.69, r:     232.69
UM TTTSOLUTION  5:  23 33(sub) 49(all), aP(31, 0)    5.14    9.76   37.87  85.39  86.40  81.92 pr:   1873.07, r:    1873.07
UM TTTSOLUTION  6:  24 28(sub) 48(all), aP(31, 0)   15.99   21.64   22.18  85.05  69.64  79.27 pr:   7064.52, r:    7064.52
UM TTTSOLUTION  7:  25 40(sub) 47(all), aP(31, 0)    6.51    7.97   18.85  86.35  84.83  84.92 pr:    969.10, r:     969.10
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTTSOLUTION  1:  26 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  27 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  3:  28 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  29 40(sub) 47(all), aP(31, 0)    6.51    7.97   18.85  86.35  84.83  84.92 pr:    969.10, r:     969.10
UM TTTSOLUTION  5:  30 32(sub) 46(all), aP(31, 0)    8.96   15.67   18.97  84.21  86.64  75.89 pr:   2566.74, r:    2566.74
UM TTTSOLUTION  6:  31 35(sub) 44(all), aP(44, 0)   17.06   30.62   35.48  98.98  96.59 104.14 pr:  17518.56, r:   17518.56
UM TTTSOLUTION  7:  32 36(sub) 41(all), aP(31, 0)    9.92   16.24   26.87  80.18  82.38  77.40 pr:   4144.43, r:    4144.43
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTTSOLUTION  1:  33 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  34 30(sub) 52(all), aP(44, 0)    9.77   10.83   13.79 105.68 103.94  90.19 pr:   1358.64, r:    1358.64
UM TTTSOLUTION  3:  35 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  4:  36 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  5:  37 29(sub) 49(all), aP(44, 0)    4.61    6.02   10.25  99.15 101.19  92.95 pr:    274.77, r:     274.77
UM TTTSOLUTION  6:  38 30(sub) 49(all), aP(31, 0)    7.65   10.42   10.52  70.19  69.46  75.66 pr:    731.50, r:     731.50
UM TTTSOLUTION  7:  39 40(sub) 47(all), aP(31, 0)    6.51    7.97   18.85  86.35  84.83  84.92 pr:    969.10, r:     969.10
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTTSOLUTION  1:  40 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  41 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  3:  42 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  43 29(sub) 49(all), aP(44, 0)    4.61    6.02   10.25  99.15 101.19  92.95 pr:    274.77, r:     274.77
UM TTTSOLUTION  5:  44 31(sub) 48(all), mI(27, 2)   11.13    7.38   16.65  90.17  92.48  89.92 pr:    683.03, r:    1366.06
UM TTTSOLUTION  6:  45 39(sub) 48(all), aP(44, 0)   10.24   13.63   17.85  98.14 101.58 104.63 pr:   2312.72, r:    2312.72
UM TTTSOLUTION  7:  46 34(sub) 47(all), mI(41, 2)    6.56    7.43   56.61  89.18  92.53  89.84 pr:   1379.33, r:    2758.66
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  48 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  3:  49 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  50 29(sub) 49(all), aP(44, 0)    4.61    6.02   10.25  99.15 101.19  92.95 pr:    274.77, r:     274.77
UM TTTSOLUTION  5:  51 38(sub) 49(all), aP(31, 0)    9.44    9.86   10.48  68.93  86.14  86.98 pr:    907.64, r:     907.64
UM TTTSOLUTION  6:  52 31(sub) 48(all), mI(27, 2)   11.13    7.38   16.65  90.17  92.48  89.92 pr:    683.03, r:    1366.06
UM TTTSOLUTION  7:  53 39(sub) 48(all), aP(44, 0)   10.24   13.63   17.85  98.14 101.58 104.63 pr:   2312.72, r:    2312.72
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTTSOLUTION  1:  54 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  55 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  3:  56 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  57 29(sub) 49(all), aP(44, 0)    4.61    6.02   10.25  99.15 101.19  92.95 pr:    274.77, r:     274.77
UM TTTSOLUTION  5:  58 38(sub) 49(all), aP(31, 0)    9.44    9.86   10.48  68.93  86.14  86.98 pr:    907.64, r:     907.64
UM TTTSOLUTION  6:  59 31(sub) 48(all), mI(27, 2)   11.13    7.38   16.65  90.17  92.48  89.92 pr:    683.03, r:    1366.06
UM TTTSOLUTION  7:  60 39(sub) 48(all), aP(44, 0)   10.24   13.63   17.85  98.14 101.58 104.63 pr:   2312.72, r:    2312.72
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  62 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  3:  63 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  4:  64 29(sub) 49(all), aP(44, 0)    4.61    6.02   10.25  99.15 101.19  92.95 pr:    274.77, r:     274.77
UM TTTSOLUTION  5:  65 38(sub) 49(all), aP(31, 0)    9.44    9.86   10.48  68.93  86.14  86.98 pr:    907.64, r:     907.64
UM TTTSOLUTION  6:  66 31(sub) 48(all), mI(27, 2)   11.13    7.38   16.65  90.17  92.48  89.92 pr:    683.03, r:    1366.06
UM TTTSOLUTION  7:  67 39(sub) 48(all), aP(44, 0)   10.24   13.63   17.85  98.14 101.58 104.63 pr:   2312.72, r:    2312.72
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
UM TTTSOLUTION  1:  68 33(sub) 57(all), aP(44, 0)    9.81   15.10   38.44  98.58  95.18 102.38 pr:   5453.79, r:    5453.79
UM TTTSOLUTION  2:  69 38(sub) 54(all), mC(39, 2)   19.66    7.35   19.56  89.96 105.41  89.63 pr:   1363.31, r:    2726.62
UM TTTSOLUTION  3:  70 30(sub) 52(all), aP(44, 0)   13.38   14.54   18.26  95.26  93.60 106.26 pr:   3380.74, r:    3380.74
UM TTTSOLUTION  4:  71 35(sub) 51(all), aP(44, 0)    9.94   26.15   38.49 100.22  95.54  97.96 pr:   9674.79, r:    9674.79
UM TTTSOLUTION  5:  72 39(sub) 49(all), mP(33, 1)    6.55    7.34    9.44  90.09  94.24  90.91 pr:    452.48, r:     452.48
UM TTTSOLUTION  6:  73 29(sub) 49(all), aP(44, 0)    4.61    6.02   10.25  99.15 101.19  92.95 pr:    274.77, r:     274.77
UM TTTSOLUTION  7:  74 42(sub) 49(all), aP(44, 0)    6.52    7.47   19.19 100.67  94.91  91.44 pr:    914.37, r:     914.37
Peak table: 138(sub) 138(all)
Best cell:    33 indexed, Niggli aP(44, 0):     9.81    15.10    38.44    98.58    95.18   102.38 prim:   5453.79, red:    5453.79
Make subset: 0.00001
Make T-vectors: 0.00924
Make unit cell: 0.13216
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 54 obs out of 138 (total:138,skipped:0) (39.13%)
   UB - matrix:
       0.002536    0.000840    0.000151   (  0.000003    0.000074    0.000004 )
       0.000107   -0.000611    0.000572   (  0.000002    0.000035    0.000002 )
       0.000729   -0.001382   -0.000305   (  0.000001    0.000032    0.000002 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(11) 15.11(10)  38.54(13)       
      98.8(4)   95.6(5)   101.8(7)   
      V = 5549(70) 
UB fit with 54 obs out of 138 (total:138,skipped:0) (39.13%)
   UB - matrix:
       0.002502    0.000824    0.000149   (  0.000033    0.000015    0.000001 )
       0.000126   -0.000599    0.000572   (  0.000018    0.000008    0.000001 )
       0.000705   -0.001392   -0.000305   (  0.000025    0.000011    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(11) 15.11(10)  38.54(13)       
      98.8(4)   95.6(5)   101.8(7)   
      V = 5549(70) 
UB fit with 57 obs out of 138 (total:138,skipped:0) (41.30%)
   UB - matrix:
       0.002478    0.000811    0.000150   (  0.000033    0.000015    0.000001 )
       0.000140   -0.000593    0.000572   (  0.000017    0.000007    0.000001 )
       0.000705   -0.001393   -0.000305   (  0.000022    0.000010    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.01(11) 15.15(9)  38.58(12)       
      99.0(4)   95.9(5)  101.1(7)   
      V = 5615(70) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 54 obs out of 138 (total:138,skipped:0) (39.13%)
   UB - matrix:
       0.002502    0.000824    0.000149   (  0.000033    0.000015    0.000001 )
       0.000126   -0.000599    0.000572   (  0.000018    0.000008    0.000001 )
       0.000705   -0.001392   -0.000305   (  0.000025    0.000011    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(11) 15.11(10)  38.54(13)       
      98.8(4)   95.6(5)   101.8(7)   
      V = 5549(70) 
   No constraint
   UB - matrix:
      -0.002405   -0.000075   -0.000735   (  0.000037    0.000001    0.000017 )
       0.000160   -0.000286    0.000884   (  0.000017    0.000000    0.000008 )
      -0.000851    0.000152    0.001241   (  0.000028    0.000001    0.000013 )
   M - matrix:
       0.000007    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002405   -0.000075   -0.000735   (  0.000037    0.000001    0.000017 )
       0.000160   -0.000286    0.000884   (  0.000017    0.000000    0.000008 )
      -0.000851    0.000152    0.001241   (  0.000028    0.000001    0.000013 )
   M - matrix:
       0.000006    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    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 138 (total:138,skipped:0) (27.54%)
    unit cell:
      10.02(12)  75.5(3) 15.14(11)       
      89.1(4)   101.4(8) 90.6(6)   
      V = 11220(170) 
    unit cell:
       9.7(5) 73.59(12) 15.8(5)       
      90.0    95(5)     90.0    
      V = 11220(700) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:35 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:35 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: 495 peaks in the peak location table
495 peak locations are merged to 140 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 140 unindexed peaks to the CrysAlis peak table (140 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
297 peak differences on 60 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749755!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 297(sub) 297(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 297(sub) 297(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.09271
Make unit cell: 0.06589
Primitive unit cell refinement
UB fit with 36 obs out of 297 (total:297,skipped:0) (12.12%)
   UB - matrix:
       0.002502    0.000824    0.000149   (  0.000037    0.000001    0.000017 )
       0.000126   -0.000599    0.000572   (  0.000017    0.000000    0.000008 )
       0.000705   -0.001392   -0.000305   (  0.000028    0.000001    0.000013 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.90(14) 15.18(11)  38.63(12)       
      99.2(4)   95.7(5)   101.4(9)   
      V = 5564(90) 
   No constraint
   UB - matrix:
      -0.002417   -0.000075   -0.000740   (  0.000049    0.000001    0.000022 )
       0.000139   -0.000285    0.000877   (  0.000012    0.000000    0.000006 )
      -0.000859    0.000153    0.001241   (  0.000020    0.000000    0.000009 )
   M - matrix:
       0.000007    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002417   -0.000075   -0.000740   (  0.000049    0.000001    0.000022 )
       0.000139   -0.000285    0.000877   (  0.000012    0.000000    0.000006 )
      -0.000859    0.000153    0.001241   (  0.000020    0.000000    0.000009 )
   M - matrix:
       0.000003    0.000000   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 297 (total:297,skipped:0) (8.75%)
    unit cell:
       9.96(15)  75.6(3) 15.14(9)       
      89.4(4)   101.2(8) 90.7(6)  
      V = 11177(200) 
    unit cell:
      12.0(9) 61.83(7) 16.4(7)       
      90.0    67(7)    90.0    
      V = 11177(900) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749755!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 27(sub) 37(all), aP(31, 0)    6.38   10.61   28.49  86.29  86.14  79.06 pr:   1885.67, r:    1885.67
UM TTTSOLUTION  2:   2 24(sub) 38(all), aP(31, 0)    6.89   21.26   28.34  88.79  86.18  89.57 pr:   4141.51, r:    4141.51
Peak table: 140(sub) 140(all)
Best cell:    27 indexed, Niggli aP(31, 0):     6.38    10.61    28.49    86.29    86.14    79.06 prim:   1885.67, red:    1885.67
UM TTTSOLUTION  1:   3 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  2:   4 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  3:   5 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
UM TTTSOLUTION  4:   6 32(sub) 47(all), aP(31, 0)    9.78   11.89   13.34  73.07  83.60  66.40 pr:   1359.18, r:    1359.18
UM TTTSOLUTION  5:   7 27(sub) 37(all), aP(31, 0)    6.38   10.61   28.49  86.29  86.14  79.06 pr:   1885.67, r:    1885.67
Peak table: 140(sub) 140(all)
Best cell:    29 indexed, Niggli mP(33, 1):     6.56     7.23     9.45    90.02    94.06    90.17 prim:    447.02, red:     447.02
UM TTTSOLUTION  1:   8 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  2:   9 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  3:  10 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
UM TTTSOLUTION  4:  11 32(sub) 47(all), aP(31, 0)    9.78   11.89   13.34  73.07  83.60  66.40 pr:   1359.18, r:    1359.18
UM TTTSOLUTION  5:  12 27(sub) 37(all), aP(31, 0)    6.38   10.61   28.49  86.29  86.14  79.06 pr:   1885.67, r:    1885.67
Peak table: 140(sub) 140(all)
Best cell:    29 indexed, Niggli mP(33, 1):     6.56     7.23     9.45    90.02    94.06    90.17 prim:    447.02, red:     447.02
UM TTTSOLUTION  1:  13 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  2:  14 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  3:  15 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  4:  16 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  5:  17 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
UM TTTSOLUTION  6:  18 27(sub) 47(all), aP(31, 0)    4.13    6.67   10.29  81.11  78.97  77.97 pr:    270.17, r:     270.17
UM TTTSOLUTION  7:  19 32(sub) 47(all), aP(31, 0)    9.78   11.89   13.34  73.07  83.60  66.40 pr:   1359.18, r:    1359.18
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(44, 0):     4.82     4.92     9.54    94.58    91.22    95.37 prim:    224.45, red:     224.45
UM TTTSOLUTION  1:  20 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  21 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  22 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  23 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  24 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  25 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  26 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTTSOLUTION  1:  27 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  28 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  29 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  30 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  31 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  32 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  33 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTTSOLUTION  1:  34 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  35 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  36 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  37 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  38 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  39 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  40 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTTSOLUTION  1:  41 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  42 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  43 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  44 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  45 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  46 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  47 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  49 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  50 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  51 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  52 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  53 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  54 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTTSOLUTION  1:  55 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  56 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  57 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  58 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  59 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  60 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  61 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  63 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  64 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  65 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  66 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  67 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  68 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTTSOLUTION  1:  69 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  70 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  71 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  72 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  73 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  74 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  75 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  77 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  78 29(sub) 50(all), aP(31, 0)    9.78   10.21   17.97  79.87  76.11  87.57 pr:   1714.13, r:    1714.13
UM TTTSOLUTION  4:  79 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  5:  80 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  6:  81 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
UM TTTSOLUTION  7:  82 30(sub) 48(all), aP(44, 0)    9.74   13.21   18.38 101.22 101.28  95.70 pr:   2253.42, r:    2253.42
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
UM TTTSOLUTION  1:  83 36(sub) 58(all), aP(31, 0)    9.84   10.44   14.58  71.62  72.97  84.65 pr:   1358.33, r:    1358.33
UM TTTSOLUTION  2:  84 36(sub) 50(all), aP(44, 0)    4.82    4.92    9.54  94.58  91.22  95.37 pr:    224.45, r:     224.45
UM TTTSOLUTION  3:  85 39(sub) 50(all), aP(44, 0)    6.45    7.64   38.26  92.03  94.63  93.35 pr:   1875.13, r:    1875.13
UM TTTSOLUTION  4:  86 38(sub) 50(all), aP(31, 0)    9.84   15.02   37.81  86.65  87.04  77.32 pr:   5435.13, r:    5435.13
UM TTTSOLUTION  5:  87 29(sub) 49(all), mP(33, 1)    6.56    7.23    9.45  90.02  94.06  90.17 pr:    447.02, r:     447.02
UM TTTSOLUTION  6:  88 38(sub) 49(all), aP(31, 0)    6.50    7.40    9.80  84.43  86.02  87.18 pr:    467.46, r:     467.46
UM TTTSOLUTION  7:  89 36(sub) 48(all), aP(31, 0)    6.87    9.78    9.94  75.91  81.98  88.12 pr:    641.06, r:     641.06
Peak table: 140(sub) 140(all)
Best cell:    36 indexed, Niggli aP(31, 0):     9.84    10.44    14.58    71.62    72.97    84.65 prim:   1358.33, red:    1358.33
Make subset: 0.00001
Make T-vectors: 0.01000
Make unit cell: 0.15045
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 140 (total:140,skipped:0) (41.43%)
   UB - matrix:
       0.002344    0.001190   -0.000591   (  0.000049    0.000001    0.000022 )
      -0.000643    0.000732    0.001557   (  0.000012    0.000000    0.000006 )
       0.001101   -0.002114    0.000892   (  0.000020    0.000000    0.000009 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.89(9) 10.46(8) 14.56(9)       
      71.5(6)  72.8(7)  84.7(7)  
      V = 1364(18) 
UB fit with 58 obs out of 140 (total:140,skipped:0) (41.43%)
   UB - matrix:
       0.002343    0.001178   -0.000591   (  0.000027    0.000010    0.000013 )
      -0.000645    0.000731    0.001559   (  0.000022    0.000008    0.000010 )
       0.001076   -0.002118    0.000901   (  0.000031    0.000012    0.000015 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.89(9) 10.46(8) 14.56(9)       
      71.5(6)  72.8(7)  84.7(7)  
      V = 1364(18) 
UB fit with 58 obs out of 140 (total:140,skipped:0) (41.43%)
   UB - matrix:
       0.002343    0.001178   -0.000591   (  0.000027    0.000010    0.000013 )
      -0.000645    0.000731    0.001559   (  0.000022    0.000008    0.000010 )
       0.001076   -0.002118    0.000901   (  0.000031    0.000012    0.000015 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.89(9) 10.46(8) 14.56(9)       
      71.5(6)  72.8(7)  84.7(7)  
      V = 1364(18) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 140 (total:140,skipped:0) (41.43%)
   UB - matrix:
       0.002343    0.001178   -0.000591   (  0.000027    0.000010    0.000013 )
      -0.000645    0.000731    0.001559   (  0.000022    0.000008    0.000010 )
       0.001076   -0.002118    0.000901   (  0.000031    0.000012    0.000015 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.89(9) 10.46(8) 14.56(9)       
      71.5(6)  72.8(7)  84.7(7)  
      V = 1364(18) 
   UB - matrix:
       0.002343    0.001178   -0.000591   (  0.000027    0.000010    0.000013 )
      -0.000645    0.000731    0.001559   (  0.000022    0.000008    0.000010 )
       0.001076   -0.002118    0.000901   (  0.000031    0.000012    0.000015 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 140 (total:140,skipped:0) (41.43%)
    unit cell:
       9.89(9) 10.46(8) 14.56(9)       
      71.5(6)  72.8(7)  84.7(7)  
      V = 1364(18) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:35 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:35 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: 511 peaks in the peak location table
511 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 14:42:35 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749755!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.09338
Make unit cell: 0.05632
Primitive unit cell refinement
UB fit with 38 obs out of 295 (total:295,skipped:0) (12.88%)
   UB - matrix:
       0.002311    0.001164   -0.000576   (  0.000026    0.000009    0.000013 )
      -0.000635    0.000727    0.001556   (  0.000023    0.000008    0.000011 )
       0.001021   -0.002134    0.000922   (  0.000042    0.000015    0.000021 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.07(10) 10.46(10) 14.55(10)       
      71.1(7)   73.1(8)   85.0(8)   
      V = 1387(20) 
   UB - matrix:
       0.002314    0.001167   -0.000578   (  0.000025    0.000009    0.000012 )
      -0.000638    0.000723    0.001559   (  0.000019    0.000007    0.000009 )
       0.001017   -0.002138    0.000926   (  0.000040    0.000014    0.000020 )
   M - matrix:
       0.000007    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 295 (total:295,skipped:0) (12.20%)
    unit cell:
      10.07(10) 10.45(9) 14.54(9)       
      71.0(7)   73.0(7)  85.0(8)  
      V = 1383(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 1726749756!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 25(sub) 47(all), aP(44, 0)    7.28   17.76   19.01  97.33  90.90  94.01 pr:   2429.66, r:    2429.66
UM TTTSOLUTION  2:   2 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
UM TTTSOLUTION  3:   3 36(sub) 46(all), aP(44, 0)    8.05   10.25   16.36  94.83 101.94 111.08 pr:   1214.45, r:    1214.45
Peak table: 142(sub) 142(all)
Best cell:    25 indexed, Niggli aP(44, 0):     7.28    17.76    19.01    97.33    90.90    94.01 prim:   2429.66, red:    2429.66
UM TTTSOLUTION  1:   4 37(sub) 53(all), mP(33, 1)    6.55    7.40   18.89  90.50  94.06  90.41 pr:    914.02, r:     914.02
UM TTTSOLUTION  2:   5 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  3:   6 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
UM TTTSOLUTION  4:   7 29(sub) 48(all), aP(31, 0)   16.63   16.66   23.75  82.71  84.18  75.60 pr:   6303.30, r:    6303.30
UM TTTSOLUTION  5:   8 36(sub) 46(all), aP(44, 0)    8.05   10.25   16.36  94.83 101.94 111.08 pr:   1214.45, r:    1214.45
UM TTTSOLUTION  6:   9 27(sub) 41(all), aP(31, 0)    8.48   23.36   24.96  76.75  85.70  87.31 pr:   4798.76, r:    4798.76
Peak table: 142(sub) 142(all)
Best cell:    37 indexed, Niggli mP(33, 1):     6.55     7.40    18.89    90.50    94.06    90.41 prim:    914.02, red:     914.02
UM TTTSOLUTION  1:  10 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  2:  11 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  3:  12 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  4:  13 35(sub) 49(all), aP(44, 0)   10.67   13.14   15.32  93.12 107.47 110.50 pr:   1888.26, r:    1888.26
UM TTTSOLUTION  5:  14 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
UM TTTSOLUTION  6:  15 36(sub) 46(all), aP(44, 0)    8.05   10.25   16.36  94.83 101.94 111.08 pr:   1214.45, r:    1214.45
UM TTTSOLUTION  7:  16 36(sub) 46(all), aP(44, 0)   13.67   22.05   24.99 108.21  92.72 105.99 pr:   6801.02, r:    6801.02
Peak table: 142(sub) 142(all)
Best cell:    34 indexed, Niggli mI(39, 2):    13.13     7.40    19.56    89.37   105.51    90.43 prim:    915.41, red:    1830.81
UM TTTSOLUTION  1:  17 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  2:  18 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  3:  19 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  4:  20 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  5:  21 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
UM TTTSOLUTION  6:  22 34(sub) 47(all), aP(31, 0)    9.79   15.04   37.90  84.68  86.33  77.29 pr:   5412.20, r:    5412.20
UM TTTSOLUTION  7:  23 36(sub) 46(all), aP(44, 0)    8.05   10.25   16.36  94.83 101.94 111.08 pr:   1214.45, r:    1214.45
Peak table: 142(sub) 142(all)
Best cell:    34 indexed, Niggli mI(39, 2):    13.13     7.40    19.56    89.37   105.51    90.43 prim:    915.41, red:    1830.81
UM TTTSOLUTION  1:  24 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  2:  25 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  3:  26 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  4:  27 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  5:  28 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
UM TTTSOLUTION  6:  29 34(sub) 47(all), aP(31, 0)    9.79   15.04   37.90  84.68  86.33  77.29 pr:   5412.20, r:    5412.20
UM TTTSOLUTION  7:  30 36(sub) 46(all), aP(44, 0)    8.05   10.25   16.36  94.83 101.94 111.08 pr:   1214.45, r:    1214.45
Peak table: 142(sub) 142(all)
Best cell:    34 indexed, Niggli mI(39, 2):    13.13     7.40    19.56    89.37   105.51    90.43 prim:    915.41, red:    1830.81
UM TTTSOLUTION  1:  31 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  2:  32 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  3:  33 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  4:  34 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  5:  35 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
UM TTTSOLUTION  6:  36 34(sub) 47(all), aP(31, 0)    9.79   15.04   37.90  84.68  86.33  77.29 pr:   5412.20, r:    5412.20
UM TTTSOLUTION  7:  37 36(sub) 46(all), aP(44, 0)    8.05   10.25   16.36  94.83 101.94 111.08 pr:   1214.45, r:    1214.45
Peak table: 142(sub) 142(all)
Best cell:    34 indexed, Niggli mI(39, 2):    13.13     7.40    19.56    89.37   105.51    90.43 prim:    915.41, red:    1830.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  39 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  40 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  41 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  42 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  43 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  44 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTTSOLUTION  1:  45 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  46 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  47 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  48 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  49 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  50 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  51 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTTSOLUTION  1:  52 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  53 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  54 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  55 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  56 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  57 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  58 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTTSOLUTION  1:  59 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  60 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  61 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  62 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  63 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  64 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  65 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  67 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  68 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  69 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  70 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  71 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  72 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTTSOLUTION  1:  73 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  74 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  75 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  76 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  77 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  78 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  79 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  81 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  82 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  83 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  84 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  85 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  86 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
UM TTTSOLUTION  1:  87 42(sub) 54(all), mI(41, 2)    6.56    7.40   18.88  89.51  94.24  89.04 pr:    456.61, r:     913.21
UM TTTSOLUTION  2:  88 34(sub) 52(all), mI(39, 2)   13.13    7.40   19.56  89.37 105.51  90.43 pr:    915.41, r:    1830.81
UM TTTSOLUTION  3:  89 37(sub) 52(all), mC(27, 2)   20.43    7.41   19.66  89.62 112.70  89.81 pr:   1373.31, r:    2746.62
UM TTTSOLUTION  4:  90 34(sub) 51(all), aP(31, 0)    9.93   14.93   19.56  75.72  80.95  77.21 pr:   2725.98, r:    2725.98
UM TTTSOLUTION  5:  91 37(sub) 50(all), aP(31, 0)   13.66   15.13   24.85  72.77  77.63  74.16 pr:   4667.31, r:    4667.31
UM TTTSOLUTION  6:  92 36(sub) 49(all), mC(39, 2)   26.30    7.56   23.75  89.98  98.29  89.49 pr:   2336.50, r:    4673.00
UM TTTSOLUTION  7:  93 34(sub) 49(all), aP(44, 0)    7.71   17.19   25.19  97.89  92.30  96.57 pr:   3278.63, r:    3278.63
Peak table: 142(sub) 142(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     7.40    18.88    89.51    94.24    89.04 prim:    456.61, red:     913.21
Make subset: 0.00001
Make T-vectors: 0.01114
Make unit cell: 0.17676
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 142 (total:142,skipped:0) (36.62%)
   UB - matrix:
       0.001153    0.003509    0.000596   (  0.000025    0.000009    0.000012 )
       0.002470    0.000098    0.002290   (  0.000019    0.000007    0.000009 )
       0.002885   -0.000938   -0.001229   (  0.000040    0.000014    0.000020 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(15)   7.36(7) 10.43(3)       
      110.3(5)    104.3(2)  90.3(4)  
      V = 455(5) 
UB fit with 52 obs out of 142 (total:142,skipped:0) (36.62%)
   UB - matrix:
       0.001158    0.003515    0.000588   (  0.000004    0.000037    0.000004 )
       0.002470    0.000094    0.002290   (  0.000003    0.000025    0.000003 )
       0.002888   -0.000990   -0.001223   (  0.000003    0.000025    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(15)   7.36(7) 10.43(3)       
      110.3(5)    104.3(2)  90.3(4)  
      V = 455(5) 
UB fit with 52 obs out of 142 (total:142,skipped:0) (36.62%)
   UB - matrix:
       0.001158    0.003515    0.000588   (  0.000004    0.000037    0.000004 )
       0.002470    0.000094    0.002290   (  0.000003    0.000025    0.000003 )
       0.002888   -0.000990   -0.001223   (  0.000003    0.000025    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(15)   7.36(7) 10.43(3)       
      110.3(5)    104.3(2)  90.3(4)  
      V = 455(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 142 (total:142,skipped:0) (36.62%)
   UB - matrix:
       0.001158    0.003515    0.000588   (  0.000004    0.000037    0.000004 )
       0.002470    0.000094    0.002290   (  0.000003    0.000025    0.000003 )
       0.002888   -0.000990   -0.001223   (  0.000003    0.000025    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(15)   7.36(7) 10.43(3)       
      110.3(5)    104.3(2)  90.3(4)  
      V = 455(5) 
   No constraint
   UB - matrix:
       0.000864   -0.003221   -0.000294   (  0.000006    0.000039    0.000002 )
       0.001326    0.001051   -0.001145   (  0.000004    0.000029    0.000002 )
       0.003500    0.000379    0.000611   (  0.000005    0.000034    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000012   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000864   -0.003221   -0.000294   (  0.000006    0.000039    0.000002 )
       0.001326    0.001051   -0.001145   (  0.000004    0.000029    0.000002 )
       0.003500    0.000379    0.000611   (  0.000005    0.000034    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 142 (total:142,skipped:0) (37.32%)
    unit cell:
       6.551(19)  7.36(7) 18.91(6)       
      89.7(5)    94.1(3)  89.7(5)  
      V = 910(10) 
    unit cell:
       6.542(9)  7.4(4)   18.85(2)       
      90.0      94.06(11) 90.0     
      V = 910(40) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:36 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:36 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: 523 peaks in the peak location table
523 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
317 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 1726749756!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 317(sub) 317(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 317(sub) 317(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.10962
Make unit cell: 0.06777
Primitive unit cell refinement
UB fit with 30 obs out of 317 (total:317,skipped:0) (9.46%)
   UB - matrix:
       0.001158    0.003515    0.000588   (  0.000006    0.000039    0.000002 )
       0.002470    0.000094    0.002290   (  0.000004    0.000029    0.000002 )
       0.002888   -0.000990   -0.001223   (  0.000005    0.000034    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.54(2)   7.63(12) 10.56(5)       
      111.8(9)  103.8(3)   90.5(6)  
      V = 473(8) 
   No constraint
   UB - matrix:
       0.000866   -0.003153   -0.000293   (  0.000008    0.000065    0.000004 )
       0.001331    0.001022   -0.001141   (  0.000003    0.000027    0.000002 )
       0.003502    0.000417    0.000614   (  0.000002    0.000020    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000866   -0.003153   -0.000293   (  0.000008    0.000065    0.000004 )
       0.001331    0.001022   -0.001141   (  0.000003    0.000027    0.000002 )
       0.003502    0.000417    0.000614   (  0.000002    0.000020    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000008    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 317 (total:317,skipped:0) (9.15%)
    unit cell:
       6.546(16)  7.51(13) 18.95(6)       
      90.1(6)    94.2(2)   90.4(5)  
      V = 930(17) 
    unit cell:
       6.213(3)  8.3(3)  18.041(7)       
      90.0      94.41(5) 90.0      
      V = 930(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 1726749756!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 12(sub) 20(all), aP(44, 0)    6.64    7.65   17.60 101.83  90.96 106.09 pr:    837.15, r:     837.15
UM TTTSOLUTION  2:   2 12(sub) 21(all), aP(44, 0)    6.44   18.31   22.04 105.87  97.68  96.27 pr:   2446.79, r:    2446.79
UM TTTSOLUTION  3:   3 14(sub) 15(all), mC(28, 2)    4.28   18.45    5.38  89.78 105.36  89.68 pr:    205.11, r:     410.21
UM TTTSOLUTION  4:   4 13(sub) 14(all), aP(44, 0)    4.09    5.71    7.84  96.07  94.13 102.95 pr:    176.80, r:     176.80
Peak table: 147(sub) 147(all)
Best cell:    12 indexed, Niggli aP(44, 0):     6.64     7.65    17.60   101.83    90.96   106.09 prim:    837.15, red:     837.15
UM TTTSOLUTION  1:   5 12(sub) 20(all), aP(44, 0)    6.64    7.65   17.60 101.83  90.96 106.09 pr:    837.15, r:     837.15
UM TTTSOLUTION  2:   6 12(sub) 21(all), aP(44, 0)    6.44   18.31   22.04 105.87  97.68  96.27 pr:   2446.79, r:    2446.79
UM TTTSOLUTION  3:   7 14(sub) 15(all), mC(28, 2)    4.28   18.45    5.38  89.78 105.36  89.68 pr:    205.11, r:     410.21
UM TTTSOLUTION  4:   8 13(sub) 14(all), aP(44, 0)    4.09    5.71    7.84  96.07  94.13 102.95 pr:    176.80, r:     176.80
Peak table: 147(sub) 147(all)
Best cell:    12 indexed, Niggli aP(44, 0):     6.64     7.65    17.60   101.83    90.96   106.09 prim:    837.15, red:     837.15
UM TTTSOLUTION  1:   9 12(sub) 20(all), aP(44, 0)    6.64    7.65   17.60 101.83  90.96 106.09 pr:    837.15, r:     837.15
UM TTTSOLUTION  2:  10 12(sub) 21(all), aP(44, 0)    6.44   18.31   22.04 105.87  97.68  96.27 pr:   2446.79, r:    2446.79
UM TTTSOLUTION  3:  11 14(sub) 15(all), mC(28, 2)    4.28   18.45    5.38  89.78 105.36  89.68 pr:    205.11, r:     410.21
UM TTTSOLUTION  4:  12 13(sub) 14(all), aP(44, 0)    4.09    5.71    7.84  96.07  94.13 102.95 pr:    176.80, r:     176.80
Peak table: 147(sub) 147(all)
Best cell:    12 indexed, Niggli aP(44, 0):     6.64     7.65    17.60   101.83    90.96   106.09 prim:    837.15, red:     837.15
UM TTTSOLUTION  1:  13 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  2:  14 24(sub) 44(all), aP(31, 0)    6.01   12.44   19.02  82.37  89.23  85.17 pr:   1405.56, r:    1405.56
Peak table: 147(sub) 147(all)
Best cell:    33 indexed, Niggli mC(14, 2):     6.55     7.51    18.91    89.79    94.01    89.96 prim:    463.70, red:     927.39
UM TTTSOLUTION  1:  15 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  2:  16 27(sub) 49(all), aP(44, 0)    5.02   14.87   18.95  91.79  94.12  96.79 pr:   1398.50, r:    1398.50
Peak table: 147(sub) 147(all)
Best cell:    33 indexed, Niggli mC(14, 2):     6.55     7.51    18.91    89.79    94.01    89.96 prim:    463.70, red:     927.39
UM TTTSOLUTION  1:  17 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  2:  18 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  3:  19 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  4:  20 33(sub) 50(all), mC(39, 2)   20.43    7.53   21.22  89.62  93.67  89.90 pr:   1628.58, r:    3257.16
UM TTTSOLUTION  5:  21 28(sub) 45(all), aP(31, 0)   14.95   15.01   22.48  73.55  78.54  85.96 pr:   4742.27, r:    4742.27
Peak table: 147(sub) 147(all)
Best cell:    33 indexed, Niggli mC(14, 2):     6.55     7.51    18.91    89.79    94.01    89.96 prim:    463.70, red:     927.39
UM TTTSOLUTION  1:  22 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  2:  23 36(sub) 55(all), aP(31, 0)    6.57    7.54   18.98  88.33  85.67  88.49 pr:    936.32, r:     936.32
UM TTTSOLUTION  3:  24 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  4:  25 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  5:  26 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  6:  27 33(sub) 50(all), mC(39, 2)   20.43    7.53   21.22  89.62  93.67  89.90 pr:   1628.58, r:    3257.16
UM TTTSOLUTION  7:  28 28(sub) 45(all), aP(31, 0)   14.95   15.01   22.48  73.55  78.54  85.96 pr:   4742.27, r:    4742.27
Peak table: 147(sub) 147(all)
Best cell:    33 indexed, Niggli mC(14, 2):     6.55     7.51    18.91    89.79    94.01    89.96 prim:    463.70, red:     927.39
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  30 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  3:  31 36(sub) 55(all), aP(31, 0)    6.57    7.54   18.98  88.33  85.67  88.49 pr:    936.32, r:     936.32
UM TTTSOLUTION  4:  32 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  5:  33 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  6:  34 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  7:  35 37(sub) 52(all), aP(31, 0)   15.00   23.28   26.22  88.79  74.33  77.79 pr:   8609.11, r:    8609.11
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTTSOLUTION  1:  36 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  37 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  3:  38 36(sub) 55(all), aP(31, 0)    6.57    7.54   18.98  88.33  85.67  88.49 pr:    936.32, r:     936.32
UM TTTSOLUTION  4:  39 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  5:  40 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  6:  41 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  7:  42 37(sub) 52(all), aP(31, 0)   15.00   23.28   26.22  88.79  74.33  77.79 pr:   8609.11, r:    8609.11
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTTSOLUTION  1:  43 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  44 37(sub) 56(all), aP(31, 0)    9.78   15.09   18.87  86.02  87.81  77.37 pr:   2709.27, r:    2709.27
UM TTTSOLUTION  3:  45 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  4:  46 36(sub) 55(all), aP(31, 0)    6.57    7.54   18.98  88.33  85.67  88.49 pr:    936.32, r:     936.32
UM TTTSOLUTION  5:  47 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  6:  48 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  7:  49 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTTSOLUTION  1:  50 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  51 37(sub) 56(all), aP(31, 0)    9.78   15.09   18.87  86.02  87.81  77.37 pr:   2709.27, r:    2709.27
UM TTTSOLUTION  3:  52 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  4:  53 36(sub) 55(all), aP(31, 0)    6.57    7.54   18.98  88.33  85.67  88.49 pr:    936.32, r:     936.32
UM TTTSOLUTION  5:  54 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  6:  55 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  7:  56 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  58 37(sub) 56(all), aP(31, 0)    9.78   15.09   18.87  86.02  87.81  77.37 pr:   2709.27, r:    2709.27
UM TTTSOLUTION  3:  59 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  4:  60 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  5:  61 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  6:  62 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  7:  63 37(sub) 52(all), aP(31, 0)   15.00   23.28   26.22  88.79  74.33  77.79 pr:   8609.11, r:    8609.11
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTTSOLUTION  1:  64 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  65 37(sub) 56(all), aP(31, 0)    9.78   15.09   18.87  86.02  87.81  77.37 pr:   2709.27, r:    2709.27
UM TTTSOLUTION  3:  66 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  4:  67 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  5:  68 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  6:  69 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  7:  70 37(sub) 52(all), aP(31, 0)   15.00   23.28   26.22  88.79  74.33  77.79 pr:   8609.11, r:    8609.11
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  72 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  3:  73 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  4:  74 44(sub) 54(all), aP(44, 0)    9.98   14.61   17.52 101.37  99.21 106.30 pr:   2341.29, r:    2341.29
UM TTTSOLUTION  5:  75 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  6:  76 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  7:  77 37(sub) 52(all), aP(31, 0)   15.00   23.28   26.22  88.79  74.33  77.79 pr:   8609.11, r:    8609.11
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
UM TTTSOLUTION  1:  78 42(sub) 59(all), aP(44, 0)    9.90   14.60   23.47  94.32  95.12 106.61 pr:   3218.93, r:    3218.93
UM TTTSOLUTION  2:  79 33(sub) 55(all), mC(14, 2)    6.55    7.51   18.91  89.79  94.01  89.96 pr:    463.70, r:     927.39
UM TTTSOLUTION  3:  80 36(sub) 54(all), mC(27, 2)   20.45    7.43   19.60  90.84 112.71  89.80 pr:   1373.44, r:    2746.88
UM TTTSOLUTION  4:  81 44(sub) 54(all), aP(44, 0)    9.98   14.61   17.52 101.37  99.21 106.30 pr:   2341.29, r:    2341.29
UM TTTSOLUTION  5:  82 38(sub) 52(all), aP(44, 0)    5.00    5.18    9.49  94.72  90.83  99.70 pr:    241.23, r:     241.23
UM TTTSOLUTION  6:  83 35(sub) 52(all), aP(31, 0)    5.21    6.20    9.58  78.37  84.35  71.69 pr:    287.73, r:     287.73
UM TTTSOLUTION  7:  84 37(sub) 52(all), aP(31, 0)   15.00   23.28   26.22  88.79  74.33  77.79 pr:   8609.11, r:    8609.11
Peak table: 147(sub) 147(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    14.60    23.47    94.32    95.12   106.61 prim:   3218.93, red:    3218.93
Make subset: 0.00001
Make T-vectors: 0.01852
Make unit cell: 0.15152
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 147 (total:147,skipped:0) (39.46%)
   UB - matrix:
       0.002479    0.000408    0.000501   (  0.000008    0.000065    0.000004 )
      -0.000532   -0.001658    0.000316   (  0.000003    0.000027    0.000002 )
       0.000819   -0.000583   -0.000903   (  0.000002    0.000020    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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:
       9.95(9) 14.59(6)  23.46(13)       
      94.4(4)  95.1(6)  106.4(5)   
      V = 3236(30) 
UB fit with 58 obs out of 147 (total:147,skipped:0) (39.46%)
   UB - matrix:
       0.002464    0.000403    0.000499   (  0.000029    0.000011    0.000004 )
      -0.000528   -0.001657    0.000316   (  0.000019    0.000008    0.000003 )
       0.000811   -0.000587   -0.000905   (  0.000021    0.000008    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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:
       9.95(9) 14.59(6)  23.46(13)       
      94.4(4)  95.1(6)  106.4(5)   
      V = 3236(30) 
UB fit with 59 obs out of 147 (total:147,skipped:0) (40.14%)
   UB - matrix:
       0.002467    0.000405    0.000499   (  0.000030    0.000012    0.000005 )
      -0.000530   -0.001658    0.000316   (  0.000020    0.000008    0.000003 )
       0.000810   -0.000588   -0.000905   (  0.000021    0.000008    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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:
       9.95(9) 14.59(7)  23.45(13)       
      94.5(4)  95.1(6)  106.5(6)   
      V = 3230(40) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 147 (total:147,skipped:0) (39.46%)
   UB - matrix:
       0.002464    0.000403    0.000499   (  0.000029    0.000011    0.000004 )
      -0.000528   -0.001657    0.000316   (  0.000019    0.000008    0.000003 )
       0.000811   -0.000587   -0.000905   (  0.000021    0.000008    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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:
       9.95(9) 14.59(6)  23.46(13)       
      94.4(4)  95.1(6)  106.4(5)   
      V = 3236(30) 
   UB - matrix:
       0.002467    0.000405    0.000499   (  0.000030    0.000012    0.000005 )
      -0.000530   -0.001658    0.000316   (  0.000020    0.000008    0.000003 )
       0.000810   -0.000588   -0.000905   (  0.000021    0.000008    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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 )
UB fit with 59 obs out of 147 (total:147,skipped:0) (40.14%)
    unit cell:
       9.95(9) 14.59(7)  23.45(13)       
      94.5(4)  95.1(6)  106.5(6)   
      V = 3230(40) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:37 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:37 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: 539 peaks in the peak location table
539 peak locations are merged to 151 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 151 unindexed peaks to the CrysAlis peak table (151 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:37 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...
319 peak differences on 66 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749757!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 319(sub) 319(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.10206
Make unit cell: 0.06438
Primitive unit cell refinement
UB fit with 38 obs out of 319 (total:319,skipped:0) (11.91%)
   UB - matrix:
       0.002389    0.000368    0.000488   (  0.000018    0.000007    0.000003 )
      -0.000485   -0.001635    0.000319   (  0.000015    0.000006    0.000002 )
       0.000784   -0.000596   -0.000912   (  0.000015    0.000006    0.000002 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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:
      10.20(6) 14.68(5)  23.38(9)       
      94.5(3)  94.7(4)  104.8(4)  
      V = 3353(20) 
   UB - matrix:
       0.002382    0.000364    0.000488   (  0.000023    0.000009    0.000004 )
      -0.000481   -0.001634    0.000319   (  0.000015    0.000006    0.000002 )
       0.000779   -0.000599   -0.000912   (  0.000018    0.000007    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    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 )
UB fit with 41 obs out of 319 (total:319,skipped:0) (12.85%)
    unit cell:
      10.23(8) 14.68(5)  23.39(11)       
      94.6(3)  94.8(5)  104.7(4)   
      V = 3366(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 1726749757!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 35(sub) 58(all), mC(14, 2)    6.55    7.52   18.91  90.47  94.04  89.51 pr:    464.36, r:     928.72
UM TTTSOLUTION  2:   2 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:   3 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:   4 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  5:   5 39(sub) 53(all), aP(31, 0)   14.59   20.99   22.35  80.24  75.42  70.61 pr:   6219.15, r:    6219.15
UM TTTSOLUTION  6:   6 34(sub) 52(all), mC(37, 2)   19.68    7.76    9.46  89.94  94.22  89.86 pr:    720.43, r:    1440.87
UM TTTSOLUTION  7:   7 39(sub) 52(all), aP(44, 0)   11.82   14.67   15.59 100.49 102.49  93.89 pr:   2578.96, r:    2578.96
Peak table: 151(sub) 151(all)
Best cell:    35 indexed, Niggli mC(14, 2):     6.55     7.52    18.91    90.47    94.04    89.51 prim:    464.36, red:     928.72
UM TTTSOLUTION  1:   8 35(sub) 58(all), mC(14, 2)    6.55    7.52   18.91  90.47  94.04  89.51 pr:    464.36, r:     928.72
UM TTTSOLUTION  2:   9 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  10 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  11 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  5:  12 39(sub) 53(all), aP(31, 0)   14.59   20.99   22.35  80.24  75.42  70.61 pr:   6219.15, r:    6219.15
UM TTTSOLUTION  6:  13 34(sub) 52(all), mC(37, 2)   19.68    7.76    9.46  89.94  94.22  89.86 pr:    720.43, r:    1440.87
UM TTTSOLUTION  7:  14 39(sub) 52(all), aP(44, 0)   11.82   14.67   15.59 100.49 102.49  93.89 pr:   2578.96, r:    2578.96
Peak table: 151(sub) 151(all)
Best cell:    35 indexed, Niggli mC(14, 2):     6.55     7.52    18.91    90.47    94.04    89.51 prim:    464.36, red:     928.72
UM TTTSOLUTION  1:  15 35(sub) 58(all), mC(14, 2)    6.55    7.52   18.91  90.47  94.04  89.51 pr:    464.36, r:     928.72
UM TTTSOLUTION  2:  16 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  17 36(sub) 57(all), aP(44, 0)    7.91   10.31   13.60 105.45 101.08  98.59 pr:   1025.00, r:    1025.00
UM TTTSOLUTION  4:  18 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  5:  19 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  20 40(sub) 54(all), aP(31, 0)   14.55   17.46   20.87  72.43  82.34  78.94 pr:   4945.01, r:    4945.01
UM TTTSOLUTION  7:  21 39(sub) 53(all), aP(31, 0)   14.59   20.99   22.35  80.24  75.42  70.61 pr:   6219.15, r:    6219.15
Peak table: 151(sub) 151(all)
Best cell:    35 indexed, Niggli mC(14, 2):     6.55     7.52    18.91    90.47    94.04    89.51 prim:    464.36, red:     928.72
UM TTTSOLUTION  1:  22 43(sub) 58(all), mI(41, 2)    6.55    7.71   18.94  89.63  94.30  90.97 pr:    476.49, r:     952.98
UM TTTSOLUTION  2:  23 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  24 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  25 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  26 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  27 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  28 32(sub) 54(all), aP(44, 0)    9.87   15.02   19.40 100.97  95.20 102.33 pr:   2729.82, r:    2729.82
Peak table: 151(sub) 151(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.55     7.71    18.94    89.63    94.30    90.97 prim:    476.49, red:     952.98
UM TTTSOLUTION  1:  29 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  30 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  31 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  32 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  33 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  34 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  35 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTTSOLUTION  1:  36 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  37 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  38 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  39 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  40 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  41 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  42 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTTSOLUTION  1:  43 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  44 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  45 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  46 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  47 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  48 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  49 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTTSOLUTION  1:  50 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  51 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  52 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  53 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  54 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  55 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  56 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  58 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  59 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  60 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  61 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  62 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  63 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTTSOLUTION  1:  64 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  65 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  66 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  67 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  68 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  69 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  70 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  72 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  73 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  74 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  75 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  76 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  77 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTTSOLUTION  1:  78 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  79 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  80 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  81 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  82 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  83 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  84 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  85 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  86 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  87 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  88 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  89 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  90 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  91 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
UM TTTSOLUTION  1:  92 49(sub) 58(all), mI(41, 2)    6.53    7.45   18.86  89.63  94.56  89.43 pr:    456.89, r:     913.79
UM TTTSOLUTION  2:  93 43(sub) 59(all), mI(27, 2)   19.65    7.80   18.91  90.27  94.06  89.98 pr:   1445.71, r:    2891.43
UM TTTSOLUTION  3:  94 40(sub) 57(all), aP(44, 0)   14.64   17.27   17.45  98.23 101.74  98.44 pr:   4203.65, r:    4203.65
UM TTTSOLUTION  4:  95 44(sub) 56(all), aP(31, 0)   10.03   14.63   17.42  73.72  82.57  74.18 pr:   2358.77, r:    2358.77
UM TTTSOLUTION  5:  96 38(sub) 55(all), aP(44, 0)    4.91    5.16    9.27  91.68  94.26  98.02 pr:    231.72, r:     231.72
UM TTTSOLUTION  6:  97 39(sub) 54(all), mI(41, 2)    6.56    7.52   37.83  89.74  94.17  90.31 pr:    930.43, r:    1860.86
UM TTTSOLUTION  7:  98 39(sub) 54(all), aP(31, 0)   14.57   20.96   22.15  80.96  75.71  70.80 pr:   6167.62, r:    6167.62
Peak table: 151(sub) 151(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.53     7.45    18.86    89.63    94.56    89.43 prim:    456.89, red:     913.79
Make subset: 0.00002
Make T-vectors: 0.01279
Make unit cell: 0.21065
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 57 obs out of 151 (total:151,skipped:0) (37.75%)
   UB - matrix:
       0.001147    0.003487    0.000600   (  0.000023    0.000009    0.000004 )
       0.002464    0.000102    0.002292   (  0.000015    0.000006    0.000002 )
       0.002909   -0.000953   -0.001233   (  0.000018    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(13)   7.53(7)  10.47(2)       
      110.9(5)    104.13(19) 90.5(4)  
      V = 465(5) 
UB fit with 57 obs out of 151 (total:151,skipped:0) (37.75%)
   UB - matrix:
       0.001158    0.003453    0.000594   (  0.000004    0.000034    0.000004 )
       0.002471    0.000128    0.002287   (  0.000003    0.000023    0.000002 )
       0.002889   -0.000970   -0.001225   (  0.000003    0.000021    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(13)   7.53(7)  10.47(2)       
      110.9(5)    104.13(19) 90.5(4)  
      V = 465(5) 
UB fit with 57 obs out of 151 (total:151,skipped:0) (37.75%)
   UB - matrix:
       0.001158    0.003453    0.000594   (  0.000004    0.000034    0.000004 )
       0.002471    0.000128    0.002287   (  0.000003    0.000023    0.000002 )
       0.002889   -0.000970   -0.001225   (  0.000003    0.000021    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(13)   7.53(7)  10.47(2)       
      110.9(5)    104.13(19) 90.5(4)  
      V = 465(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 57 obs out of 151 (total:151,skipped:0) (37.75%)
   UB - matrix:
       0.001158    0.003453    0.000594   (  0.000004    0.000034    0.000004 )
       0.002471    0.000128    0.002287   (  0.000003    0.000023    0.000002 )
       0.002889   -0.000970   -0.001225   (  0.000003    0.000021    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(13)   7.53(7)  10.47(2)       
      110.9(5)    104.13(19) 90.5(4)  
      V = 465(5) 
   No constraint
   UB - matrix:
       0.000861   -0.003156   -0.000297   (  0.000005    0.000036    0.000002 )
       0.001328    0.001015   -0.001143   (  0.000004    0.000025    0.000001 )
       0.003502    0.000357    0.000612   (  0.000004    0.000028    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000861   -0.003156   -0.000297   (  0.000005    0.000036    0.000002 )
       0.001328    0.001015   -0.001143   (  0.000004    0.000025    0.000001 )
       0.003502    0.000357    0.000612   (  0.000004    0.000028    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 151 (total:151,skipped:0) (38.41%)
    unit cell:
       6.549(16)  7.53(7) 18.91(6)       
      90.0(5)    94.2(2)  89.5(5)  
      V = 930(10) 
    unit cell:
       6.549(8)  7.5(3)  18.854(18)       
      90.0      94.07(9) 90.0       
      V = 930(40) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:37 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:37 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: 566 peaks in the peak location table
566 peak locations are merged to 159 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 159 unindexed peaks to the CrysAlis peak table (159 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:38 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...
352 peak differences on 68 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749758!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 352(sub) 352(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 352(sub) 352(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.13832
Make unit cell: 0.06528
Primitive unit cell refinement
UB fit with 38 obs out of 352 (total:352,skipped:0) (10.80%)
   UB - matrix:
       0.001158    0.003453    0.000594   (  0.000005    0.000036    0.000002 )
       0.002471    0.000128    0.002287   (  0.000004    0.000025    0.000001 )
       0.002889   -0.000970   -0.001225   (  0.000004    0.000028    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.544(13)   7.70(7)  10.53(3)       
      111.6(5)    104.00(19) 90.2(4)  
      V = 476(5) 
   No constraint
   UB - matrix:
       0.000861   -0.003072   -0.000298   (  0.000007    0.000035    0.000002 )
       0.001334    0.001001   -0.001139   (  0.000003    0.000015    0.000001 )
       0.003504    0.000374    0.000616   (  0.000002    0.000011    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000861   -0.003072   -0.000298   (  0.000007    0.000035    0.000002 )
       0.001334    0.001001   -0.001139   (  0.000003    0.000015    0.000001 )
       0.003504    0.000374    0.000616   (  0.000002    0.000011    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 352 (total:352,skipped:0) (10.23%)
    unit cell:
       6.544(9)  7.72(7)  18.94(4)       
      90.1(3)   94.29(14) 90.0(3)  
      V = 954(10) 
    unit cell:
       6.425(3)  7.98(11) 18.657(7)       
      90.0      94.33(4)  90.0      
      V = 954(13) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749758!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 159(sub) 159(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:   2 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  3:   3 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  4:   4 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  5:   5 29(sub) 32(all), mP(34, 1)    4.89    8.41    6.13  90.55 102.78  90.90 pr:    245.84, r:     245.84
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTTSOLUTION  1:   6 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:   7 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  3:   8 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  4:   9 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  5:  10 29(sub) 32(all), mP(34, 1)    4.89    8.41    6.13  90.55 102.78  90.90 pr:    245.84, r:     245.84
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTTSOLUTION  1:  11 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  12 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  3:  13 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  4:  14 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  5:  15 29(sub) 32(all), mP(34, 1)    4.89    8.41    6.13  90.55 102.78  90.90 pr:    245.84, r:     245.84
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTTSOLUTION  1:  16 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  17 39(sub) 57(all), mC(14, 2)    6.57    7.41    9.46  89.71  93.89  89.35 pr:    229.71, r:     459.43
UM TTTSOLUTION  3:  18 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  4:  19 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  5:  20 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  6:  21 29(sub) 25(all), aP(44, 0)    3.75    4.23    8.85 101.58  94.37 106.79 pr:    130.11, r:     130.11
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  23 39(sub) 57(all), mC(14, 2)    6.57    7.41    9.46  89.71  93.89  89.35 pr:    229.71, r:     459.43
UM TTTSOLUTION  3:  24 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  4:  25 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  5:  26 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  6:  27 29(sub) 25(all), aP(44, 0)    3.75    4.23    8.85 101.58  94.37 106.79 pr:    130.11, r:     130.11
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTTSOLUTION  1:  28 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  29 39(sub) 57(all), mC(14, 2)    6.57    7.41    9.46  89.71  93.89  89.35 pr:    229.71, r:     459.43
UM TTTSOLUTION  3:  30 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  4:  31 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  5:  32 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  6:  33 29(sub) 25(all), aP(44, 0)    3.75    4.23    8.85 101.58  94.37 106.79 pr:    130.11, r:     130.11
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  35 39(sub) 57(all), mC(14, 2)    6.57    7.41    9.46  89.71  93.89  89.35 pr:    229.71, r:     459.43
UM TTTSOLUTION  3:  36 38(sub) 52(all), aP(44, 0)    6.96    9.47   10.66 113.17 103.11  92.69 pr:    622.38, r:     622.38
UM TTTSOLUTION  4:  37 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
UM TTTSOLUTION  5:  38 29(sub) 45(all), aP(31, 0)    6.56   10.64   28.30  87.80  87.70  79.22 pr:   1937.74, r:    1937.74
UM TTTSOLUTION  6:  39 29(sub) 25(all), aP(44, 0)    3.75    4.23    8.85 101.58  94.37 106.79 pr:    130.11, r:     130.11
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTTSOLUTION  1:  40 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  41 46(sub) 57(all), mC(14, 2)    6.55    7.50    9.46  90.05  94.13  89.59 pr:    231.63, r:     463.25
UM TTTSOLUTION  3:  42 42(sub) 53(all), aP(31, 0)    6.45   10.15   10.92  69.41  80.61  79.10 pr:    653.62, r:     653.62
UM TTTSOLUTION  4:  43 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  45 46(sub) 57(all), mC(14, 2)    6.55    7.50    9.46  90.05  94.13  89.59 pr:    231.63, r:     463.25
UM TTTSOLUTION  3:  46 42(sub) 53(all), aP(31, 0)    6.45   10.15   10.92  69.41  80.61  79.10 pr:    653.62, r:     653.62
UM TTTSOLUTION  4:  47 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
UM TTTSOLUTION  1:  48 40(sub) 60(all), aP(44, 0)   10.09   10.99   11.07 103.17  93.48 109.71 pr:   1112.43, r:    1112.43
UM TTTSOLUTION  2:  49 46(sub) 57(all), mC(14, 2)    6.55    7.50    9.46  90.05  94.13  89.59 pr:    231.63, r:     463.25
UM TTTSOLUTION  3:  50 42(sub) 53(all), aP(31, 0)    6.45   10.15   10.92  69.41  80.61  79.10 pr:    653.62, r:     653.62
UM TTTSOLUTION  4:  51 41(sub) 50(all), aP(44, 0)    5.08   10.86   13.21 106.09  94.20  90.54 pr:    698.70, r:     698.70
Peak table: 159(sub) 159(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.09    10.99    11.07   103.17    93.48   109.71 prim:   1112.43, red:    1112.43
Make subset: 0.00001
Make T-vectors: 0.01445
Make unit cell: 0.09207
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 47 obs out of 159 (total:159,skipped:0) (29.56%)
   UB - matrix:
      -0.000587   -0.002408    0.000007   (  0.000007    0.000035    0.000002 )
      -0.002281   -0.000641   -0.001444   (  0.000003    0.000015    0.000001 )
       0.001261   -0.000354   -0.001861   (  0.000002    0.000011    0.000001 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(4) 11.80(11)  10.63(4)       
      97.0(7)  94.7(3)   114.8(8)  
      V = 1173(12) 
UB fit with 47 obs out of 159 (total:159,skipped:0) (29.56%)
   UB - matrix:
      -0.000596   -0.002297   -0.000015   (  0.000003    0.000020    0.000005 )
      -0.002284   -0.000622   -0.001448   (  0.000004    0.000028    0.000007 )
       0.001230   -0.000030   -0.001922   (  0.000004    0.000028    0.000007 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(4) 11.80(11)  10.63(4)       
      97.0(7)  94.7(3)   114.8(8)  
      V = 1173(12) 
UB fit with 60 obs out of 159 (total:159,skipped:0) (37.74%)
   UB - matrix:
      -0.000596   -0.002284   -0.000015   (  0.000003    0.000015    0.000005 )
      -0.002287   -0.000605   -0.001451   (  0.000003    0.000018    0.000006 )
       0.001226    0.000001   -0.001928   (  0.000003    0.000015    0.000005 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.52(3) 11.87(8)  10.58(2)       
      96.1(4)  95.2(2)  115.0(5)  
      V = 1178(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 47 obs out of 159 (total:159,skipped:0) (29.56%)
   UB - matrix:
      -0.000596   -0.002297   -0.000015   (  0.000003    0.000020    0.000005 )
      -0.002284   -0.000622   -0.001448   (  0.000004    0.000028    0.000007 )
       0.001230   -0.000030   -0.001922   (  0.000004    0.000028    0.000007 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(4) 11.80(11)  10.63(4)       
      97.0(7)  94.7(3)   114.8(8)  
      V = 1173(12) 
   UB - matrix:
       0.000596    0.000015    0.002284   (  0.000003    0.000005    0.000015 )
       0.002287    0.001451    0.000605   (  0.000003    0.000006    0.000018 )
      -0.001226    0.001928   -0.000001   (  0.000003    0.000005    0.000015 )
   M - matrix:
       0.000007    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 159 (total:159,skipped:0) (38.36%)
    unit cell:
      10.52(3)  10.58(2) 11.87(8)       
      96.1(4)  115.0(5)  95.2(2)  
      V = 1178(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:38 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: 593 peaks in the peak location table
593 peak locations are merged to 164 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 164 unindexed peaks to the CrysAlis peak table (164 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:38 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...
343 peak differences on 71 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749758!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 343(sub) 343(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 343(sub) 343(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.13017
Make unit cell: 0.07371
Primitive unit cell refinement
UB fit with 40 obs out of 343 (total:343,skipped:0) (11.66%)
   UB - matrix:
      -0.000596   -0.002297   -0.000015   (  0.000003    0.000005    0.000015 )
      -0.002284   -0.000622   -0.001448   (  0.000003    0.000006    0.000018 )
       0.001230   -0.000030   -0.001922   (  0.000003    0.000005    0.000015 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.56(3) 11.97(8)   10.594(17)       
      96.8(3)  94.55(16) 115.6(5)    
      V = 1187(9) 
   UB - matrix:
       0.000604    0.000014    0.002273   (  0.000003    0.000004    0.000015 )
       0.002281    0.001451    0.000633   (  0.000004    0.000005    0.000018 )
      -0.001236    0.001927    0.000010   (  0.000002    0.000002    0.000009 )
   M - matrix:
       0.000007    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 343 (total:343,skipped:0) (11.66%)
    unit cell:
      10.56(3)  10.594(17) 11.97(8)        
      96.8(3)  115.6(5)    94.55(16) 
      V = 1187(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 1726749759!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  2:   2 27(sub) 50(all), aP(44, 0)    8.14   11.59   13.46  99.40  98.93 103.91 pr:   1190.95, r:    1190.95
Peak table: 164(sub) 164(all)
Best cell:    37 indexed, Niggli mP(33, 1):     6.57     7.41     9.45    89.52    94.16    90.54 prim:    458.76, red:     458.76
UM TTTSOLUTION  1:   3 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  2:   4 27(sub) 50(all), aP(44, 0)    8.14   11.59   13.46  99.40  98.93 103.91 pr:   1190.95, r:    1190.95
Peak table: 164(sub) 164(all)
Best cell:    37 indexed, Niggli mP(33, 1):     6.57     7.41     9.45    89.52    94.16    90.54 prim:    458.76, red:     458.76
UM TTTSOLUTION  1:   5 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  2:   6 27(sub) 50(all), aP(44, 0)    8.14   11.59   13.46  99.40  98.93 103.91 pr:   1190.95, r:    1190.95
Peak table: 164(sub) 164(all)
Best cell:    37 indexed, Niggli mP(33, 1):     6.57     7.41     9.45    89.52    94.16    90.54 prim:    458.76, red:     458.76
UM TTTSOLUTION  1:   7 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  2:   8 27(sub) 50(all), aP(44, 0)    8.14   11.59   13.46  99.40  98.93 103.91 pr:   1190.95, r:    1190.95
Peak table: 164(sub) 164(all)
Best cell:    37 indexed, Niggli mP(33, 1):     6.57     7.41     9.45    89.52    94.16    90.54 prim:    458.76, red:     458.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 31(sub) 59(all), mC(14, 2)    6.59    7.51    9.46  90.42  94.29  89.17 pr:    233.29, r:     466.58
UM TTTSOLUTION  2:  10 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  3:  11 35(sub) 55(all), aP(44, 0)    5.26   13.29   23.66  99.85  92.10  90.17 pr:   1629.87, r:    1629.87
UM TTTSOLUTION  4:  12 30(sub) 44(all), aP(31, 0)    6.58   12.56   15.53  87.55  78.11  84.83 pr:   1251.26, r:    1251.26
Peak table: 164(sub) 164(all)
Best cell:    31 indexed, Niggli mC(14, 2):     6.59     7.51     9.46    90.42    94.29    89.17 prim:    233.29, red:     466.58
UM TTTSOLUTION  1:  13 35(sub) 59(all), mC(14, 2)    6.55    7.50    9.45  90.12  94.07  89.73 pr:    231.59, r:     463.18
UM TTTSOLUTION  2:  14 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  3:  15 35(sub) 56(all), aP(44, 0)    4.98   10.48   18.03  95.74  94.98  96.17 pr:    926.00, r:     926.00
UM TTTSOLUTION  4:  16 35(sub) 55(all), aP(44, 0)    5.26   13.29   23.66  99.85  92.10  90.17 pr:   1629.87, r:    1629.87
UM TTTSOLUTION  5:  17 30(sub) 44(all), aP(31, 0)    6.58   12.56   15.53  87.55  78.11  84.83 pr:   1251.26, r:    1251.26
Peak table: 164(sub) 164(all)
Best cell:    35 indexed, Niggli mC(14, 2):     6.55     7.50     9.45    90.12    94.07    89.73 prim:    231.59, red:     463.18
UM TTTSOLUTION  1:  18 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  2:  19 37(sub) 59(all), mP(33, 1)    6.57    7.41    9.45  89.52  94.16  90.54 pr:    458.76, r:     458.76
UM TTTSOLUTION  3:  20 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  4:  21 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    48 indexed, Niggli mI(39, 2):    13.11     7.46    19.55    89.49   105.40    90.19 prim:    921.62, red:    1843.23
UM TTTSOLUTION  1:  22 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  23 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  3:  24 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  4:  25 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTTSOLUTION  1:  26 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  27 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  28 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  29 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  5:  30 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTTSOLUTION  1:  31 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  32 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  33 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  34 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  5:  35 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTTSOLUTION  1:  36 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  37 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  38 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  39 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  5:  40 39(sub) 58(all), aP(44, 0)    9.81   13.48   18.42 102.00 100.66  97.69 pr:   2303.48, r:    2303.48
UM TTTSOLUTION  6:  41 38(sub) 53(all), aP(31, 0)   10.44   14.57   21.15  83.47  78.56  71.54 pr:   2987.66, r:    2987.66
UM TTTSOLUTION  7:  42 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  44 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  45 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  46 46(sub) 63(all), mP(35, 1)   19.68    7.49   20.44  90.34 112.79  90.08 pr:   2778.54, r:    2778.54
UM TTTSOLUTION  5:  47 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  6:  48 39(sub) 58(all), aP(44, 0)    9.81   13.48   18.42 102.00 100.66  97.69 pr:   2303.48, r:    2303.48
UM TTTSOLUTION  7:  49 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTTSOLUTION  1:  50 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  51 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  52 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  53 46(sub) 63(all), mP(35, 1)   19.68    7.49   20.44  90.34 112.79  90.08 pr:   2778.54, r:    2778.54
UM TTTSOLUTION  5:  54 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  6:  55 39(sub) 58(all), aP(44, 0)    9.81   13.48   18.42 102.00 100.66  97.69 pr:   2303.48, r:    2303.48
UM TTTSOLUTION  7:  56 48(sub) 49(all), oC(40, 4)   20.43   48.30    7.44  89.34  90.05  90.24 pr:   3671.66, r:    7343.31
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  58 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  59 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  60 46(sub) 63(all), mP(35, 1)   19.68    7.49   20.44  90.34 112.79  90.08 pr:   2778.54, r:    2778.54
UM TTTSOLUTION  5:  61 38(sub) 60(all), aP(31, 0)    9.86   18.33   23.42  84.53  84.58  78.96 pr:   4125.34, r:    4125.34
UM TTTSOLUTION  6:  62 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  7:  63 39(sub) 58(all), aP(44, 0)    9.81   13.48   18.42 102.00 100.66  97.69 pr:   2303.48, r:    2303.48
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
UM TTTSOLUTION  1:  64 54(sub) 69(all), aP(31, 0)    9.90   10.47   14.60  71.91  73.66  84.31 pr:   1379.83, r:    1379.83
UM TTTSOLUTION  2:  65 49(sub) 64(all), mI(41, 2)    6.55    7.42   18.91  89.86  94.12  89.56 pr:    458.73, r:     917.46
UM TTTSOLUTION  3:  66 48(sub) 63(all), mI(39, 2)   13.11    7.46   19.55  89.49 105.40  90.19 pr:    921.62, r:    1843.23
UM TTTSOLUTION  4:  67 46(sub) 63(all), mP(35, 1)   19.68    7.49   20.44  90.34 112.79  90.08 pr:   2778.54, r:    2778.54
UM TTTSOLUTION  5:  68 38(sub) 60(all), aP(31, 0)    9.86   18.33   23.42  84.53  84.58  78.96 pr:   4125.34, r:    4125.34
UM TTTSOLUTION  6:  69 51(sub) 58(all), mI(27, 2)   20.43    7.56   26.17  90.57 112.72  89.75 pr:   1864.05, r:    3728.10
UM TTTSOLUTION  7:  70 39(sub) 58(all), aP(44, 0)    9.81   13.48   18.42 102.00 100.66  97.69 pr:   2303.48, r:    2303.48
Peak table: 164(sub) 164(all)
Best cell:    54 indexed, Niggli aP(31, 0):     9.90    10.47    14.60    71.91    73.66    84.31 prim:   1379.83, red:    1379.83
Make subset: 0.00001
Make T-vectors: 0.01538
Make unit cell: 0.16625
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 70 obs out of 164 (total:164,skipped:0) (42.68%)
   UB - matrix:
       0.002320    0.001167   -0.000578   (  0.000003    0.000004    0.000015 )
      -0.000620    0.000744    0.001546   (  0.000004    0.000005    0.000018 )
       0.001106   -0.002109    0.000890   (  0.000002    0.000002    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(6) 10.47(5) 14.60(6)       
      71.9(4)  73.6(5)  84.1(5)  
      V = 1389(13) 
UB fit with 70 obs out of 164 (total:164,skipped:0) (42.68%)
   UB - matrix:
       0.002302    0.001163   -0.000572   (  0.000019    0.000007    0.000009 )
      -0.000627    0.000740    0.001549   (  0.000016    0.000006    0.000007 )
       0.001098   -0.002112    0.000891   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(6) 10.47(5) 14.60(6)       
      71.9(4)  73.6(5)  84.1(5)  
      V = 1389(13) 
UB fit with 69 obs out of 164 (total:164,skipped:0) (42.07%)
   UB - matrix:
       0.002304    0.001164   -0.000572   (  0.000019    0.000007    0.000009 )
      -0.000630    0.000738    0.001551   (  0.000014    0.000006    0.000007 )
       0.001099   -0.002111    0.000891   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(6) 10.48(5) 14.60(6)       
      71.8(4)  73.5(4)  84.1(5)  
      V = 1388(13) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 70 obs out of 164 (total:164,skipped:0) (42.68%)
   UB - matrix:
       0.002302    0.001163   -0.000572   (  0.000019    0.000007    0.000009 )
      -0.000627    0.000740    0.001549   (  0.000016    0.000006    0.000007 )
       0.001098   -0.002112    0.000891   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(6) 10.47(5) 14.60(6)       
      71.9(4)  73.6(5)  84.1(5)  
      V = 1389(13) 
   UB - matrix:
       0.002304    0.001164   -0.000572   (  0.000019    0.000007    0.000009 )
      -0.000630    0.000738    0.001551   (  0.000014    0.000006    0.000007 )
       0.001099   -0.002111    0.000891   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 164 (total:164,skipped:0) (42.07%)
    unit cell:
       9.96(6) 10.48(5) 14.60(6)       
      71.8(4)  73.5(4)  84.1(5)  
      V = 1388(13) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:39 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: 614 peaks in the peak location table
614 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 14:42:39 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...
347 peak differences on 73 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749759!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 347(sub) 347(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 347(sub) 347(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.13540
Make unit cell: 0.05912
Primitive unit cell refinement
UB fit with 48 obs out of 347 (total:347,skipped:0) (13.83%)
   UB - matrix:
       0.002290    0.001159   -0.000566   (  0.000017    0.000007    0.000007 )
      -0.000616    0.000735    0.001546   (  0.000013    0.000005    0.000006 )
       0.001093   -0.002117    0.000889   (  0.000019    0.000007    0.000008 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.01(6) 10.47(5) 14.63(5)       
      71.8(4)  73.8(4)  84.1(4)  
      V = 1399(12) 
   UB - matrix:
       0.002287    0.001160   -0.000565   (  0.000017    0.000006    0.000007 )
      -0.000613    0.000734    0.001545   (  0.000012    0.000005    0.000005 )
       0.001099   -0.002119    0.000888   (  0.000017    0.000007    0.000007 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 347 (total:347,skipped:0) (13.83%)
    unit cell:
      10.01(6) 10.47(4) 14.64(5)       
      71.8(3)  73.9(4)  84.0(4)  
      V = 1400(11) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749759!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 44(sub) 61(all), aP(31, 0)    5.12    9.78   10.43  64.82  84.05  81.86 pr:    468.01, r:     468.01
UM TTTSOLUTION  2:   2 35(sub) 48(all), aP(31, 0)    6.59    9.81   10.01  74.10  76.47  77.83 pr:    597.80, r:     597.80
UM TTTSOLUTION  3:   3 33(sub) 45(all), aP(44, 0)    6.68    9.86   19.06  91.44  99.28 106.51 pr:   1184.42, r:    1184.42
Peak table: 168(sub) 168(all)
Best cell:    44 indexed, Niggli aP(31, 0):     5.12     9.78    10.43    64.82    84.05    81.86 prim:    468.01, red:     468.01
UM TTTSOLUTION  1:   4 42(sub) 65(all), mI(41, 2)    6.55    7.51   18.90  89.91  94.04  89.80 pr:    463.93, r:     927.87
UM TTTSOLUTION  2:   5 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  3:   6 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  4:   7 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  5:   8 41(sub) 61(all), aP(44, 0)   10.52   10.88   11.74 115.66  94.72 102.15 pr:   1160.45, r:    1160.45
UM TTTSOLUTION  6:   9 40(sub) 59(all), aP(44, 0)   10.03   10.54   10.91 117.61  91.68 109.68 pr:    938.78, r:     938.78
UM TTTSOLUTION  7:  10 43(sub) 58(all), aP(31, 0)   10.53   12.14   28.24  85.73  88.07  79.85 pr:   3544.12, r:    3544.12
Peak table: 168(sub) 168(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.55     7.51    18.90    89.91    94.04    89.80 prim:    463.93, red:     927.87
UM TTTSOLUTION  1:  11 42(sub) 65(all), mI(41, 2)    6.55    7.51   18.90  89.91  94.04  89.80 pr:    463.93, r:     927.87
UM TTTSOLUTION  2:  12 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  3:  13 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  4:  14 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  5:  15 41(sub) 61(all), aP(44, 0)   10.52   10.88   11.74 115.66  94.72 102.15 pr:   1160.45, r:    1160.45
UM TTTSOLUTION  6:  16 40(sub) 59(all), aP(44, 0)   10.03   10.54   10.91 117.61  91.68 109.68 pr:    938.78, r:     938.78
UM TTTSOLUTION  7:  17 43(sub) 58(all), aP(31, 0)   10.53   12.14   28.24  85.73  88.07  79.85 pr:   3544.12, r:    3544.12
Peak table: 168(sub) 168(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.55     7.51    18.90    89.91    94.04    89.80 prim:    463.93, red:     927.87
UM TTTSOLUTION  1:  18 42(sub) 65(all), mI(41, 2)    6.55    7.51   18.90  89.91  94.04  89.80 pr:    463.93, r:     927.87
UM TTTSOLUTION  2:  19 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  20 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  21 54(sub) 66(all), aP(44, 0)    6.52    7.73   18.88  90.16  94.43  91.55 pr:    948.27, r:     948.27
UM TTTSOLUTION  5:  22 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  23 41(sub) 61(all), aP(44, 0)   10.52   10.88   11.74 115.66  94.72 102.15 pr:   1160.45, r:    1160.45
UM TTTSOLUTION  7:  24 46(sub) 58(all), aP(31, 0)    9.95   11.11   22.53  88.29  84.02  69.76 pr:   2323.59, r:    2323.59
Peak table: 168(sub) 168(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.55     7.51    18.90    89.91    94.04    89.80 prim:    463.93, red:     927.87
UM TTTSOLUTION  1:  25 42(sub) 65(all), mI(41, 2)    6.55    7.51   18.90  89.91  94.04  89.80 pr:    463.93, r:     927.87
UM TTTSOLUTION  2:  26 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  27 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  28 54(sub) 66(all), aP(44, 0)    6.52    7.73   18.88  90.16  94.43  91.55 pr:    948.27, r:     948.27
UM TTTSOLUTION  5:  29 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  6:  30 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  7:  31 46(sub) 58(all), aP(31, 0)    9.95   11.11   22.53  88.29  84.02  69.76 pr:   2323.59, r:    2323.59
Peak table: 168(sub) 168(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.55     7.51    18.90    89.91    94.04    89.80 prim:    463.93, red:     927.87
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 42(sub) 65(all), mI(41, 2)    6.55    7.51   18.90  89.91  94.04  89.80 pr:    463.93, r:     927.87
UM TTTSOLUTION  2:  33 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  34 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  35 54(sub) 66(all), aP(44, 0)    6.52    7.73   18.88  90.16  94.43  91.55 pr:    948.27, r:     948.27
UM TTTSOLUTION  5:  36 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  6:  37 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  7:  38 46(sub) 58(all), aP(31, 0)    9.95   11.11   22.53  88.29  84.02  69.76 pr:   2323.59, r:    2323.59
Peak table: 168(sub) 168(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.55     7.51    18.90    89.91    94.04    89.80 prim:    463.93, red:     927.87
UM TTTSOLUTION  1:  39 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  40 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  41 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  42 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  43 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  44 44(sub) 60(all), mC(14, 2)    6.55    7.44    9.45  90.44  94.10  89.49 pr:    229.59, r:     459.19
UM TTTSOLUTION  7:  45 46(sub) 58(all), aP(31, 0)    9.95   11.11   22.53  88.29  84.02  69.76 pr:   2323.59, r:    2323.59
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTTSOLUTION  1:  46 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  47 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  48 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  49 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  50 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  51 44(sub) 60(all), mC(14, 2)    6.55    7.44    9.45  90.44  94.10  89.49 pr:    229.59, r:     459.19
UM TTTSOLUTION  7:  52 46(sub) 58(all), aP(31, 0)    9.95   11.11   22.53  88.29  84.02  69.76 pr:   2323.59, r:    2323.59
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTTSOLUTION  1:  53 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  54 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  55 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  56 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  57 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  58 44(sub) 60(all), mC(14, 2)    6.55    7.44    9.45  90.44  94.10  89.49 pr:    229.59, r:     459.19
UM TTTSOLUTION  7:  59 46(sub) 58(all), aP(31, 0)    9.95   11.11   22.53  88.29  84.02  69.76 pr:   2323.59, r:    2323.59
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTTSOLUTION  1:  60 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  61 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  62 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  63 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  64 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  65 38(sub) 61(all), aP(44, 0)   10.48   11.50   17.04  91.44  96.63 114.41 pr:   1851.07, r:    1851.07
UM TTTSOLUTION  7:  66 44(sub) 60(all), mC(14, 2)    6.55    7.44    9.45  90.44  94.10  89.49 pr:    229.59, r:     459.19
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  67 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  68 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  69 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  70 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  71 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  72 38(sub) 61(all), aP(44, 0)   10.48   11.50   17.04  91.44  96.63 114.41 pr:   1851.07, r:    1851.07
UM TTTSOLUTION  7:  73 44(sub) 60(all), mC(14, 2)    6.55    7.44    9.45  90.44  94.10  89.49 pr:    229.59, r:     459.19
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTTSOLUTION  1:  74 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  75 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  76 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  77 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  78 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  79 39(sub) 62(all), aP(44, 0)   15.00   21.41   30.99  92.80  91.99 108.89 pr:   9388.90, r:    9388.90
UM TTTSOLUTION  7:  80 48(sub) 61(all), aP(31, 0)    6.55   10.44   14.96  69.95  79.57  75.94 pr:    926.66, r:     926.66
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  81 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  82 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  83 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  84 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  85 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  86 39(sub) 62(all), aP(44, 0)   15.00   21.41   30.99  92.80  91.99 108.89 pr:   9388.90, r:    9388.90
UM TTTSOLUTION  7:  87 48(sub) 61(all), aP(31, 0)    6.55   10.44   14.96  69.95  79.57  75.94 pr:    926.66, r:     926.66
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
UM TTTSOLUTION  1:  88 52(sub) 66(all), mI(41, 2)    6.55    7.46   18.89  89.86  94.22  90.23 pr:    460.46, r:     920.92
UM TTTSOLUTION  2:  89 47(sub) 66(all), aP(31, 0)    7.78   13.70   14.58  83.70  75.34  74.28 pr:   1446.45, r:    1446.45
UM TTTSOLUTION  3:  90 48(sub) 66(all), aP(31, 0)    8.31   13.69   14.46  84.12  78.53  77.35 pr:   1570.79, r:    1570.79
UM TTTSOLUTION  4:  91 47(sub) 64(all), aP(44, 0)   10.48   10.50   11.75 114.71  94.12  96.20 pr:   1158.24, r:    1158.24
UM TTTSOLUTION  5:  92 43(sub) 62(all), aP(31, 0)   10.01   17.40   18.12  64.25  84.55  81.34 pr:   2810.24, r:    2810.24
UM TTTSOLUTION  6:  93 39(sub) 62(all), aP(44, 0)   15.00   21.41   30.99  92.80  91.99 108.89 pr:   9388.90, r:    9388.90
UM TTTSOLUTION  7:  94 48(sub) 61(all), aP(31, 0)    6.55   10.44   14.96  69.95  79.57  75.94 pr:    926.66, r:     926.66
Peak table: 168(sub) 168(all)
Best cell:    52 indexed, Niggli mI(41, 2):     6.55     7.46    18.89    89.86    94.22    90.23 prim:    460.46, red:     920.92
Make subset: 0.00003
Make T-vectors: 0.01523
Make unit cell: 0.21462
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 168 (total:168,skipped:0) (38.10%)
   UB - matrix:
       0.001148   -0.002882   -0.000600   (  0.000017    0.000006    0.000007 )
       0.002474    0.002167   -0.002287   (  0.000012    0.000005    0.000005 )
       0.002891   -0.000247    0.001228   (  0.000017    0.000007    0.000007 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(12)  7.50(5) 10.49(3)       
      68.8(5)    75.6(2)  89.9(3)  
      V = 464(4) 
UB fit with 64 obs out of 168 (total:168,skipped:0) (38.10%)
   UB - matrix:
       0.001156   -0.002863   -0.000594   (  0.000004    0.000028    0.000003 )
       0.002470    0.002179   -0.002289   (  0.000003    0.000018    0.000002 )
       0.002887   -0.000236    0.001222   (  0.000003    0.000019    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(12)  7.50(5) 10.49(3)       
      68.8(5)    75.6(2)  89.9(3)  
      V = 464(4) 
UB fit with 64 obs out of 168 (total:168,skipped:0) (38.10%)
   UB - matrix:
       0.001156   -0.002863   -0.000594   (  0.000004    0.000028    0.000003 )
       0.002470    0.002179   -0.002289   (  0.000003    0.000018    0.000002 )
       0.002887   -0.000236    0.001222   (  0.000003    0.000019    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(12)  7.50(5) 10.49(3)       
      68.8(5)    75.6(2)  89.9(3)  
      V = 464(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 64 obs out of 168 (total:168,skipped:0) (38.10%)
   UB - matrix:
       0.001156   -0.002863   -0.000594   (  0.000004    0.000028    0.000003 )
       0.002470    0.002179   -0.002289   (  0.000003    0.000018    0.000002 )
       0.002887   -0.000236    0.001222   (  0.000003    0.000019    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(12)  7.50(5) 10.49(3)       
      68.8(5)    75.6(2)  89.9(3)  
      V = 464(4) 
   No constraint
   UB - matrix:
       0.000860   -0.003160   -0.000297   (  0.000005    0.000027    0.000002 )
       0.001326    0.001034   -0.001145   (  0.000003    0.000019    0.000001 )
       0.003499    0.000374    0.000611   (  0.000004    0.000022    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000860   -0.003160   -0.000297   (  0.000005    0.000027    0.000002 )
       0.001326    0.001034   -0.001145   (  0.000003    0.000019    0.000001 )
       0.003499    0.000374    0.000611   (  0.000004    0.000022    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 65 obs out of 168 (total:168,skipped:0) (38.69%)
    unit cell:
       6.555(13)  7.50(5)  18.91(4)       
      89.8(3)    94.10(18) 89.8(4)  
      V = 927(7) 
    unit cell:
       6.585(7)  7.4(3)  18.952(17)       
      90.0      94.03(8) 90.0       
      V = 927(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:40 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:40 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: 633 peaks in the peak location table
633 peak locations are merged to 174 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 174 unindexed peaks to the CrysAlis peak table (174 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:40 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...
355 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 1726749760!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 355(sub) 355(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.15401
Make unit cell: 0.07553
Primitive unit cell refinement
UB fit with 36 obs out of 355 (total:355,skipped:0) (10.14%)
   UB - matrix:
       0.001156   -0.002863   -0.000594   (  0.000005    0.000027    0.000002 )
       0.002470    0.002179   -0.002289   (  0.000003    0.000019    0.000001 )
       0.002887   -0.000236    0.001222   (  0.000004    0.000022    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(18)  7.59(7) 10.48(5)       
      69.2(6)    75.8(3)  90.2(5)  
      V = 470(5) 
   No constraint
   UB - matrix:
       0.000857   -0.003113   -0.000297   (  0.000008    0.000036    0.000003 )
       0.001333    0.001012   -0.001140   (  0.000003    0.000013    0.000001 )
       0.003497    0.000399    0.000613   (  0.000005    0.000023    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000857   -0.003113   -0.000297   (  0.000008    0.000036    0.000003 )
       0.001333    0.001012   -0.001140   (  0.000003    0.000013    0.000001 )
       0.003497    0.000399    0.000613   (  0.000005    0.000023    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 37 obs out of 355 (total:355,skipped:0) (10.42%)
    unit cell:
       6.555(15)  7.61(7)  18.95(4)       
      90.2(3)    94.17(18) 90.3(4)  
      V = 943(10) 
    unit cell:
       6.446(6)  7.84(16) 18.716(14)       
      90.0      94.28(8)  90.0       
      V = 943(19) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749760!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 46(sub) 72(all), aP(31, 0)   10.15   10.47   14.47  71.12  72.37  83.71 pr:   1387.24, r:    1387.24
Peak table: 174(sub) 174(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.15    10.47    14.47    71.12    72.37    83.71 prim:   1387.24, red:    1387.24
UM TTTSOLUTION  1:   2 46(sub) 72(all), aP(31, 0)   10.15   10.47   14.47  71.12  72.37  83.71 pr:   1387.24, r:    1387.24
Peak table: 174(sub) 174(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.15    10.47    14.47    71.12    72.37    83.71 prim:   1387.24, red:    1387.24
UM TTTSOLUTION  1:   3 46(sub) 72(all), aP(31, 0)   10.15   10.47   14.47  71.12  72.37  83.71 pr:   1387.24, r:    1387.24
UM TTTSOLUTION  2:   4 46(sub) 49(all), aP(44, 0)    6.07    9.48    9.69  90.30 104.22  95.23 pr:    537.45, r:     537.45
Peak table: 174(sub) 174(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.15    10.47    14.47    71.12    72.37    83.71 prim:   1387.24, red:    1387.24
UM TTTSOLUTION  1:   5 46(sub) 72(all), aP(31, 0)   10.15   10.47   14.47  71.12  72.37  83.71 pr:   1387.24, r:    1387.24
UM TTTSOLUTION  2:   6 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:   7 42(sub) 64(all), aP(31, 0)    9.93   15.14   19.55  76.57  80.02  78.42 pr:   2775.73, r:    2775.73
UM TTTSOLUTION  4:   8 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
UM TTTSOLUTION  5:   9 45(sub) 63(all), aP(31, 0)    5.09    9.65   19.44  76.92  84.12  82.23 pr:    919.03, r:     919.03
UM TTTSOLUTION  6:  10 43(sub) 63(all), aP(31, 0)   15.17   15.18   18.72  75.62  86.64  84.60 pr:   4155.41, r:    4155.41
UM TTTSOLUTION  7:  11 40(sub) 61(all), aP(31, 0)    6.47    9.46   11.61  88.25  77.20  85.65 pr:    690.30, r:     690.30
Peak table: 174(sub) 174(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.15    10.47    14.47    71.12    72.37    83.71 prim:   1387.24, red:    1387.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 46(sub) 72(all), aP(31, 0)   10.15   10.47   14.47  71.12  72.37  83.71 pr:   1387.24, r:    1387.24
UM TTTSOLUTION  2:  13 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  14 42(sub) 64(all), aP(31, 0)    9.93   15.14   19.55  76.57  80.02  78.42 pr:   2775.73, r:    2775.73
UM TTTSOLUTION  4:  15 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
UM TTTSOLUTION  5:  16 45(sub) 63(all), aP(31, 0)    5.09    9.65   19.44  76.92  84.12  82.23 pr:    919.03, r:     919.03
UM TTTSOLUTION  6:  17 43(sub) 63(all), aP(31, 0)   15.17   15.18   18.72  75.62  86.64  84.60 pr:   4155.41, r:    4155.41
UM TTTSOLUTION  7:  18 40(sub) 61(all), aP(31, 0)    6.47    9.46   11.61  88.25  77.20  85.65 pr:    690.30, r:     690.30
Peak table: 174(sub) 174(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.15    10.47    14.47    71.12    72.37    83.71 prim:   1387.24, red:    1387.24
UM TTTSOLUTION  1:  19 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  20 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  21 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  22 45(sub) 65(all), aP(31, 0)   13.10   15.16   20.30  71.05  86.12  75.09 pr:   3683.62, r:    3683.62
UM TTTSOLUTION  5:  23 42(sub) 64(all), aP(31, 0)    9.93   15.14   19.55  76.57  80.02  78.42 pr:   2775.73, r:    2775.73
UM TTTSOLUTION  6:  24 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
UM TTTSOLUTION  7:  25 45(sub) 63(all), aP(31, 0)    5.09    9.65   19.44  76.92  84.12  82.23 pr:    919.03, r:     919.03
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTTSOLUTION  1:  26 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  27 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  28 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  29 45(sub) 65(all), aP(31, 0)   13.10   15.16   20.30  71.05  86.12  75.09 pr:   3683.62, r:    3683.62
UM TTTSOLUTION  5:  30 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  6:  31 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
UM TTTSOLUTION  7:  32 45(sub) 63(all), aP(31, 0)    5.09    9.65   19.44  76.92  84.12  82.23 pr:    919.03, r:     919.03
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTTSOLUTION  1:  33 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  34 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  35 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  36 45(sub) 65(all), aP(31, 0)   13.10   15.16   20.30  71.05  86.12  75.09 pr:   3683.62, r:    3683.62
UM TTTSOLUTION  5:  37 43(sub) 64(all), aP(31, 0)    9.95   15.13   19.55  76.50  80.15  78.36 pr:   2779.19, r:    2779.19
UM TTTSOLUTION  6:  38 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  7:  39 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTTSOLUTION  1:  40 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  41 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  42 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  43 50(sub) 65(all), aP(31, 0)   13.10   15.19   20.33  71.29  86.06  75.19 pr:   3703.13, r:    3703.13
UM TTTSOLUTION  5:  44 43(sub) 64(all), aP(31, 0)    9.95   15.13   19.55  76.50  80.15  78.36 pr:   2779.19, r:    2779.19
UM TTTSOLUTION  6:  45 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  7:  46 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  48 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  49 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  50 50(sub) 65(all), aP(31, 0)   13.10   15.19   20.33  71.29  86.06  75.19 pr:   3703.13, r:    3703.13
UM TTTSOLUTION  5:  51 43(sub) 64(all), aP(31, 0)    9.95   15.13   19.55  76.50  80.15  78.36 pr:   2779.19, r:    2779.19
UM TTTSOLUTION  6:  52 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  7:  53 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTTSOLUTION  1:  54 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  55 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  56 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  57 50(sub) 65(all), aP(31, 0)   13.10   15.19   20.33  71.29  86.06  75.19 pr:   3703.13, r:    3703.13
UM TTTSOLUTION  5:  58 43(sub) 64(all), aP(31, 0)    9.95   15.13   19.55  76.50  80.15  78.36 pr:   2779.19, r:    2779.19
UM TTTSOLUTION  6:  59 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  7:  60 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  62 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  63 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  64 50(sub) 65(all), aP(31, 0)   13.10   15.19   20.33  71.29  86.06  75.19 pr:   3703.13, r:    3703.13
UM TTTSOLUTION  5:  65 43(sub) 64(all), aP(31, 0)    9.95   15.13   19.55  76.50  80.15  78.36 pr:   2779.19, r:    2779.19
UM TTTSOLUTION  6:  66 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  7:  67 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
UM TTTSOLUTION  1:  68 51(sub) 73(all), aP(31, 0)    9.87   10.52   14.63  72.42  73.61  83.68 pr:   1389.02, r:    1389.02
UM TTTSOLUTION  2:  69 51(sub) 68(all), mI(41, 2)    6.55    7.50   18.91  89.97  94.14  89.37 pr:    463.08, r:     926.16
UM TTTSOLUTION  3:  70 49(sub) 66(all), aP(44, 0)    9.89   14.62   17.29 101.38  97.83 106.41 pr:   2300.85, r:    2300.85
UM TTTSOLUTION  4:  71 50(sub) 65(all), aP(31, 0)   13.10   15.19   20.33  71.29  86.06  75.19 pr:   3703.13, r:    3703.13
UM TTTSOLUTION  5:  72 43(sub) 64(all), aP(31, 0)    9.95   15.13   19.55  76.50  80.15  78.36 pr:   2779.19, r:    2779.19
UM TTTSOLUTION  6:  73 43(sub) 64(all), aP(44, 0)   22.69   23.44   24.90 102.85 107.47 108.61 pr:  11200.00, r:   11200.00
UM TTTSOLUTION  7:  74 39(sub) 63(all), mC(14, 2)    6.54    7.25    9.46  89.34  94.09  89.69 pr:    223.69, r:     447.37
Peak table: 174(sub) 174(all)
Best cell:    51 indexed, Niggli aP(31, 0):     9.87    10.52    14.63    72.42    73.61    83.68 prim:   1389.02, red:    1389.02
Make subset: 0.00002
Make T-vectors: 0.01534
Make unit cell: 0.15749
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
       0.002304    0.001167   -0.000569   (  0.000008    0.000036    0.000003 )
      -0.000632    0.000735    0.001552   (  0.000003    0.000013    0.000001 )
       0.001150   -0.002091    0.000863   (  0.000005    0.000023    0.000002 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.01(7) 10.49(6) 14.59(6)       
      71.9(4)  73.6(5)  83.9(5)  
      V = 1396(14) 
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
       0.002287    0.001159   -0.000564   (  0.000023    0.000009    0.000010 )
      -0.000633    0.000737    0.001552   (  0.000014    0.000005    0.000006 )
       0.001095   -0.002111    0.000891   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.01(7) 10.49(6) 14.59(6)       
      71.9(4)  73.6(5)  83.9(5)  
      V = 1396(14) 
UB fit with 73 obs out of 174 (total:174,skipped:0) (41.95%)
   UB - matrix:
       0.002294    0.001162   -0.000567   (  0.000021    0.000008    0.000009 )
      -0.000632    0.000737    0.001552   (  0.000014    0.000005    0.000006 )
       0.001093   -0.002112    0.000893   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.00(7) 10.48(5) 14.59(6)       
      71.8(4)  73.5(5)  84.1(5)  
      V = 1393(13) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
       0.002287    0.001159   -0.000564   (  0.000023    0.000009    0.000010 )
      -0.000633    0.000737    0.001552   (  0.000014    0.000005    0.000006 )
       0.001095   -0.002111    0.000891   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.01(7) 10.49(6) 14.59(6)       
      71.9(4)  73.6(5)  83.9(5)  
      V = 1396(14) 
   UB - matrix:
       0.002294    0.001162   -0.000567   (  0.000021    0.000008    0.000009 )
      -0.000632    0.000737    0.001552   (  0.000014    0.000005    0.000006 )
       0.001093   -0.002112    0.000893   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 72 obs out of 174 (total:174,skipped:0) (41.38%)
    unit cell:
       10.00(7) 10.48(5) 14.59(6)       
      71.8(4)  73.5(5)  84.1(5)  
      V = 1393(13) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:41 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: 649 peaks in the peak location table
649 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 14:42:41 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...
357 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 1726749761!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.13771
Make unit cell: 0.06495
Primitive unit cell refinement
UB fit with 44 obs out of 357 (total:357,skipped:0) (12.32%)
   UB - matrix:
       0.002272    0.001154   -0.000557   (  0.000018    0.000007    0.000008 )
      -0.000608    0.000736    0.001542   (  0.000012    0.000004    0.000005 )
       0.001067   -0.002120    0.000899   (  0.000019    0.000007    0.000008 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.11(6) 10.47(5) 14.63(5)       
      71.7(4)  74.1(4)  84.4(4)  
      V = 1414(12) 
   UB - matrix:
       0.002269    0.001155   -0.000557   (  0.000017    0.000007    0.000008 )
      -0.000604    0.000735    0.001541   (  0.000011    0.000004    0.000005 )
       0.001072   -0.002122    0.000899   (  0.000018    0.000007    0.000008 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 357 (total:357,skipped:0) (11.76%)
    unit cell:
      10.11(6) 10.47(5) 14.63(4)       
      71.7(3)  74.2(4)  84.3(4)  
      V = 1414(11) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749761!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
Peak table: 177(sub) 177(all)
Best cell:    42 indexed, Niggli aP(31, 0):     5.53     8.72    10.15    81.94    75.05    82.26 prim:    465.54, red:     465.54
UM TTTSOLUTION  1:   2 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
Peak table: 177(sub) 177(all)
Best cell:    42 indexed, Niggli aP(31, 0):     5.53     8.72    10.15    81.94    75.05    82.26 prim:    465.54, red:     465.54
UM TTTSOLUTION  1:   3 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
UM TTTSOLUTION  2:   4 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  3:   5 32(sub) 63(all), aP(44, 0)    9.71   10.05   11.12 110.64 110.18  97.27 pr:    914.42, r:     914.42
UM TTTSOLUTION  4:   6 36(sub) 55(all), aP(44, 0)   10.53   11.99   29.57  91.70  95.95  99.65 pr:   3655.51, r:    3655.51
Peak table: 177(sub) 177(all)
Best cell:    42 indexed, Niggli aP(31, 0):     5.53     8.72    10.15    81.94    75.05    82.26 prim:    465.54, red:     465.54
UM TTTSOLUTION  1:   7 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  2:   8 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  3:   9 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  4:  10 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
UM TTTSOLUTION  5:  11 41(sub) 60(all), aP(31, 0)   17.19   19.70   20.34  81.39  76.60  85.13 pr:   6616.21, r:    6616.21
UM TTTSOLUTION  6:  12 37(sub) 56(all), aP(31, 0)   12.01   18.67   23.34  88.65  81.43  76.54 pr:   5032.79, r:    5032.79
UM TTTSOLUTION  7:  13 36(sub) 55(all), aP(44, 0)   10.53   11.99   29.57  91.70  95.95  99.65 pr:   3655.51, r:    3655.51
Peak table: 177(sub) 177(all)
Best cell:    47 indexed, Niggli aP(44, 0):    10.52    12.04    17.31    90.27   105.58    99.65 prim:   2079.29, red:    2079.29
UM TTTSOLUTION  1:  14 45(sub) 64(all), aP(31, 0)    6.54   10.47   14.84  69.59  79.03  75.99 pr:    917.05, r:     917.05
UM TTTSOLUTION  2:  15 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  16 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  17 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  5:  18 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  6:  19 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  7:  20 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
Peak table: 177(sub) 177(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.54    10.47    14.84    69.59    79.03    75.99 prim:    917.05, red:     917.05
UM TTTSOLUTION  1:  21 45(sub) 64(all), aP(31, 0)    6.54   10.47   14.84  69.59  79.03  75.99 pr:    917.05, r:     917.05
UM TTTSOLUTION  2:  22 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  23 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  24 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  5:  25 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  6:  26 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  7:  27 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
Peak table: 177(sub) 177(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.54    10.47    14.84    69.59    79.03    75.99 prim:    917.05, red:     917.05
UM TTTSOLUTION  1:  28 45(sub) 64(all), aP(31, 0)    6.54   10.47   14.84  69.59  79.03  75.99 pr:    917.05, r:     917.05
UM TTTSOLUTION  2:  29 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  30 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  31 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  5:  32 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  6:  33 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  7:  34 42(sub) 61(all), aP(31, 0)    5.53    8.72   10.15  81.94  75.05  82.26 pr:    465.54, r:     465.54
Peak table: 177(sub) 177(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.54    10.47    14.84    69.59    79.03    75.99 prim:    917.05, red:     917.05
UM TTTSOLUTION  1:  35 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  2:  36 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  37 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  38 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  5:  39 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  6:  40 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  7:  41 49(sub) 62(all), aP(31, 0)   10.49   13.13   14.82  79.90  69.75  75.45 pr:   1844.21, r:    1844.21
Peak table: 177(sub) 177(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.57    10.48    14.92    69.99    80.35    75.33 prim:    929.80, red:     929.80
UM TTTSOLUTION  1:  42 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  2:  43 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  44 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  45 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  5:  46 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  6:  47 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  7:  48 49(sub) 62(all), aP(31, 0)   10.49   13.13   14.82  79.90  69.75  75.45 pr:   1844.21, r:    1844.21
Peak table: 177(sub) 177(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.57    10.48    14.92    69.99    80.35    75.33 prim:    929.80, red:     929.80
UM TTTSOLUTION  1:  49 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  2:  50 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  51 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  52 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  5:  53 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  6:  54 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
UM TTTSOLUTION  7:  55 49(sub) 62(all), aP(31, 0)   10.49   13.13   14.82  79.90  69.75  75.45 pr:   1844.21, r:    1844.21
Peak table: 177(sub) 177(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.57    10.48    14.92    69.99    80.35    75.33 prim:    929.80, red:     929.80
UM TTTSOLUTION  1:  56 45(sub) 64(all), aP(31, 0)    4.92   10.08   10.53  63.85  83.97  83.04 pr:    464.26, r:     464.26
UM TTTSOLUTION  2:  57 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  58 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  59 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  5:  60 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  6:  61 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  7:  62 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
Peak table: 177(sub) 177(all)
Best cell:    45 indexed, Niggli aP(31, 0):     4.92    10.08    10.53    63.85    83.97    83.04 prim:    464.26, red:     464.26
UM TTTSOLUTION  1:  63 45(sub) 64(all), aP(31, 0)    4.92   10.08   10.53  63.85  83.97  83.04 pr:    464.26, r:     464.26
UM TTTSOLUTION  2:  64 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  65 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  66 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  5:  67 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  6:  68 48(sub) 63(all), aP(31, 0)   13.67   14.59   14.93  75.30  74.24  88.22 pr:   2769.65, r:    2769.65
UM TTTSOLUTION  7:  69 43(sub) 62(all), aP(44, 0)   10.54   12.03   12.03 103.58 105.87  99.77 pr:   1379.82, r:    1379.82
Peak table: 177(sub) 177(all)
Best cell:    45 indexed, Niggli aP(31, 0):     4.92    10.08    10.53    63.85    83.97    83.04 prim:    464.26, red:     464.26
UM TTTSOLUTION  1:  70 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2:  71 51(sub) 66(all), aP(31, 0)    9.94   10.46   15.11  87.62  78.44  64.52 pr:   1387.21, r:    1387.21
UM TTTSOLUTION  3:  72 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4:  73 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5:  74 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6:  75 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7:  76 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTTSOLUTION  1:  77 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2:  78 51(sub) 66(all), aP(31, 0)    9.94   10.46   15.11  87.62  78.44  64.52 pr:   1387.21, r:    1387.21
UM TTTSOLUTION  3:  79 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4:  80 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5:  81 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6:  82 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7:  83 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTTSOLUTION  1:  84 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2:  85 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3:  86 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4:  87 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  5:  88 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  6:  89 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  7:  90 45(sub) 62(all), aP(31, 0)   11.14   14.60   14.88  75.18  89.68  80.48 pr:   2306.86, r:    2306.86
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTTSOLUTION  1:  91 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2:  92 51(sub) 66(all), aP(31, 0)    9.94   10.46   15.11  87.62  78.44  64.52 pr:   1387.21, r:    1387.21
UM TTTSOLUTION  3:  93 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4:  94 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5:  95 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6:  96 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7:  97 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  98 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2:  99 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3: 100 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4: 101 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  5: 102 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  6: 103 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  7: 104 45(sub) 62(all), aP(31, 0)   11.14   14.60   14.88  75.18  89.68  80.48 pr:   2306.86, r:    2306.86
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTTSOLUTION  1: 105 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2: 106 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3: 107 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4: 108 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  5: 109 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  6: 110 43(sub) 64(all), aP(31, 0)   14.62   14.88   23.37  71.91  76.27  75.17 pr:   4600.83, r:    4600.83
UM TTTSOLUTION  7: 111 45(sub) 62(all), aP(31, 0)   11.14   14.60   14.88  75.18  89.68  80.48 pr:   2306.86, r:    2306.86
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 112 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2: 113 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3: 114 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4: 115 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  5: 116 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  6: 117 46(sub) 63(all), aP(31, 0)   14.61   14.88   26.27  89.37  87.67  74.98 pr:   5510.10, r:    5510.10
UM TTTSOLUTION  7: 118 48(sub) 62(all), aP(31, 0)   10.49   13.12   14.82  79.80  69.75  75.52 pr:   1842.99, r:    1842.99
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTTSOLUTION  1: 119 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2: 120 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  3: 121 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  4: 122 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  5: 123 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  6: 124 46(sub) 63(all), aP(31, 0)   14.61   14.88   26.27  89.37  87.67  74.98 pr:   5510.10, r:    5510.10
UM TTTSOLUTION  7: 125 48(sub) 62(all), aP(31, 0)   10.49   13.12   14.82  79.80  69.75  75.52 pr:   1842.99, r:    1842.99
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 126 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
UM TTTSOLUTION  2: 127 55(sub) 66(all), aP(31, 0)   10.07   10.49   15.09  87.65  78.67  64.13 pr:   1405.59, r:    1405.59
UM TTTSOLUTION  3: 128 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4: 129 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5: 130 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6: 131 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7: 132 46(sub) 63(all), aP(31, 0)   14.61   14.88   26.27  89.37  87.67  74.98 pr:   5510.10, r:    5510.10
Peak table: 177(sub) 177(all)
Best cell:    52 indexed, Niggli aP(31, 0):     4.91    10.17    10.52    63.83    84.08    82.65 prim:    466.95, red:     466.95
UM TTTSOLUTION  1: 133 47(sub) 64(all), aP(44, 0)    5.08    5.23    9.49  90.20  94.55 100.77 pr:    246.97, r:     246.97
UM TTTSOLUTION  2: 134 55(sub) 66(all), aP(31, 0)   10.07   10.49   15.09  87.65  78.67  64.13 pr:   1405.59, r:    1405.59
UM TTTSOLUTION  3: 135 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4: 136 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5: 137 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6: 138 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7: 139 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
Peak table: 177(sub) 177(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.08     5.23     9.49    90.20    94.55   100.77 prim:    246.97, red:     246.97
UM TTTSOLUTION  1: 140 47(sub) 64(all), aP(44, 0)    5.08    5.23    9.49  90.20  94.55 100.77 pr:    246.97, r:     246.97
UM TTTSOLUTION  2:   1 55(sub) 66(all), aP(31, 0)   10.07   10.49   15.09  87.65  78.67  64.13 pr:   1405.59, r:    1405.59
UM TTTSOLUTION  3:   2 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4:   3 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5:   4 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6:   5 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7:   6 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
Peak table: 177(sub) 177(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.08     5.23     9.49    90.20    94.55   100.77 prim:    246.97, red:     246.97
UM TTTSOLUTION  1:   7 47(sub) 64(all), aP(44, 0)    5.08    5.23    9.49  90.20  94.55 100.77 pr:    246.97, r:     246.97
UM TTTSOLUTION  2:   8 55(sub) 66(all), aP(31, 0)   10.07   10.49   15.09  87.65  78.67  64.13 pr:   1405.59, r:    1405.59
UM TTTSOLUTION  3:   9 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4:  10 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5:  11 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6:  12 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7:  13 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
Peak table: 177(sub) 177(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.08     5.23     9.49    90.20    94.55   100.77 prim:    246.97, red:     246.97
UM TTTSOLUTION  1:  14 47(sub) 64(all), aP(44, 0)    5.08    5.23    9.49  90.20  94.55 100.77 pr:    246.97, r:     246.97
UM TTTSOLUTION  2:  15 55(sub) 66(all), aP(31, 0)   10.07   10.49   15.09  87.65  78.67  64.13 pr:   1405.59, r:    1405.59
UM TTTSOLUTION  3:  16 47(sub) 66(all), aP(44, 0)   10.52   12.04   17.31  90.27 105.58  99.65 pr:   2079.29, r:    2079.29
UM TTTSOLUTION  4:  17 49(sub) 66(all), aP(44, 0)   10.49   10.54   11.71  95.20 114.62  95.65 pr:   1159.40, r:    1159.40
UM TTTSOLUTION  5:  18 53(sub) 65(all), aP(31, 0)   13.65   14.59   14.95  75.07  74.42  83.92 pr:   2769.12, r:    2769.12
UM TTTSOLUTION  6:  19 50(sub) 65(all), aP(31, 0)    6.57   10.48   14.92  69.99  80.35  75.33 pr:    929.80, r:     929.80
UM TTTSOLUTION  7:  20 52(sub) 64(all), aP(31, 0)    4.91   10.17   10.52  63.83  84.08  82.65 pr:    466.95, r:     466.95
Peak table: 177(sub) 177(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.08     5.23     9.49    90.20    94.55   100.77 prim:    246.97, red:     246.97
Make subset: 0.00003
Make T-vectors: 0.02717
Make unit cell: 0.40546
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 177 (total:177,skipped:0) (36.16%)
   UB - matrix:
       0.002140   -0.003850    0.000608   (  0.000017    0.000007    0.000008 )
      -0.002217   -0.000447    0.002280   (  0.000011    0.000004    0.000005 )
      -0.003997   -0.002972   -0.001212   (  0.000018    0.000007    0.000008 )
   M - matrix:
       0.000026    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000026    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.98(3)  5.01(4)  9.46(3)       
      92.5(4)  92.8(4)  97.8(6)  
      V = 233(2) 
UB fit with 64 obs out of 177 (total:177,skipped:0) (36.16%)
   UB - matrix:
       0.002292   -0.004005    0.000597   (  0.000030    0.000036    0.000003 )
      -0.002349   -0.000300    0.002288   (  0.000018    0.000022    0.000002 )
      -0.003896   -0.003085   -0.001219   (  0.000044    0.000053    0.000005 )
   M - matrix:
       0.000026    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000026    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.98(3)  5.01(4)  9.46(3)       
      92.5(4)  92.8(4)  97.8(6)  
      V = 233(2) 
UB fit with 64 obs out of 177 (total:177,skipped:0) (36.16%)
   UB - matrix:
       0.002292   -0.004005    0.000597   (  0.000030    0.000036    0.000003 )
      -0.002349   -0.000300    0.002288   (  0.000018    0.000022    0.000002 )
      -0.003896   -0.003085   -0.001219   (  0.000044    0.000053    0.000005 )
   M - matrix:
       0.000026    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000026    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.98(3)  5.01(4)  9.46(3)       
      92.5(4)  92.8(4)  97.8(6)  
      V = 233(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 64 obs out of 177 (total:177,skipped:0) (36.16%)
   UB - matrix:
       0.002292   -0.004005    0.000597   (  0.000030    0.000036    0.000003 )
      -0.002349   -0.000300    0.002288   (  0.000018    0.000022    0.000002 )
      -0.003896   -0.003085   -0.001219   (  0.000044    0.000053    0.000005 )
   M - matrix:
       0.000026    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000026    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.98(3)  5.01(4)  9.46(3)       
      92.5(4)  92.8(4)  97.8(6)  
      V = 233(2) 
   No constraint
   UB - matrix:
      -0.000857   -0.003152    0.000596   (  0.000005    0.000032    0.000003 )
      -0.001325    0.001024    0.002289   (  0.000003    0.000021    0.000002 )
      -0.003493    0.000402   -0.001218   (  0.000006    0.000035    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000857   -0.003152    0.000596   (  0.000005    0.000032    0.000003 )
      -0.001325    0.001024    0.002289   (  0.000003    0.000021    0.000002 )
      -0.003493    0.000402   -0.001218   (  0.000006    0.000035    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 63 obs out of 177 (total:177,skipped:0) (35.59%)
    unit cell:
       6.56(2)  7.52(6)  9.46(3)       
      89.9(4)  94.0(2)  89.7(5)  
      V = 466(4) 
    unit cell:
       6.652(9)  7.3(3)   9.567(10)       
      90.0      94.00(9) 90.0       
      V = 466(20) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

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

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:42 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: 658 peaks in the peak location table
658 peak locations are merged to 179 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 179 unindexed peaks to the CrysAlis peak table (179 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:42 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...
357 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 1726749762!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.14080
Make unit cell: 0.05898
Primitive unit cell refinement
UB fit with 34 obs out of 357 (total:357,skipped:0) (9.52%)
   UB - matrix:
       0.002292   -0.004005    0.000597   (  0.000005    0.000032    0.000003 )
      -0.002349   -0.000300    0.002288   (  0.000003    0.000021    0.000002 )
      -0.003896   -0.003085   -0.001219   (  0.000006    0.000035    0.000004 )
   M - matrix:
       0.000026    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000026    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.01(2)  4.99(3)  9.48(3)       
      92.7(4)  93.0(3)  98.3(4)  
      V = 234(2) 
   No constraint
   UB - matrix:
      -0.000864   -0.003129    0.000592   (  0.000008    0.000036    0.000005 )
      -0.001329    0.001015    0.002278   (  0.000006    0.000029    0.000004 )
      -0.003498    0.000394   -0.001233   (  0.000006    0.000028    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000864   -0.003129    0.000592   (  0.000008    0.000036    0.000005 )
      -0.001329    0.001015    0.002278   (  0.000006    0.000029    0.000004 )
      -0.003498    0.000394   -0.001233   (  0.000006    0.000028    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 357 (total:357,skipped:0) (10.08%)
    unit cell:
       6.555(19)  7.58(7)  9.47(3)       
      89.8(5)    94.3(3)  89.9(5)  
      V = 469(5) 
    unit cell:
       6.469(10)  7.7(2)    9.389(10)       
      90.0       94.32(12) 90.0       
      V = 469(14) 
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 1726749762!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 29(all), aP(31, 0)    9.10    9.80   24.43  82.69  82.51  79.73 pr:   2115.21, r:    2115.21
UM TTTSOLUTION  2:   2 21(sub) 21(all), aP(31, 0)    3.29    3.38   19.94  86.83  87.94  78.00 pr:    216.95, r:     216.95
Peak table: 179(sub) 179(all)
Best cell:    17 indexed, Niggli aP(31, 0):     9.10     9.80    24.43    82.69    82.51    79.73 prim:   2115.21, red:    2115.21
UM TTTSOLUTION  1:   3 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.87    13.08    14.91    90.62   109.95   111.06 prim:   1838.73, red:    1838.73
UM TTTSOLUTION  1:   4 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.87    13.08    14.91    90.62   109.95   111.06 prim:   1838.73, red:    1838.73
UM TTTSOLUTION  1:   5 48(sub) 68(all), aP(31, 0)    9.81    9.96   10.47  83.92  64.48  82.79 pr:    915.25, r:     915.25
UM TTTSOLUTION  2:   6 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
UM TTTSOLUTION  3:   7 42(sub) 60(all), aP(31, 0)    9.89   19.33   21.61  66.91  85.44  77.61 pr:   3711.09, r:    3711.09
UM TTTSOLUTION  4:   8 41(sub) 60(all), aP(31, 0)   14.86   19.73   24.46  79.29  80.65  79.54 pr:   6872.43, r:    6872.43
UM TTTSOLUTION  5:   9 37(sub) 51(all), aP(44, 0)    7.94   18.08   18.78 117.70  97.26  91.36 pr:   2356.63, r:    2356.63
Peak table: 179(sub) 179(all)
Best cell:    48 indexed, Niggli aP(31, 0):     9.81     9.96    10.47    83.92    64.48    82.79 prim:    915.25, red:     915.25
UM TTTSOLUTION  1:  10 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  2:  11 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  3:  12 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
UM TTTSOLUTION  4:  13 42(sub) 60(all), aP(31, 0)    9.89   19.33   21.61  66.91  85.44  77.61 pr:   3711.09, r:    3711.09
UM TTTSOLUTION  5:  14 41(sub) 60(all), aP(31, 0)   14.86   19.73   24.46  79.29  80.65  79.54 pr:   6872.43, r:    6872.43
UM TTTSOLUTION  6:  15 38(sub) 57(all), aP(31, 0)   14.88   24.43   38.80  80.77  89.99  80.63 pr:  13734.59, r:   13734.59
UM TTTSOLUTION  7:  16 37(sub) 51(all), aP(44, 0)    7.94   18.08   18.78 117.70  97.26  91.36 pr:   2356.63, r:    2356.63
Peak table: 179(sub) 179(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.53     7.40    37.80    89.87    94.07    89.85 prim:    910.14, red:    1820.28
UM TTTSOLUTION  1:  17 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  18 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  19 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  20 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  21 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  22 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
UM TTTSOLUTION  7:  23 42(sub) 60(all), aP(31, 0)    9.89   19.33   21.61  66.91  85.44  77.61 pr:   3711.09, r:    3711.09
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTTSOLUTION  1:  24 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  25 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  26 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  27 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  28 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  29 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
UM TTTSOLUTION  7:  30 42(sub) 60(all), aP(31, 0)    9.89   19.33   21.61  66.91  85.44  77.61 pr:   3711.09, r:    3711.09
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTTSOLUTION  1:  31 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  32 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  33 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  34 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  35 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  36 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
UM TTTSOLUTION  7:  37 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTTSOLUTION  1:  38 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  39 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  40 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  41 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  42 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  43 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
UM TTTSOLUTION  7:  44 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  46 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  47 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  48 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  49 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  50 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
UM TTTSOLUTION  7:  51 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTTSOLUTION  1:  52 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  53 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  54 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  55 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  56 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  57 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
UM TTTSOLUTION  7:  58 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  59 35(sub) 65(all), aP(44, 0)    4.98    5.08    9.45  93.14  92.02  99.09 pr:    235.76, r:     235.76
UM TTTSOLUTION  2:  60 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  61 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  4:  62 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  5:  63 34(sub) 63(all), aP(31, 0)   10.94   11.89   22.56  84.53  79.87  63.90 pr:   2594.92, r:    2594.92
UM TTTSOLUTION  6:  64 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
UM TTTSOLUTION  7:  65 48(sub) 62(all), aP(44, 0)   10.87   13.08   14.91  90.62 109.95 111.06 pr:   1838.73, r:    1838.73
Peak table: 179(sub) 179(all)
Best cell:    35 indexed, Niggli aP(44, 0):     4.98     5.08     9.45    93.14    92.02    99.09 prim:    235.76, red:     235.76
UM TTTSOLUTION  1:  66 45(sub) 64(all), mC(14, 2)    6.57    7.50    9.45  89.64  93.97  89.82 pr:    232.06, r:     464.13
UM TTTSOLUTION  2:  67 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  68 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  4:  69 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  5:  70 38(sub) 64(all), mC(39, 2)   26.33    7.52   16.69  90.03  99.86  89.70 pr:   1627.45, r:    3254.90
UM TTTSOLUTION  6:  71 48(sub) 63(all), aP(31, 0)   11.88   13.36   17.33  75.55  83.84  72.79 pr:   2542.19, r:    2542.19
UM TTTSOLUTION  7:  72 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
Peak table: 179(sub) 179(all)
Best cell:    45 indexed, Niggli mC(14, 2):     6.57     7.50     9.45    89.64    93.97    89.82 prim:    232.06, red:     464.13
UM TTTSOLUTION  1:  73 45(sub) 64(all), mC(14, 2)    6.57    7.50    9.45  89.64  93.97  89.82 pr:    232.06, r:     464.13
UM TTTSOLUTION  2:  74 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  75 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  4:  76 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  5:  77 38(sub) 64(all), mC(39, 2)   26.33    7.52   16.69  90.03  99.86  89.70 pr:   1627.45, r:    3254.90
UM TTTSOLUTION  6:  78 48(sub) 63(all), aP(31, 0)   11.88   13.36   17.33  75.55  83.84  72.79 pr:   2542.19, r:    2542.19
UM TTTSOLUTION  7:  79 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
Peak table: 179(sub) 179(all)
Best cell:    45 indexed, Niggli mC(14, 2):     6.57     7.50     9.45    89.64    93.97    89.82 prim:    232.06, red:     464.13
UM TTTSOLUTION  1:  80 45(sub) 64(all), mC(14, 2)    6.57    7.50    9.45  89.64  93.97  89.82 pr:    232.06, r:     464.13
UM TTTSOLUTION  2:  81 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  82 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  4:  83 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  5:  84 38(sub) 64(all), mC(39, 2)   26.33    7.52   16.69  90.03  99.86  89.70 pr:   1627.45, r:    3254.90
UM TTTSOLUTION  6:  85 48(sub) 63(all), aP(31, 0)   11.88   13.36   17.33  75.55  83.84  72.79 pr:   2542.19, r:    2542.19
UM TTTSOLUTION  7:  86 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
Peak table: 179(sub) 179(all)
Best cell:    45 indexed, Niggli mC(14, 2):     6.57     7.50     9.45    89.64    93.97    89.82 prim:    232.06, red:     464.13
UM TTTSOLUTION  1:  87 45(sub) 64(all), mC(14, 2)    6.57    7.50    9.45  89.64  93.97  89.82 pr:    232.06, r:     464.13
UM TTTSOLUTION  2:  88 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  89 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  4:  90 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  5:  91 38(sub) 64(all), mC(39, 2)   26.33    7.52   16.69  90.03  99.86  89.70 pr:   1627.45, r:    3254.90
UM TTTSOLUTION  6:  92 48(sub) 63(all), aP(31, 0)   11.88   13.36   17.33  75.55  83.84  72.79 pr:   2542.19, r:    2542.19
UM TTTSOLUTION  7:  93 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
Peak table: 179(sub) 179(all)
Best cell:    45 indexed, Niggli mC(14, 2):     6.57     7.50     9.45    89.64    93.97    89.82 prim:    232.06, red:     464.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  94 45(sub) 64(all), mC(14, 2)    6.57    7.50    9.45  89.64  93.97  89.82 pr:    232.06, r:     464.13
UM TTTSOLUTION  2:  95 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  3:  96 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  4:  97 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  5:  98 38(sub) 64(all), mC(39, 2)   26.33    7.52   16.69  90.03  99.86  89.70 pr:   1627.45, r:    3254.90
UM TTTSOLUTION  6:  99 48(sub) 63(all), aP(31, 0)   11.88   13.36   17.33  75.55  83.84  72.79 pr:   2542.19, r:    2542.19
UM TTTSOLUTION  7: 100 44(sub) 62(all), oI(19, 4)    7.74   15.56   11.86  89.82  89.16  89.78 pr:    714.06, r:    1428.12
Peak table: 179(sub) 179(all)
Best cell:    45 indexed, Niggli mC(14, 2):     6.57     7.50     9.45    89.64    93.97    89.82 prim:    232.06, red:     464.13
UM TTTSOLUTION  1: 101 52(sub) 67(all), aP(31, 0)   10.47   10.55   11.81  85.23  74.27  68.84 pr:   1170.43, r:    1170.43
UM TTTSOLUTION  2: 102 54(sub) 69(all), aP(44, 0)   15.03   15.20   17.35 106.61  97.80  97.81 pr:   3697.88, r:    3697.88
UM TTTSOLUTION  3: 103 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  4: 104 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
UM TTTSOLUTION  5: 105 43(sub) 65(all), aP(31, 0)    9.87   21.58   38.50  74.01  84.42  85.23 pr:   7829.79, r:    7829.79
UM TTTSOLUTION  6: 106 45(sub) 64(all), mC(14, 2)    6.57    7.50    9.45  89.64  93.97  89.82 pr:    232.06, r:     464.13
UM TTTSOLUTION  7: 107 38(sub) 64(all), mC(39, 2)   26.33    7.52   16.69  90.03  99.86  89.70 pr:   1627.45, r:    3254.90
Peak table: 179(sub) 179(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.47    10.55    11.81    85.23    74.27    68.84 prim:   1170.43, red:    1170.43
UM TTTSOLUTION  1: 108 52(sub) 67(all), aP(31, 0)   10.47   10.55   11.81  85.23  74.27  68.84 pr:   1170.43, r:    1170.43
UM TTTSOLUTION  2: 109 54(sub) 69(all), aP(44, 0)   15.03   15.20   17.35 106.61  97.80  97.81 pr:   3697.88, r:    3697.88
UM TTTSOLUTION  3: 110 50(sub) 67(all), aP(31, 0)    9.97   10.47   15.09  87.57  78.35  64.41 pr:   1389.30, r:    1389.30
UM TTTSOLUTION  4: 111 54(sub) 67(all), aP(44, 0)    9.97   14.60   17.31 101.23  98.06 106.45 pr:   2318.11, r:    2318.11
UM TTTSOLUTION  5: 112 51(sub) 67(all), aP(31, 0)    9.85   14.62   20.95  72.10  84.00  73.83 pr:   2756.38, r:    2756.38
UM TTTSOLUTION  6: 113 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  7: 114 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
Peak table: 179(sub) 179(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.47    10.55    11.81    85.23    74.27    68.84 prim:   1170.43, red:    1170.43
UM TTTSOLUTION  1: 115 52(sub) 67(all), aP(31, 0)   10.47   10.55   11.81  85.23  74.27  68.84 pr:   1170.43, r:    1170.43
UM TTTSOLUTION  2: 116 54(sub) 69(all), aP(44, 0)   15.03   15.20   17.35 106.61  97.80  97.81 pr:   3697.88, r:    3697.88
UM TTTSOLUTION  3: 117 50(sub) 67(all), aP(31, 0)    9.97   10.47   15.09  87.57  78.35  64.41 pr:   1389.30, r:    1389.30
UM TTTSOLUTION  4: 118 54(sub) 67(all), aP(44, 0)    9.97   14.60   17.31 101.23  98.06 106.45 pr:   2318.11, r:    2318.11
UM TTTSOLUTION  5: 119 51(sub) 67(all), aP(31, 0)    9.85   14.62   20.95  72.10  84.00  73.83 pr:   2756.38, r:    2756.38
UM TTTSOLUTION  6: 120 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  7: 121 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
Peak table: 179(sub) 179(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.47    10.55    11.81    85.23    74.27    68.84 prim:   1170.43, red:    1170.43
UM TTTSOLUTION  1: 122 52(sub) 67(all), aP(31, 0)   10.47   10.55   11.81  85.23  74.27  68.84 pr:   1170.43, r:    1170.43
UM TTTSOLUTION  2: 123 54(sub) 69(all), aP(44, 0)   15.03   15.20   17.35 106.61  97.80  97.81 pr:   3697.88, r:    3697.88
UM TTTSOLUTION  3: 124 50(sub) 67(all), aP(31, 0)    9.97   10.47   15.09  87.57  78.35  64.41 pr:   1389.30, r:    1389.30
UM TTTSOLUTION  4: 125 54(sub) 67(all), aP(44, 0)    9.97   14.60   17.31 101.23  98.06 106.45 pr:   2318.11, r:    2318.11
UM TTTSOLUTION  5: 126 51(sub) 67(all), aP(31, 0)    9.85   14.62   20.95  72.10  84.00  73.83 pr:   2756.38, r:    2756.38
UM TTTSOLUTION  6: 127 45(sub) 65(all), mI(41, 2)    6.53    7.40   37.80  89.87  94.07  89.85 pr:    910.14, r:    1820.28
UM TTTSOLUTION  7: 128 49(sub) 65(all), aP(31, 0)    4.95    9.82   10.43  64.86  84.95  83.75 pr:    455.39, r:     455.39
Peak table: 179(sub) 179(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.47    10.55    11.81    85.23    74.27    68.84 prim:   1170.43, red:    1170.43
Make subset: 0.00001
Make T-vectors: 0.03006
Make unit cell: 0.32545
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 179 (total:179,skipped:0) (36.87%)
   UB - matrix:
      -0.000597    0.000132   -0.001936   (  0.000008    0.000036    0.000005 )
      -0.002290    0.001911    0.000798   (  0.000006    0.000029    0.000004 )
       0.001220    0.001687   -0.000699   (  0.000006    0.000028    0.000004 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(4) 10.54(2) 11.78(9)       
      85.3(4)  74.1(5)  68.8(3)  
      V = 1166(10) 
UB fit with 66 obs out of 179 (total:179,skipped:0) (36.87%)
   UB - matrix:
      -0.000595    0.000128   -0.001941   (  0.000003    0.000005    0.000018 )
      -0.002291    0.001913    0.000805   (  0.000002    0.000004    0.000013 )
       0.001219    0.001687   -0.000704   (  0.000003    0.000004    0.000016 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(4) 10.54(2) 11.78(9)       
      85.3(4)  74.1(5)  68.8(3)  
      V = 1166(10) 
UB fit with 67 obs out of 179 (total:179,skipped:0) (37.43%)
   UB - matrix:
      -0.000594    0.000128   -0.001938   (  0.000003    0.000005    0.000019 )
      -0.002291    0.001913    0.000805   (  0.000002    0.000004    0.000013 )
       0.001219    0.001688   -0.000704   (  0.000003    0.000004    0.000016 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(4) 10.54(2) 11.79(10)       
      85.3(4)  74.1(5)  68.8(3)   
      V = 1168(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 179 (total:179,skipped:0) (36.87%)
   UB - matrix:
      -0.000595    0.000128   -0.001941   (  0.000003    0.000005    0.000018 )
      -0.002291    0.001913    0.000805   (  0.000002    0.000004    0.000013 )
       0.001219    0.001687   -0.000704   (  0.000003    0.000004    0.000016 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.48(4) 10.54(2) 11.78(9)       
      85.3(4)  74.1(5)  68.8(3)  
      V = 1166(10) 
   UB - matrix:
      -0.000594    0.000128   -0.001938   (  0.000003    0.000005    0.000019 )
      -0.002291    0.001913    0.000805   (  0.000002    0.000004    0.000013 )
       0.001219    0.001688   -0.000704   (  0.000003    0.000004    0.000016 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 67 obs out of 179 (total:179,skipped:0) (37.43%)
    unit cell:
      10.48(4) 10.54(2) 11.79(10)       
      85.3(4)  74.1(5)  68.8(3)   
      V = 1168(11) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:43 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: 669 peaks in the peak location table
669 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 14:42:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
355 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 1726749763!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 355(sub) 355(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 355(sub) 355(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.13245
Make unit cell: 0.05843
Primitive unit cell refinement
UB fit with 31 obs out of 355 (total:355,skipped:0) (8.73%)
   UB - matrix:
      -0.000603    0.000124   -0.001946   (  0.000003    0.000003    0.000013 )
      -0.002279    0.001914    0.000797   (  0.000002    0.000002    0.000007 )
       0.001233    0.001686   -0.000719   (  0.000002    0.000002    0.000006 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.45(2)  10.518(9) 11.74(6)        
      85.12(19) 74.3(3)   69.15(13) 
      V = 1161(7) 
   UB - matrix:
      -0.000603    0.000124   -0.001946   (  0.000003    0.000003    0.000013 )
      -0.002279    0.001914    0.000797   (  0.000002    0.000002    0.000007 )
       0.001233    0.001686   -0.000719   (  0.000002    0.000002    0.000006 )
   M - matrix:
       0.000007   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 355 (total:355,skipped:0) (8.73%)
    unit cell:
      10.45(2)  10.518(9) 11.74(6)        
      85.12(19) 74.3(3)   69.15(13) 
      V = 1161(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 1726749763!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 45(sub) 67(all), aP(31, 0)   13.64   14.62   14.87  75.06  74.47  83.87 pr:   2758.27, r:    2758.27
Peak table: 180(sub) 180(all)
Best cell:    45 indexed, Niggli aP(31, 0):    13.64    14.62    14.87    75.06    74.47    83.87 prim:   2758.27, red:    2758.27
UM TTTSOLUTION  1:   2 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  2:   3 45(sub) 51(all), mC(37, 2)   39.24   14.92   18.90  89.91  94.07  89.43 pr:   5517.61, r:   11035.22
Peak table: 180(sub) 180(all)
Best cell:    54 indexed, Niggli aP(31, 0):    13.67    14.62    14.91    74.95    74.20    83.73 prim:   2766.37, red:    2766.37
UM TTTSOLUTION  1:   4 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  2:   5 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:   6 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  4:   7 46(sub) 63(all), aP(31, 0)   10.85   13.11   14.84  89.85  70.23  68.60 pr:   1832.48, r:    1832.48
UM TTTSOLUTION  5:   8 45(sub) 51(all), mC(37, 2)   39.24   14.92   18.90  89.91  94.07  89.43 pr:   5517.61, r:   11035.22
Peak table: 180(sub) 180(all)
Best cell:    54 indexed, Niggli aP(31, 0):    13.67    14.62    14.91    74.95    74.20    83.73 prim:   2766.37, red:    2766.37
UM TTTSOLUTION  1:   9 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  2:  10 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  11 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  4:  12 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  5:  13 46(sub) 63(all), aP(31, 0)   10.85   13.11   14.84  89.85  70.23  68.60 pr:   1832.48, r:    1832.48
UM TTTSOLUTION  6:  14 41(sub) 59(all), aP(44, 0)   18.88   20.99   27.17  98.42 108.27  93.76 pr:  10047.48, r:   10047.48
UM TTTSOLUTION  7:  15 38(sub) 52(all), aP(44, 0)   18.88   26.22   31.56 100.70 106.51  94.01 pr:  14593.54, r:   14593.54
Peak table: 180(sub) 180(all)
Best cell:    54 indexed, Niggli aP(31, 0):    13.67    14.62    14.91    74.95    74.20    83.73 prim:   2766.37, red:    2766.37
UM TTTSOLUTION  1:  16 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  2:  17 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  18 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  19 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  5:  20 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  6:  21 41(sub) 59(all), aP(44, 0)   18.88   20.99   27.17  98.42 108.27  93.76 pr:  10047.48, r:   10047.48
UM TTTSOLUTION  7:  22 38(sub) 52(all), aP(44, 0)   18.88   26.22   31.56 100.70 106.51  94.01 pr:  14593.54, r:   14593.54
Peak table: 180(sub) 180(all)
Best cell:    53 indexed, Niggli mC(14, 2):    13.11    14.96    18.90    89.80    94.05    89.93 prim:   1849.03, red:    3698.06
UM TTTSOLUTION  1:  23 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  2:  24 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  25 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  26 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  5:  27 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  6:  28 41(sub) 59(all), aP(44, 0)   18.88   20.99   27.17  98.42 108.27  93.76 pr:  10047.48, r:   10047.48
UM TTTSOLUTION  7:  29 38(sub) 52(all), aP(44, 0)   18.88   26.22   31.56 100.70 106.51  94.01 pr:  14593.54, r:   14593.54
Peak table: 180(sub) 180(all)
Best cell:    53 indexed, Niggli mC(14, 2):    13.11    14.96    18.90    89.80    94.05    89.93 prim:   1849.03, red:    3698.06
UM TTTSOLUTION  1:  30 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  2:  31 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  32 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  33 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  5:  34 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  6:  35 41(sub) 59(all), aP(44, 0)   18.88   20.99   27.17  98.42 108.27  93.76 pr:  10047.48, r:   10047.48
UM TTTSOLUTION  7:  36 38(sub) 52(all), aP(44, 0)   18.88   26.22   31.56 100.70 106.51  94.01 pr:  14593.54, r:   14593.54
Peak table: 180(sub) 180(all)
Best cell:    53 indexed, Niggli mC(14, 2):    13.11    14.96    18.90    89.80    94.05    89.93 prim:   1849.03, red:    3698.06
UM TTTSOLUTION  1:  37 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  38 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  39 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  40 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  41 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  42 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  43 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTTSOLUTION  1:  44 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  45 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  46 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  47 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  48 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  49 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  50 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTTSOLUTION  1:  51 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  52 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  53 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  54 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  55 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  56 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  57 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTTSOLUTION  1:  58 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  59 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  60 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  61 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  62 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  63 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  64 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  65 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  66 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  67 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  68 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  69 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  70 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  71 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTTSOLUTION  1:  72 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  73 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  74 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  75 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  76 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  77 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  78 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  79 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  80 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  81 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  82 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  83 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  84 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  85 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTTSOLUTION  1:  86 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  87 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  88 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  89 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  90 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  91 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  92 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  93 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2:  94 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3:  95 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4:  96 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5:  97 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6:  98 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7:  99 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
UM TTTSOLUTION  1: 100 46(sub) 64(all), aP(44, 0)    4.87   10.13   18.91  92.61  92.73  96.55 pr:    923.55, r:     923.55
UM TTTSOLUTION  2: 101 44(sub) 67(all), aP(44, 0)   17.20   17.91   17.92 112.84  98.03 114.86 pr:   4304.34, r:    4304.34
UM TTTSOLUTION  3: 102 54(sub) 67(all), aP(31, 0)   13.67   14.62   14.91  74.95  74.20  83.73 pr:   2766.37, r:    2766.37
UM TTTSOLUTION  4: 103 53(sub) 65(all), mC(14, 2)   13.11   14.96   18.90  89.80  94.05  89.93 pr:   1849.03, r:    3698.06
UM TTTSOLUTION  5: 104 46(sub) 63(all), mC(14, 2)   13.10   14.86   37.84  90.18  94.22  89.11 pr:   3673.17, r:    7346.34
UM TTTSOLUTION  6: 105 44(sub) 63(all), mP(35, 1)   18.90   14.87   26.25  90.06  94.16  90.24 pr:   7355.84, r:    7355.84
UM TTTSOLUTION  7: 106 43(sub) 61(all), aP(31, 0)    5.55    9.39   10.33  66.07  84.02  82.44 pr:    487.33, r:     487.33
Peak table: 180(sub) 180(all)
Best cell:    46 indexed, Niggli aP(44, 0):     4.87    10.13    18.91    92.61    92.73    96.55 prim:    923.55, red:     923.55
Make subset: 0.00001
Make T-vectors: 0.02941
Make unit cell: 0.24934
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 180 (total:180,skipped:0) (35.56%)
   UB - matrix:
       0.002308   -0.002012    0.000300   (  0.000003    0.000003    0.000013 )
      -0.002408   -0.000111    0.001144   (  0.000002    0.000002    0.000007 )
      -0.003987   -0.001477   -0.000610   (  0.000002    0.000002    0.000006 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.99(2) 10.00(7) 18.91(5)       
      92.6(3)  92.7(3)  97.9(5)  
      V = 933(8) 
UB fit with 64 obs out of 180 (total:180,skipped:0) (35.56%)
   UB - matrix:
       0.002291   -0.002001    0.000298   (  0.000032    0.000019    0.000002 )
      -0.002349   -0.000151    0.001144   (  0.000018    0.000011    0.000001 )
      -0.003886   -0.001553   -0.000610   (  0.000027    0.000016    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.99(2) 10.00(7) 18.91(5)       
      92.6(3)  92.7(3)  97.9(5)  
      V = 933(8) 
UB fit with 64 obs out of 180 (total:180,skipped:0) (35.56%)
   UB - matrix:
       0.002291   -0.002001    0.000298   (  0.000032    0.000019    0.000002 )
      -0.002349   -0.000151    0.001144   (  0.000018    0.000011    0.000001 )
      -0.003886   -0.001553   -0.000610   (  0.000027    0.000016    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.99(2) 10.00(7) 18.91(5)       
      92.6(3)  92.7(3)  97.9(5)  
      V = 933(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 64 obs out of 180 (total:180,skipped:0) (35.56%)
   UB - matrix:
       0.002291   -0.002001    0.000298   (  0.000032    0.000019    0.000002 )
      -0.002349   -0.000151    0.001144   (  0.000018    0.000011    0.000001 )
      -0.003886   -0.001553   -0.000610   (  0.000027    0.000016    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.99(2) 10.00(7) 18.91(5)       
      92.6(3)  92.7(3)  97.9(5)  
      V = 933(8) 
   UB - matrix:
       0.002291   -0.002001    0.000298   (  0.000032    0.000019    0.000002 )
      -0.002349   -0.000151    0.001144   (  0.000018    0.000011    0.000001 )
      -0.003886   -0.001553   -0.000610   (  0.000027    0.000016    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 180 (total:180,skipped:0) (35.56%)
    unit cell:
       4.99(2) 10.00(7) 18.91(5)       
      92.6(3)  92.7(3)  97.9(5)  
      V = 933(8) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:43 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: 678 peaks in the peak location table
678 peak locations are merged to 182 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 182 unindexed peaks to the CrysAlis peak table (182 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
357 peak differences on 83 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749763!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 357(sub) 357(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.14179
Make unit cell: 0.07105
Primitive unit cell refinement
UB fit with 37 obs out of 357 (total:357,skipped:0) (10.36%)
   UB - matrix:
       0.002283   -0.001995    0.000302   (  0.000032    0.000020    0.000003 )
      -0.002346   -0.000166    0.001137   (  0.000017    0.000011    0.000002 )
      -0.003882   -0.001564   -0.000617   (  0.000023    0.000014    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.01(2)  10.00(7) 18.94(5)       
      92.4(3)  93.1(3)  98.3(5)  
      V = 935(9) 
   UB - matrix:
       0.002290   -0.002000    0.000301   (  0.000031    0.000020    0.000003 )
      -0.002332   -0.000177    0.001135   (  0.000021    0.000013    0.000002 )
      -0.003867   -0.001576   -0.000620   (  0.000026    0.000017    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 357 (total:357,skipped:0) (11.48%)
    unit cell:
       5.02(3)  9.95(7) 18.96(6)       
      92.4(4)  93.4(3)  98.4(5)  
      V = 935(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 1726749764!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00003
Make T-vectors: 0.07203
Make unit cell: 0.04030
   UB - matrix:
       0.002297   -0.002005    0.000297   (  0.000031    0.000019    0.000002 )
      -0.002347   -0.000153    0.001144   (  0.000018    0.000011    0.000001 )
      -0.003875   -0.001561   -0.000611   (  0.000024    0.000014    0.000001 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 182 (total:182,skipped:0) (35.16%)
    unit cell:
       5.00(2)  9.97(6) 18.91(5)       
      92.7(3)  92.7(3)  97.9(4)  
      V = 930(8) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.002291   -0.002001    0.000298   (  0.000031    0.000019    0.000002 )
      -0.002349   -0.000151    0.001144   (  0.000018    0.000011    0.000001 )
      -0.003886   -0.001553   -0.000610   (  0.000026    0.000016    0.000001 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 65 obs out of 182 (total:182,skipped:0) (35.71%)
    unit cell:
       4.99(2) 10.00(7) 18.91(5)       
      92.6(3)  92.7(3)  97.9(5)  
      V = 933(8) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:44 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: 686 peaks in the peak location table
686 peak locations are merged to 184 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 184 unindexed peaks to the CrysAlis peak table (184 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
359 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 1726749764!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.14137
Make unit cell: 0.05410
Primitive unit cell refinement
UB fit with 39 obs out of 359 (total:359,skipped:0) (10.86%)
   UB - matrix:
       0.002311   -0.002010    0.000302   (  0.000029    0.000019    0.000003 )
      -0.002344   -0.000167    0.001137   (  0.000014    0.000010    0.000002 )
      -0.003881   -0.001565   -0.000617   (  0.000019    0.000013    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.99(2)  9.94(6) 18.95(4)       
      92.4(3)  93.2(3)  97.9(4)  
      V = 928(8) 
   UB - matrix:
       0.002315   -0.002013    0.000301   (  0.000028    0.000019    0.000003 )
      -0.002334   -0.000175    0.001135   (  0.000018    0.000012    0.000002 )
      -0.003870   -0.001574   -0.000620   (  0.000023    0.000015    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 43 obs out of 359 (total:359,skipped:0) (11.98%)
    unit cell:
       5.00(2)  9.91(6) 18.97(5)       
      92.4(3)  93.4(3)  98.0(4)  
      V = 928(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749764!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 184(sub) 184(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07373
Make unit cell: 0.03857
   UB - matrix:
       0.002310   -0.002012    0.000297   (  0.000029    0.000018    0.000002 )
      -0.002345   -0.000154    0.001144   (  0.000017    0.000010    0.000001 )
      -0.003874   -0.001562   -0.000611   (  0.000022    0.000013    0.000001 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 184 (total:184,skipped:0) (35.87%)
    unit cell:
       4.99(2)  9.94(6) 18.91(5)       
      92.7(3)  92.8(3)  97.7(4)  
      V = 927(7) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.002304   -0.002008    0.000298   (  0.000029    0.000018    0.000002 )
      -0.002347   -0.000152    0.001144   (  0.000017    0.000010    0.000001 )
      -0.003883   -0.001554   -0.000610   (  0.000024    0.000015    0.000001 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 184 (total:184,skipped:0) (35.87%)
    unit cell:
       4.98(2)  9.97(6) 18.91(5)       
      92.6(3)  92.7(3)  97.7(4)  
      V = 929(8) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:45 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: 703 peaks in the peak location table
703 peak locations are merged to 191 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 191 unindexed peaks to the CrysAlis peak table (191 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
377 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 1726749765!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 377(sub) 377(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 377(sub) 377(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.18165
Make unit cell: 0.05924
Primitive unit cell refinement
UB fit with 41 obs out of 377 (total:377,skipped:0) (10.88%)
   UB - matrix:
       0.002312   -0.002010    0.000302   (  0.000027    0.000018    0.000003 )
      -0.002346   -0.000166    0.001137   (  0.000014    0.000009    0.000001 )
      -0.003881   -0.001564   -0.000617   (  0.000018    0.000012    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.99(2)  9.94(6) 18.95(4)       
      92.4(3)  93.2(2)  97.9(4)  
      V = 928(7) 
   UB - matrix:
       0.002315   -0.002014    0.000301   (  0.000027    0.000018    0.000003 )
      -0.002337   -0.000174    0.001135   (  0.000018    0.000012    0.000002 )
      -0.003872   -0.001573   -0.000620   (  0.000022    0.000015    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 45 obs out of 377 (total:377,skipped:0) (11.94%)
    unit cell:
       5.00(2)  9.91(6) 18.97(5)       
      92.4(3)  93.4(3)  97.9(4)  
      V = 927(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749765!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09099
Make unit cell: 0.05432
   UB - matrix:
       0.002308   -0.002011    0.000297   (  0.000023    0.000014    0.000002 )
      -0.002354   -0.000149    0.001145   (  0.000014    0.000008    0.000001 )
      -0.003877   -0.001560   -0.000611   (  0.000017    0.000011    0.000001 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 68 obs out of 191 (total:191,skipped:0) (35.60%)
    unit cell:
       4.984(17)  9.95(5) 18.91(4)       
      92.7(3)    92.7(2)  97.6(3)  
      V = 927(6) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.002308   -0.002011    0.000297   (  0.000023    0.000014    0.000002 )
      -0.002354   -0.000149    0.001145   (  0.000014    0.000008    0.000001 )
      -0.003877   -0.001560   -0.000611   (  0.000017    0.000011    0.000001 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 68 obs out of 191 (total:191,skipped:0) (35.60%)
    unit cell:
       4.984(17)  9.95(5) 18.91(4)       
      92.7(3)    92.7(2)  97.6(3)  
      V = 927(6) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:45 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: 729 peaks in the peak location table
729 peak locations are merged to 198 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 198 unindexed peaks to the CrysAlis peak table (198 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
393 peak differences on 89 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749765!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 393(sub) 393(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 393(sub) 393(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.19489
Make unit cell: 0.07007
Primitive unit cell refinement
UB fit with 45 obs out of 393 (total:393,skipped:0) (11.45%)
   UB - matrix:
       0.002311   -0.002009    0.000302   (  0.000023    0.000016    0.000003 )
      -0.002344   -0.000168    0.001137   (  0.000012    0.000008    0.000001 )
      -0.003883   -0.001563   -0.000617   (  0.000016    0.000011    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.988(18)  9.94(5) 18.96(4)       
      92.3(3)    93.3(2)  97.9(4)  
      V = 929(6) 
   UB - matrix:
       0.002313   -0.002011    0.000302   (  0.000024    0.000016    0.000002 )
      -0.002340   -0.000175    0.001133   (  0.000019    0.000013    0.000002 )
      -0.003878   -0.001570   -0.000620   (  0.000020    0.000013    0.000002 )
   M - matrix:
       0.000026    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 393 (total:393,skipped:0) (12.47%)
    unit cell:
       5.00(2)  9.92(5) 18.98(5)       
      92.3(3)  93.5(3)  98.0(4)  
      V = 929(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 1726749766!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 19(sub) 20(all), aP(44, 0)    3.10    3.56    5.98  92.10  98.60 106.64 pr:     62.17, r:      62.17
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(44, 0):     3.10     3.56     5.98    92.10    98.60   106.64 prim:     62.17, red:      62.17
UM TTTSOLUTION  1:   2 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
UM TTTSOLUTION  2:   3 19(sub) 20(all), aP(44, 0)    3.10    3.56    5.98  92.10  98.60 106.64 pr:     62.17, r:      62.17
Peak table: 198(sub) 198(all)
Best cell:    20 indexed, Niggli aP(44, 0):     3.25     3.34     5.45    95.77   102.57   115.90 prim:     50.52, red:      50.52
UM TTTSOLUTION  1:   4 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
UM TTTSOLUTION  2:   5 19(sub) 20(all), aP(44, 0)    3.10    3.56    5.98  92.10  98.60 106.64 pr:     62.17, r:      62.17
Peak table: 198(sub) 198(all)
Best cell:    20 indexed, Niggli aP(44, 0):     3.25     3.34     5.45    95.77   102.57   115.90 prim:     50.52, red:      50.52
UM TTTSOLUTION  1:   6 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
UM TTTSOLUTION  2:   7 19(sub) 20(all), aP(44, 0)    3.10    3.56    5.98  92.10  98.60 106.64 pr:     62.17, r:      62.17
Peak table: 198(sub) 198(all)
Best cell:    20 indexed, Niggli aP(44, 0):     3.25     3.34     5.45    95.77   102.57   115.90 prim:     50.52, red:      50.52
UM TTTSOLUTION  1:   8 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:   9 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  10 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTTSOLUTION  1:  11 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  12 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  13 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTTSOLUTION  1:  14 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  15 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  16 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTTSOLUTION  1:  17 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  18 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  19 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  21 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  22 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTTSOLUTION  1:  23 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  24 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  25 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  27 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  28 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTTSOLUTION  1:  29 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  30 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  31 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  33 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  34 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
UM TTTSOLUTION  1:  35 19(sub) 28(all), aP(31, 0)    2.94    3.26    5.36  75.02  78.62  66.31 pr:     45.13, r:      45.13
UM TTTSOLUTION  2:  36 21(sub) 25(all), aP(31, 0)    2.89    3.67    6.35  83.07  78.98  78.33 pr:     64.41, r:      64.41
UM TTTSOLUTION  3:  37 20(sub) 24(all), aP(44, 0)    3.25    3.34    5.45  95.77 102.57 115.90 pr:     50.52, r:      50.52
Peak table: 198(sub) 198(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.94     3.26     5.36    75.02    78.62    66.31 prim:     45.13, red:      45.13
Make subset: 0.00001
Make T-vectors: 0.03075
Make unit cell: 0.07701
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 198 (total:198,skipped:0) (11.11%)
   UB - matrix:
      -0.001681    0.007114    0.001610   (  0.000024    0.000016    0.000002 )
      -0.003032   -0.003529    0.004413   (  0.000019    0.000013    0.000002 )
       0.008717   -0.003281    0.001292   (  0.000020    0.000013    0.000002 )
   M - matrix:
       0.000081    0.000001    0.000001   (  0.000001    0.000003    0.000001 )
       0.000001    0.000067   -0.000015   (  0.000003    0.000010    0.000004 )
       0.000001   -0.000015    0.000022   (  0.000001    0.000004    0.000001 )
    unit cell:
       2.79(3)  3.36(17)  5.9(3)       
      66(6)    92(2)     92(2)   
      V = 51(3) 
UB fit with 22 obs out of 198 (total:198,skipped:0) (11.11%)
   UB - matrix:
      -0.001340    0.005981    0.001421   (  0.000052    0.000326    0.000052 )
      -0.002855   -0.005512    0.004082   (  0.000135    0.000845    0.000135 )
       0.008425   -0.000766    0.001711   (  0.000029    0.000182    0.000029 )
   M - matrix:
       0.000081    0.000001    0.000001   (  0.000001    0.000003    0.000001 )
       0.000001    0.000067   -0.000015   (  0.000003    0.000010    0.000004 )
       0.000001   -0.000015    0.000022   (  0.000001    0.000004    0.000001 )
    unit cell:
       2.79(3)  3.36(17)  5.9(3)       
      66(6)    92(2)     92(2)   
      V = 51(3) 
UB fit with 28 obs out of 198 (total:198,skipped:0) (14.14%)
   UB - matrix:
      -0.001340    0.005981    0.001421   (  0.000052    0.000326    0.000052 )
      -0.002855   -0.005512    0.004082   (  0.000135    0.000845    0.000135 )
       0.008425   -0.000766    0.001711   (  0.000029    0.000182    0.000029 )
   M - matrix:
       0.000080    0.000004    0.000001   (  0.000002    0.000004    0.000001 )
       0.000004    0.000061   -0.000017   (  0.000004    0.000006    0.000002 )
       0.000001   -0.000017    0.000021   (  0.000001    0.000002    0.000001 )
    unit cell:
       2.82(6)  3.62(14)  6.1(2)       
      63(4)    93(3)     94(4)   
      V = 55(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 22 obs out of 198 (total:198,skipped:0) (11.11%)
   UB - matrix:
      -0.001681    0.007114    0.001610   (  0.000052    0.000326    0.000052 )
      -0.003032   -0.003529    0.004413   (  0.000135    0.000845    0.000135 )
       0.008717   -0.003281    0.001292   (  0.000029    0.000182    0.000029 )
   M - matrix:
       0.000081    0.000001    0.000001   (  0.000001    0.000003    0.000001 )
       0.000001    0.000067   -0.000015   (  0.000003    0.000010    0.000004 )
       0.000001   -0.000015    0.000022   (  0.000001    0.000004    0.000001 )
    unit cell:
       2.79(3)  3.36(17)  5.9(3)       
      66(6)    92(2)     92(2)   
      V = 51(3) 
   UB - matrix:
      -0.001340    0.005981    0.001421   (  0.000052    0.000326    0.000052 )
      -0.002855   -0.005512    0.004082   (  0.000135    0.000845    0.000135 )
       0.008425   -0.000766    0.001711   (  0.000029    0.000182    0.000029 )
   M - matrix:
       0.000081    0.000001    0.000001   (  0.000001    0.000003    0.000001 )
       0.000001    0.000067   -0.000015   (  0.000003    0.000010    0.000004 )
       0.000001   -0.000015    0.000022   (  0.000001    0.000004    0.000001 )
UB fit with 28 obs out of 198 (total:198,skipped:0) (14.14%)
    unit cell:
       2.79(3)  3.36(17)  5.9(3)       
      66(6)    92(2)     92(2)   
      V = 51(3) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:46 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: 741 peaks in the peak location table
741 peak locations are merged to 199 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 199 unindexed peaks to the CrysAlis peak table (199 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
385 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 1726749766!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 385(sub) 385(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 385(sub) 385(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.19111
Make unit cell: 0.06307
Primitive unit cell refinement
UB fit with 6 obs out of 385 (total:385,skipped:0) (1.56%)
   UB - matrix:
      -0.001681    0.007114    0.001610   (  0.000052    0.000326    0.000052 )
      -0.003032   -0.003529    0.004413   (  0.000135    0.000845    0.000135 )
       0.008717   -0.003281    0.001292   (  0.000029    0.000182    0.000029 )
   M - matrix:
       0.000081    0.000001    0.000001   (  0.000001    0.000003    0.000001 )
       0.000001    0.000067   -0.000015   (  0.000003    0.000010    0.000004 )
       0.000001   -0.000015    0.000022   (  0.000001    0.000004    0.000001 )
    unit cell:
       2.94(4)  3.26(16)  5.4(3)       
      75(5)    79(2)     66(3)   
      V = 45(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 385 (total:385,skipped:0) (1.56%)
    unit cell:
       2.94(4)  3.26(16)  5.4(3)       
      75(5)    79(2)     66(3)   
      V = 45(3) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749766!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 17(sub) 36(all), aP(44, 0)    4.50    8.31    9.51  90.08  91.19 102.55 pr:    347.00, r:     347.00
UM TTTSOLUTION  2:   2 20(sub) 22(all), aP(31, 0)    3.06    3.67    6.20  82.48  82.45  80.83 pr:     67.83, r:      67.83
Peak table: 199(sub) 199(all)
Best cell:    17 indexed, Niggli aP(44, 0):     4.50     8.31     9.51    90.08    91.19   102.55 prim:    347.00, red:     347.00
UM TTTSOLUTION  1:   3 17(sub) 36(all), aP(44, 0)    4.50    8.31    9.51  90.08  91.19 102.55 pr:    347.00, r:     347.00
UM TTTSOLUTION  2:   4 22(sub) 24(all), aP(44, 0)    2.92    3.61    6.18  90.93 101.77 108.32 pr:     60.20, r:      60.20
UM TTTSOLUTION  3:   5 20(sub) 22(all), aP(31, 0)    3.06    3.67    6.20  82.48  82.45  80.83 pr:     67.83, r:      67.83
UM TTTSOLUTION  4:   6 20(sub) 21(all), mC(39, 2)    5.90    3.04    5.48  89.79 104.70  89.87 pr:     47.47, r:      94.93
Peak table: 199(sub) 199(all)
Best cell:    17 indexed, Niggli aP(44, 0):     4.50     8.31     9.51    90.08    91.19   102.55 prim:    347.00, red:     347.00
UM TTTSOLUTION  1:   7 17(sub) 36(all), aP(44, 0)    4.50    8.31    9.51  90.08  91.19 102.55 pr:    347.00, r:     347.00
UM TTTSOLUTION  2:   8 22(sub) 24(all), aP(44, 0)    2.92    3.61    6.18  90.93 101.77 108.32 pr:     60.20, r:      60.20
UM TTTSOLUTION  3:   9 20(sub) 22(all), aP(31, 0)    3.06    3.67    6.20  82.48  82.45  80.83 pr:     67.83, r:      67.83
UM TTTSOLUTION  4:  10 20(sub) 21(all), mC(39, 2)    5.90    3.04    5.48  89.79 104.70  89.87 pr:     47.47, r:      94.93
Peak table: 199(sub) 199(all)
Best cell:    17 indexed, Niggli aP(44, 0):     4.50     8.31     9.51    90.08    91.19   102.55 prim:    347.00, red:     347.00
UM TTTSOLUTION  1:  11 17(sub) 36(all), aP(44, 0)    4.50    8.31    9.51  90.08  91.19 102.55 pr:    347.00, r:     347.00
UM TTTSOLUTION  2:  12 22(sub) 24(all), aP(44, 0)    2.92    3.61    6.18  90.93 101.77 108.32 pr:     60.20, r:      60.20
UM TTTSOLUTION  3:  13 20(sub) 22(all), aP(31, 0)    3.06    3.67    6.20  82.48  82.45  80.83 pr:     67.83, r:      67.83
UM TTTSOLUTION  4:  14 20(sub) 21(all), mC(39, 2)    5.90    3.04    5.48  89.79 104.70  89.87 pr:     47.47, r:      94.93
Peak table: 199(sub) 199(all)
Best cell:    17 indexed, Niggli aP(44, 0):     4.50     8.31     9.51    90.08    91.19   102.55 prim:    347.00, red:     347.00
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 17(sub) 36(all), aP(44, 0)    4.50    8.31    9.51  90.08  91.19 102.55 pr:    347.00, r:     347.00
UM TTTSOLUTION  2:  16 22(sub) 24(all), aP(44, 0)    2.92    3.61    6.18  90.93 101.77 108.32 pr:     60.20, r:      60.20
UM TTTSOLUTION  3:  17 20(sub) 22(all), aP(31, 0)    3.06    3.67    6.20  82.48  82.45  80.83 pr:     67.83, r:      67.83
UM TTTSOLUTION  4:  18 20(sub) 21(all), mC(39, 2)    5.90    3.04    5.48  89.79 104.70  89.87 pr:     47.47, r:      94.93
Peak table: 199(sub) 199(all)
Best cell:    17 indexed, Niggli aP(44, 0):     4.50     8.31     9.51    90.08    91.19   102.55 prim:    347.00, red:     347.00
UM TTTSOLUTION  1:  19 17(sub) 36(all), aP(44, 0)    4.50    8.31    9.51  90.08  91.19 102.55 pr:    347.00, r:     347.00
UM TTTSOLUTION  2:  20 22(sub) 24(all), aP(44, 0)    2.92    3.61    6.18  90.93 101.77 108.32 pr:     60.20, r:      60.20
UM TTTSOLUTION  3:  21 20(sub) 22(all), aP(31, 0)    3.06    3.67    6.20  82.48  82.45  80.83 pr:     67.83, r:      67.83
UM TTTSOLUTION  4:  22 20(sub) 21(all), mC(39, 2)    5.90    3.04    5.48  89.79 104.70  89.87 pr:     47.47, r:      94.93
Peak table: 199(sub) 199(all)
Best cell:    17 indexed, Niggli aP(44, 0):     4.50     8.31     9.51    90.08    91.19   102.55 prim:    347.00, red:     347.00
Make subset: 0.00001
Make T-vectors: 0.03142
Make unit cell: 0.04535
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 199 (total:199,skipped:0) (18.09%)
   UB - matrix:
       0.005574    0.000961    0.000583   (  0.000052    0.000326    0.000052 )
      -0.000713   -0.001581    0.002258   (  0.000135    0.000845    0.000135 )
       0.001063   -0.002480   -0.001234   (  0.000029    0.000182    0.000029 )
   M - matrix:
       0.000029    0.000004    0.000000   (  0.000001    0.000000    0.000000 )
       0.000004    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.81(7)  8.26(7)   9.47(6)       
      89.9(6)  91.4(9)  103(1)    
      V = 366(7) 
UB fit with 36 obs out of 199 (total:199,skipped:0) (18.09%)
   UB - matrix:
       0.005240    0.000905    0.000583   (  0.000086    0.000021    0.000006 )
      -0.000720   -0.001588    0.002275   (  0.000087    0.000021    0.000006 )
       0.000859   -0.002525   -0.001233   (  0.000105    0.000025    0.000007 )
   M - matrix:
       0.000029    0.000004    0.000000   (  0.000001    0.000000    0.000000 )
       0.000004    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.81(7)  8.26(7)   9.47(6)       
      89.9(6)  91.4(9)  103(1)    
      V = 366(7) 
UB fit with 36 obs out of 199 (total:199,skipped:0) (18.09%)
   UB - matrix:
       0.005240    0.000905    0.000583   (  0.000086    0.000021    0.000006 )
      -0.000720   -0.001588    0.002275   (  0.000087    0.000021    0.000006 )
       0.000859   -0.002525   -0.001233   (  0.000105    0.000025    0.000007 )
   M - matrix:
       0.000029    0.000004    0.000000   (  0.000001    0.000000    0.000000 )
       0.000004    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.81(7)  8.26(7)   9.47(6)       
      89.9(6)  91.4(9)  103(1)    
      V = 366(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 36 obs out of 199 (total:199,skipped:0) (18.09%)
   UB - matrix:
       0.005240    0.000905    0.000583   (  0.000086    0.000021    0.000006 )
      -0.000720   -0.001588    0.002275   (  0.000087    0.000021    0.000006 )
       0.000859   -0.002525   -0.001233   (  0.000105    0.000025    0.000007 )
   M - matrix:
       0.000029    0.000004    0.000000   (  0.000001    0.000000    0.000000 )
       0.000004    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.81(7)  8.26(7)   9.47(6)       
      89.9(6)  91.4(9)  103(1)    
      V = 366(7) 
   UB - matrix:
       0.005240   -0.000905   -0.000583   (  0.000086    0.000021    0.000006 )
      -0.000720    0.001588   -0.002275   (  0.000087    0.000021    0.000006 )
       0.000859    0.002525    0.001233   (  0.000105    0.000025    0.000007 )
   M - matrix:
       0.000029   -0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 199 (total:199,skipped:0) (18.09%)
    unit cell:
       4.81(7)  8.26(7)  9.47(6)       
      89.9(6)  88.6(9)  77(1)    
      V = 366(7) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:47 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: 757 peaks in the peak location table
757 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 14:42:47 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726749767!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 170(sub) 170(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 170(sub) 170(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.08149
Make unit cell: 0.04304
Primitive unit cell refinement
UB fit with 12 obs out of 170 (total:170,skipped:0) (7.06%)
   UB - matrix:
       0.005240    0.000905    0.000583   (  0.000086    0.000021    0.000006 )
      -0.000720   -0.001588    0.002275   (  0.000087    0.000021    0.000006 )
       0.000859   -0.002525   -0.001233   (  0.000105    0.000025    0.000007 )
   M - matrix:
       0.000012    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.30(10)  8.26(11)  9.49(10)       
      90.4(10)  96(2)     95(2)     
      V = 568(11) 
   UB - matrix:
       0.003438   -0.000399   -0.000596   (  0.000037    0.000011    0.000001 )
      -0.000317    0.001474   -0.002279   (  0.000123    0.000036    0.000003 )
       0.000339    0.002639    0.001230   (  0.000146    0.000043    0.000003 )
   M - matrix:
       0.000012   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 170 (total:170,skipped:0) (7.06%)
    unit cell:
       7.30(10)  8.26(11)  9.49(10)       
      90.4(10)  84(2)     85(2)     
      V = 568(11) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749767!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 24(sub) 31(all), aP(44, 0)    2.24    2.83   16.71  91.00  93.67  99.59 pr:    103.79, r:     103.79
UM TTTSOLUTION  2:   2 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  3:   3 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  4:   4 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    24 indexed, Niggli aP(44, 0):     2.24     2.83    16.71    91.00    93.67    99.59 prim:    103.79, red:     103.79
UM TTTSOLUTION  1:   5 24(sub) 31(all), aP(44, 0)    2.24    2.83   16.71  91.00  93.67  99.59 pr:    103.79, r:     103.79
UM TTTSOLUTION  2:   6 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  3:   7 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  4:   8 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    24 indexed, Niggli aP(44, 0):     2.24     2.83    16.71    91.00    93.67    99.59 prim:    103.79, red:     103.79
UM TTTSOLUTION  1:   9 24(sub) 31(all), aP(44, 0)    2.24    2.83   16.71  91.00  93.67  99.59 pr:    103.79, r:     103.79
UM TTTSOLUTION  2:  10 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  3:  11 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  4:  12 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    24 indexed, Niggli aP(44, 0):     2.24     2.83    16.71    91.00    93.67    99.59 prim:    103.79, red:     103.79
UM TTTSOLUTION  1:  13 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  2:  14 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  3:  15 23(sub) 23(all), mC(41, 2)   37.21    2.84    2.16  89.28  91.55  89.30 pr:    113.90, r:     227.80
UM TTTSOLUTION  4:  16 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    22 indexed, Niggli mP(34, 1):     2.09    20.70     2.91    90.30    98.21    90.77 prim:    124.69, red:     124.69
UM TTTSOLUTION  1:  17 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  2:  18 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  3:  19 23(sub) 23(all), mC(41, 2)   37.21    2.84    2.16  89.28  91.55  89.30 pr:    113.90, r:     227.80
UM TTTSOLUTION  4:  20 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    22 indexed, Niggli mP(34, 1):     2.09    20.70     2.91    90.30    98.21    90.77 prim:    124.69, red:     124.69
UM TTTSOLUTION  1:  21 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  2:  22 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  3:  23 23(sub) 23(all), mC(41, 2)   37.21    2.84    2.16  89.28  91.55  89.30 pr:    113.90, r:     227.80
UM TTTSOLUTION  4:  24 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    22 indexed, Niggli mP(34, 1):     2.09    20.70     2.91    90.30    98.21    90.77 prim:    124.69, red:     124.69
UM TTTSOLUTION  1:  25 22(sub) 28(all), mP(34, 1)    2.09   20.70    2.91  90.30  98.21  90.77 pr:    124.69, r:     124.69
UM TTTSOLUTION  2:  26 17(sub) 26(all), aP(44, 0)    4.04    4.41   25.90  91.47  91.81  90.58 pr:    461.09, r:     461.09
UM TTTSOLUTION  3:  27 23(sub) 23(all), mC(41, 2)   37.21    2.84    2.16  89.28  91.55  89.30 pr:    113.90, r:     227.80
UM TTTSOLUTION  4:  28 20(sub) 23(all), mP(34, 1)    2.03   21.89    3.19  89.75 106.10  90.03 pr:    136.27, r:     136.27
Peak table: 204(sub) 204(all)
Best cell:    22 indexed, Niggli mP(34, 1):     2.09    20.70     2.91    90.30    98.21    90.77 prim:    124.69, red:     124.69
Make subset: 0.00002
Make T-vectors: 0.05076
Make unit cell: 0.07335
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 21 obs out of 204 (total:204,skipped:0) (10.29%)
   UB - matrix:
      -0.009961    0.003458   -0.000294   (  0.000037    0.000011    0.000001 )
       0.006866    0.006788   -0.000503   (  0.000123    0.000036    0.000003 )
      -0.000691   -0.004242   -0.001064   (  0.000146    0.000043    0.000003 )
   M - matrix:
       0.000068    0.000017   -0.000001   (  0.000005    0.000004    0.000000 )
       0.000017    0.000084    0.000000   (  0.000004    0.000001    0.000000 )
      -0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.17(7)  2.81(7)  21.1(3)       
      93(1)    81(2)    103(2)   
      V = 181(5) 
UB fit with 21 obs out of 204 (total:204,skipped:0) (10.29%)
   UB - matrix:
      -0.006592    0.003089   -0.000156   (  0.000074    0.000011    0.000003 )
       0.004900    0.007375   -0.000545   (  0.000477    0.000072    0.000020 )
      -0.000191   -0.004492   -0.001063   (  0.000187    0.000028    0.000008 )
   M - matrix:
       0.000068    0.000017   -0.000001   (  0.000005    0.000004    0.000000 )
       0.000017    0.000084    0.000000   (  0.000004    0.000001    0.000000 )
      -0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.17(7)  2.81(7)  21.1(3)       
      93(1)    81(2)    103(2)   
      V = 181(5) 
UB fit with 28 obs out of 204 (total:204,skipped:0) (13.73%)
   UB - matrix:
      -0.006592    0.003089   -0.000156   (  0.000074    0.000011    0.000003 )
       0.004900    0.007375   -0.000545   (  0.000477    0.000072    0.000020 )
      -0.000191   -0.004492   -0.001063   (  0.000187    0.000028    0.000008 )
   M - matrix:
       0.000088    0.000013   -0.000001   (  0.000006    0.000003    0.000000 )
       0.000013    0.000091    0.000001   (  0.000003    0.000001    0.000000 )
      -0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.72(8)  2.66(5) 21.2(2)       
      94(1)    83(2)    99(2)   
      V = 151(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 21 obs out of 204 (total:204,skipped:0) (10.29%)
   UB - matrix:
      -0.009961    0.003458   -0.000294   (  0.000074    0.000011    0.000003 )
       0.006866    0.006788   -0.000503   (  0.000477    0.000072    0.000020 )
      -0.000691   -0.004242   -0.001064   (  0.000187    0.000028    0.000008 )
   M - matrix:
       0.000068    0.000017   -0.000001   (  0.000005    0.000004    0.000000 )
       0.000017    0.000084    0.000000   (  0.000004    0.000001    0.000000 )
      -0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.17(7)  2.81(7)  21.1(3)       
      93(1)    81(2)    103(2)   
      V = 181(5) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.006592    0.000156   -0.003089   (  0.000074    0.000003    0.000011 )
      -0.004900    0.000545   -0.007375   (  0.000477    0.000020    0.000072 )
       0.000191    0.001063    0.004492   (  0.000187    0.000008    0.000028 )
   M - matrix:
       0.000068   -0.000001    0.000017   (  0.000005    0.000000    0.000004 )
      -0.000001    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000017    0.000000    0.000084   (  0.000004    0.000000    0.000001 )
   Constraint
   UB - matrix:
       0.006592    0.000156   -0.003089   (  0.000074    0.000003    0.000011 )
      -0.004900    0.000545   -0.007375   (  0.000477    0.000020    0.000072 )
       0.000191    0.001063    0.004492   (  0.000187    0.000008    0.000028 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 204 (total:204,skipped:0) (13.73%)
    unit cell:
       3.17(7)  21.1(3)  2.81(7)       
      93(1)    103(2)   81(2)    
      V = 181(5) 
    unit cell:
       4.708(4)  5.64(9)  6.832(4)       
      90.0      94.32(6) 90.0      
      V = 181(3) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:47 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: 792 peaks in the peak location table
792 peak locations are merged to 210 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 210 unindexed peaks to the CrysAlis peak table (210 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
175 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 1726749767!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00004
Make T-vectors: 0.07887
Make unit cell: 0.04156
Primitive unit cell refinement
UB fit with 9 obs out of 175 (total:175,skipped:0) (5.14%)
   UB - matrix:
      -0.009961    0.003458   -0.000294   (  0.000074    0.000003    0.000011 )
       0.006866    0.006788   -0.000503   (  0.000477    0.000020    0.000072 )
      -0.000691   -0.004242   -0.001064   (  0.000187    0.000008    0.000028 )
   M - matrix:
       0.000068   -0.000001    0.000017   (  0.000005    0.000000    0.000004 )
      -0.000001    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000017    0.000000    0.000084   (  0.000004    0.000000    0.000001 )
    unit cell:
       2.09(4)  2.91(8) 20.7(5)       
      90(2)    91(2)    98(2)   
      V = 125(5) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.009961    0.000294   -0.003458   (  0.000074    0.000003    0.000011 )
      -0.006866    0.000503   -0.006788   (  0.000477    0.000020    0.000072 )
       0.000691    0.001064    0.004242   (  0.000187    0.000008    0.000028 )
   M - matrix:
       0.000068   -0.000001    0.000017   (  0.000005    0.000000    0.000004 )
      -0.000001    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000017    0.000000    0.000084   (  0.000004    0.000000    0.000001 )
   Constraint
   UB - matrix:
       0.009961    0.000294   -0.003458   (  0.000074    0.000003    0.000011 )
      -0.006866    0.000503   -0.006788   (  0.000477    0.000020    0.000072 )
       0.000691    0.001064    0.004242   (  0.000187    0.000008    0.000028 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 175 (total:175,skipped:0) (5.14%)
    unit cell:
       2.09(3) 20.7(2)  2.91(5)       
      90(1)    98(2)   91(1)    
      V = 125(3) 
    unit cell:
       4.159(3)  4.98(6)  6.037(3)       
      90.0      94.32(5) 90.0      
      V = 125(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749768!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 210(sub) 210(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 68(sub) 88(all), mI(41, 2)    6.61    7.42   18.91  90.00  93.98  89.18 pr:    463.09, r:     926.17
UM TTTSOLUTION  2:   2 67(sub) 85(all), aP(31, 0)    6.56   10.47   14.90  69.79  79.68  75.67 pr:    925.93, r:     925.93
Peak table: 210(sub) 210(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.61     7.42    18.91    90.00    93.98    89.18 prim:    463.09, red:     926.17
UM TTTSOLUTION  1:   3 68(sub) 88(all), mI(41, 2)    6.61    7.42   18.91  90.00  93.98  89.18 pr:    463.09, r:     926.17
UM TTTSOLUTION  2:   4 67(sub) 85(all), aP(31, 0)    6.56   10.47   14.90  69.79  79.68  75.67 pr:    925.93, r:     925.93
Peak table: 210(sub) 210(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.61     7.42    18.91    90.00    93.98    89.18 prim:    463.09, red:     926.17
UM TTTSOLUTION  1:   5 68(sub) 88(all), mI(41, 2)    6.61    7.42   18.91  90.00  93.98  89.18 pr:    463.09, r:     926.17
UM TTTSOLUTION  2:   6 67(sub) 85(all), aP(31, 0)    6.56   10.47   14.90  69.79  79.68  75.67 pr:    925.93, r:     925.93
Peak table: 210(sub) 210(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.61     7.42    18.91    90.00    93.98    89.18 prim:    463.09, red:     926.17
UM TTTSOLUTION  1:   7 68(sub) 88(all), mI(41, 2)    6.61    7.42   18.91  90.00  93.98  89.18 pr:    463.09, r:     926.17
UM TTTSOLUTION  2:   8 67(sub) 85(all), aP(31, 0)    6.56   10.47   14.90  69.79  79.68  75.67 pr:    925.93, r:     925.93
Peak table: 210(sub) 210(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.61     7.42    18.91    90.00    93.98    89.18 prim:    463.09, red:     926.17
Make subset: 0.00001
Make T-vectors: 0.04451
Make unit cell: 0.04669
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 87 obs out of 210 (total:210,skipped:0) (41.43%)
   UB - matrix:
       0.001141    0.003504    0.000598   (  0.000074    0.000003    0.000011 )
       0.002463    0.000124    0.002289   (  0.000477    0.000020    0.000072 )
       0.002859   -0.000946   -0.001218   (  0.000187    0.000008    0.000028 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.563(11)   7.48(3)  10.473(15)       
      110.9(3)    104.41(14) 90.0(3)    
      V = 463(2) 
UB fit with 87 obs out of 210 (total:210,skipped:0) (41.43%)
   UB - matrix:
       0.001156    0.003466    0.000595   (  0.000004    0.000016    0.000002 )
       0.002470    0.000113    0.002288   (  0.000002    0.000010    0.000001 )
       0.002883   -0.000997   -0.001222   (  0.000004    0.000017    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.563(11)   7.48(3)  10.473(15)       
      110.9(3)    104.41(14) 90.0(3)    
      V = 463(2) 
UB fit with 86 obs out of 210 (total:210,skipped:0) (40.95%)
   UB - matrix:
       0.001155    0.003465    0.000594   (  0.000004    0.000015    0.000002 )
       0.002470    0.000114    0.002289   (  0.000002    0.000010    0.000001 )
       0.002885   -0.000993   -0.001221   (  0.000003    0.000013    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.560(8)   7.49(3)  10.473(13)       
      110.9(2)   104.41(11) 90.1(2)    
      V = 463(2) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 87 obs out of 210 (total:210,skipped:0) (41.43%)
   UB - matrix:
       0.001156    0.003466    0.000595   (  0.000004    0.000016    0.000002 )
       0.002470    0.000113    0.002288   (  0.000002    0.000010    0.000001 )
       0.002883   -0.000997   -0.001222   (  0.000004    0.000017    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.563(11)   7.48(3)  10.473(15)       
      110.9(3)    104.41(14) 90.0(3)    
      V = 463(2) 
   No constraint
   UB - matrix:
       0.000858   -0.003168   -0.000297   (  0.000004    0.000016    0.000001 )
       0.001326    0.001030   -0.001144   (  0.000003    0.000011    0.000001 )
       0.003496    0.000381    0.000610   (  0.000003    0.000014    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000858   -0.003168   -0.000297   (  0.000004    0.000016    0.000001 )
       0.001326    0.001030   -0.001144   (  0.000003    0.000011    0.000001 )
       0.003496    0.000381    0.000610   (  0.000003    0.000014    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 88 obs out of 210 (total:210,skipped:0) (41.90%)
    unit cell:
       6.559(9)  7.49(3)  18.91(3)       
      89.9(2)   94.06(12) 89.9(2)  
      V = 926(4) 
    unit cell:
       6.580(6)  7.45(12) 18.943(14)       
      90.0      94.01(6)  90.0       
      V = 926(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:48 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:48 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 807 peaks in the peak location table
807 peak locations are merged to 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 14:42:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
179 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 1726749768!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08625
Make unit cell: 0.04082
Primitive unit cell refinement
UB fit with 35 obs out of 179 (total:179,skipped:0) (19.55%)
   UB - matrix:
       0.001156    0.003466    0.000595   (  0.000004    0.000016    0.000001 )
       0.002470    0.000113    0.002288   (  0.000003    0.000011    0.000001 )
       0.002883   -0.000997   -0.001222   (  0.000003    0.000014    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.543(11)   7.50(5)  10.50(2)       
      111.2(4)    103.99(17) 90.1(3)  
      V = 464(3) 
   No constraint
   UB - matrix:
       0.000864   -0.003165   -0.000297   (  0.000007    0.000023    0.000002 )
       0.001328    0.001028   -0.001139   (  0.000004    0.000012    0.000001 )
       0.003499    0.000395    0.000616   (  0.000005    0.000016    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000864   -0.003165   -0.000297   (  0.000007    0.000023    0.000002 )
       0.001328    0.001028   -0.001139   (  0.000004    0.000012    0.000001 )
       0.003499    0.000395    0.000616   (  0.000005    0.000016    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 35 obs out of 179 (total:179,skipped:0) (19.55%)
    unit cell:
       6.554(12)  7.49(4)  18.94(3)       
      90.2(3)    94.35(15) 90.0(3)  
      V = 927(6) 
    unit cell:
       6.493(9)  7.60(11) 18.850(16)       
      90.0      94.37(11) 90.0       
      V = 927(13) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749768!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 63(sub) 88(all), aP(31, 0)    9.89   10.01   10.47  83.80  64.44  82.35 pr:    925.24, r:     925.24
Peak table: 214(sub) 214(all)
Best cell:    63 indexed, Niggli aP(31, 0):     9.89    10.01    10.47    83.80    64.44    82.35 prim:    925.24, red:     925.24
UM TTTSOLUTION  1:   2 63(sub) 88(all), aP(31, 0)    9.89   10.01   10.47  83.80  64.44  82.35 pr:    925.24, r:     925.24
Peak table: 214(sub) 214(all)
Best cell:    63 indexed, Niggli aP(31, 0):     9.89    10.01    10.47    83.80    64.44    82.35 prim:    925.24, red:     925.24
UM TTTSOLUTION  1:   3 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:   4 63(sub) 88(all), aP(31, 0)    9.89   10.01   10.47  83.80  64.44  82.35 pr:    925.24, r:     925.24
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTTSOLUTION  1:   5 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:   6 63(sub) 88(all), aP(31, 0)    9.89   10.01   10.47  83.80  64.44  82.35 pr:    925.24, r:     925.24
UM TTTSOLUTION  3:   7 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:   8 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  5:   9 66(sub) 81(all), mC(20, 2)   22.81   19.86   14.91  90.40 106.57  90.42 pr:   3236.27, r:    6472.54
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTTSOLUTION  1:  10 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  11 63(sub) 88(all), aP(31, 0)    9.89   10.01   10.47  83.80  64.44  82.35 pr:    925.24, r:     925.24
UM TTTSOLUTION  3:  12 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  13 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  5:  14 66(sub) 81(all), mC(20, 2)   22.81   19.86   14.91  90.40 106.57  90.42 pr:   3236.27, r:    6472.54
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTTSOLUTION  1:  15 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  16 63(sub) 88(all), aP(31, 0)    9.89   10.01   10.47  83.80  64.44  82.35 pr:    925.24, r:     925.24
UM TTTSOLUTION  3:  17 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  18 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  5:  19 59(sub) 83(all), aP(31, 0)   10.49   14.54   14.86  61.95  69.99  71.64 pr:   1847.24, r:    1847.24
UM TTTSOLUTION  6:  20 66(sub) 81(all), mC(20, 2)   22.81   19.86   14.91  90.40 106.57  90.42 pr:   3236.27, r:    6472.54
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  22 64(sub) 88(all), aP(31, 0)    9.89   10.45   15.10  87.62  78.27  64.63 pr:   1377.92, r:    1377.92
UM TTTSOLUTION  3:  23 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  24 60(sub) 85(all), mC(39, 2)   19.56    7.45   13.10  90.27 105.44  89.87 pr:    920.97, r:    1841.94
UM TTTSOLUTION  5:  25 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  6:  26 61(sub) 83(all), aP(31, 0)   14.61   14.95   18.72  78.13  70.64  74.99 pr:   3694.59, r:    3694.59
UM TTTSOLUTION  7:  27 57(sub) 82(all), mC(14, 2)   13.10   14.96   19.56  90.07 105.41  89.23 pr:   1847.58, r:    3695.16
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTTSOLUTION  1:  28 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  29 64(sub) 88(all), aP(31, 0)    9.89   10.45   15.10  87.62  78.27  64.63 pr:   1377.92, r:    1377.92
UM TTTSOLUTION  3:  30 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  31 60(sub) 85(all), mC(39, 2)   19.56    7.45   13.10  90.27 105.44  89.87 pr:    920.97, r:    1841.94
UM TTTSOLUTION  5:  32 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  6:  33 60(sub) 84(all), aP(31, 0)   10.89   15.11   21.04  70.68  87.78  81.59 pr:   3231.51, r:    3231.51
UM TTTSOLUTION  7:  34 61(sub) 83(all), aP(31, 0)   14.61   14.95   18.72  78.13  70.64  74.99 pr:   3694.59, r:    3694.59
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  36 64(sub) 88(all), aP(31, 0)    9.89   10.45   15.10  87.62  78.27  64.63 pr:   1377.92, r:    1377.92
UM TTTSOLUTION  3:  37 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  38 60(sub) 85(all), mC(39, 2)   19.56    7.45   13.10  90.27 105.44  89.87 pr:    920.97, r:    1841.94
UM TTTSOLUTION  5:  39 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  6:  40 60(sub) 84(all), aP(31, 0)   10.89   15.11   21.04  70.68  87.78  81.59 pr:   3231.51, r:    3231.51
UM TTTSOLUTION  7:  41 61(sub) 83(all), aP(31, 0)   14.61   14.95   18.72  78.13  70.64  74.99 pr:   3694.59, r:    3694.59
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTTSOLUTION  1:  42 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  43 64(sub) 88(all), aP(31, 0)    9.89   10.45   15.10  87.62  78.27  64.63 pr:   1377.92, r:    1377.92
UM TTTSOLUTION  3:  44 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  45 60(sub) 85(all), mC(39, 2)   19.56    7.45   13.10  90.27 105.44  89.87 pr:    920.97, r:    1841.94
UM TTTSOLUTION  5:  46 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  6:  47 60(sub) 84(all), aP(31, 0)   10.89   15.11   21.04  70.68  87.78  81.59 pr:   3231.51, r:    3231.51
UM TTTSOLUTION  7:  48 61(sub) 83(all), aP(31, 0)   14.61   14.95   18.72  78.13  70.64  74.99 pr:   3694.59, r:    3694.59
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  50 64(sub) 88(all), aP(31, 0)    9.89   10.45   15.10  87.62  78.27  64.63 pr:   1377.92, r:    1377.92
UM TTTSOLUTION  3:  51 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  52 60(sub) 85(all), mC(39, 2)   19.56    7.45   13.10  90.27 105.44  89.87 pr:    920.97, r:    1841.94
UM TTTSOLUTION  5:  53 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  6:  54 60(sub) 84(all), aP(31, 0)   10.89   15.11   21.04  70.68  87.78  81.59 pr:   3231.51, r:    3231.51
UM TTTSOLUTION  7:  55 61(sub) 83(all), aP(31, 0)   14.61   14.95   18.72  78.13  70.64  74.99 pr:   3694.59, r:    3694.59
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
UM TTTSOLUTION  1:  56 64(sub) 89(all), mI(41, 2)    6.56    7.45   18.92  89.92  94.14  89.84 pr:    461.44, r:     922.89
UM TTTSOLUTION  2:  57 64(sub) 88(all), aP(31, 0)    9.89   10.45   15.10  87.62  78.27  64.63 pr:   1377.92, r:    1377.92
UM TTTSOLUTION  3:  58 68(sub) 86(all), aP(44, 0)    9.90   14.62   17.30 101.34  97.90 106.44 pr:   2306.27, r:    2306.27
UM TTTSOLUTION  4:  59 60(sub) 85(all), mC(39, 2)   19.56    7.45   13.10  90.27 105.44  89.87 pr:    920.97, r:    1841.94
UM TTTSOLUTION  5:  60 62(sub) 84(all), aP(31, 0)   10.89   14.95   18.72  78.10  78.32  69.93 pr:   2771.18, r:    2771.18
UM TTTSOLUTION  6:  61 60(sub) 84(all), aP(31, 0)   10.89   15.11   21.04  70.68  87.78  81.59 pr:   3231.51, r:    3231.51
UM TTTSOLUTION  7:  62 61(sub) 83(all), aP(31, 0)   14.61   14.95   18.72  78.13  70.64  74.99 pr:   3694.59, r:    3694.59
Peak table: 214(sub) 214(all)
Best cell:    64 indexed, Niggli mI(41, 2):     6.56     7.45    18.92    89.92    94.14    89.84 prim:    461.44, red:     922.89
Make subset: 0.00002
Make T-vectors: 0.04908
Make unit cell: 0.16147
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 88 obs out of 214 (total:214,skipped:0) (41.12%)
   UB - matrix:
       0.001162    0.003478    0.000595   (  0.000007    0.000023    0.000002 )
       0.002465    0.000104    0.002286   (  0.000004    0.000012    0.000001 )
       0.002884   -0.000994   -0.001223   (  0.000005    0.000016    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.561(8)   7.51(3)  10.460(14)       
      110.8(2)   104.44(11) 90.0(2)    
      V = 464(2) 
UB fit with 88 obs out of 214 (total:214,skipped:0) (41.12%)
   UB - matrix:
       0.001154    0.003453    0.000595   (  0.000004    0.000016    0.000002 )
       0.002469    0.000103    0.002290   (  0.000003    0.000011    0.000002 )
       0.002885   -0.000989   -0.001221   (  0.000003    0.000013    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.561(8)   7.51(3)  10.460(14)       
      110.8(2)   104.44(11) 90.0(2)    
      V = 464(2) 
UB fit with 88 obs out of 214 (total:214,skipped:0) (41.12%)
   UB - matrix:
       0.001154    0.003453    0.000595   (  0.000004    0.000016    0.000002 )
       0.002469    0.000103    0.002290   (  0.000003    0.000011    0.000002 )
       0.002885   -0.000989   -0.001221   (  0.000003    0.000013    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.561(8)   7.51(3)  10.460(14)       
      110.8(2)   104.44(11) 90.0(2)    
      V = 464(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 88 obs out of 214 (total:214,skipped:0) (41.12%)
   UB - matrix:
       0.001154    0.003453    0.000595   (  0.000004    0.000016    0.000002 )
       0.002469    0.000103    0.002290   (  0.000003    0.000011    0.000002 )
       0.002885   -0.000989   -0.001221   (  0.000003    0.000013    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.561(8)   7.51(3)  10.460(14)       
      110.8(2)   104.44(11) 90.0(2)    
      V = 464(2) 
   No constraint
   UB - matrix:
       0.000857   -0.003165   -0.000297   (  0.000004    0.000018    0.000001 )
       0.001326    0.001030   -0.001144   (  0.000003    0.000011    0.000001 )
       0.003496    0.000381    0.000610   (  0.000003    0.000014    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000857   -0.003165   -0.000297   (  0.000004    0.000018    0.000001 )
       0.001326    0.001030   -0.001144   (  0.000003    0.000011    0.000001 )
       0.003496    0.000381    0.000610   (  0.000003    0.000014    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 214 (total:214,skipped:0) (41.59%)
    unit cell:
       6.559(9)  7.49(3)  18.91(3)       
      89.9(2)   94.06(12) 89.9(2)  
      V = 927(5) 
    unit cell:
       6.582(6)  7.45(12) 18.950(14)       
      90.0      94.01(6)  90.0       
      V = 927(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:49 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:49 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: 821 peaks in the peak location table
821 peak locations are merged to 215 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 215 unindexed peaks to the CrysAlis peak table (215 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
179 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 1726749769!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.09251
Make unit cell: 0.04356
Primitive unit cell refinement
UB fit with 35 obs out of 179 (total:179,skipped:0) (19.55%)
   UB - matrix:
       0.001154    0.003453    0.000595   (  0.000004    0.000018    0.000001 )
       0.002469    0.000103    0.002290   (  0.000003    0.000011    0.000001 )
       0.002885   -0.000989   -0.001221   (  0.000003    0.000014    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.543(11)   7.50(5)  10.50(2)       
      111.2(4)    103.99(17) 90.1(3)  
      V = 464(3) 
   No constraint
   UB - matrix:
       0.000866   -0.003169   -0.000297   (  0.000007    0.000023    0.000002 )
       0.001330    0.001023   -0.001139   (  0.000003    0.000009    0.000001 )
       0.003502    0.000387    0.000617   (  0.000003    0.000009    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000866   -0.003169   -0.000297   (  0.000007    0.000023    0.000002 )
       0.001330    0.001023   -0.001139   (  0.000003    0.000009    0.000001 )
       0.003502    0.000387    0.000617   (  0.000003    0.000009    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 179 (total:179,skipped:0) (18.99%)
    unit cell:
       6.547(7)  7.49(4)  18.94(2)       
      90.2(2)   94.35(10) 89.9(2)  
      V = 926(6) 
    unit cell:
       6.480(5)  7.61(6) 18.819(9)       
      90.0      94.37(6) 90.0      
      V = 926(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 1726749769!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 215(sub) 215(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTTSOLUTION  1:   2 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTTSOLUTION  1:   3 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTTSOLUTION  1:   4 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTTSOLUTION  1:   6 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTTSOLUTION  1:   8 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
UM TTTSOLUTION  1:  10 64(sub) 83(all), mC(14, 2)   13.10   14.99   18.90  89.96  94.10  89.61 pr:   1851.22, r:    3702.43
Peak table: 215(sub) 215(all)
Best cell:    64 indexed, Niggli mC(14, 2):    13.10    14.99    18.90    89.96    94.10    89.61 prim:   1851.22, red:    3702.43
Make subset: 0.00001
Make T-vectors: 0.02579
Make unit cell: 0.03372
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 87 obs out of 215 (total:215,skipped:0) (40.47%)
   UB - matrix:
       0.002016   -0.001152   -0.000298   (  0.000007    0.000023    0.000002 )
       0.000150    0.001177   -0.001144   (  0.000003    0.000009    0.000001 )
       0.001566    0.001933    0.000612   (  0.000003    0.000009    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(3)   9.96(2)  18.91(3)       
      92.64(15) 92.75(17) 97.5(2)  
      V = 1850(8) 
UB fit with 87 obs out of 215 (total:215,skipped:0) (40.47%)
   UB - matrix:
       0.002015   -0.001155   -0.000297   (  0.000009    0.000007    0.000001 )
       0.000149    0.001178   -0.001144   (  0.000006    0.000005    0.000001 )
       0.001560    0.001938    0.000611   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(3)   9.96(2)  18.91(3)       
      92.64(15) 92.75(17) 97.5(2)  
      V = 1850(8) 
UB fit with 87 obs out of 215 (total:215,skipped:0) (40.47%)
   UB - matrix:
       0.002015   -0.001155   -0.000297   (  0.000009    0.000007    0.000001 )
       0.000149    0.001178   -0.001144   (  0.000006    0.000005    0.000001 )
       0.001560    0.001938    0.000611   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(3)   9.96(2)  18.91(3)       
      92.64(15) 92.75(17) 97.5(2)  
      V = 1850(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 87 obs out of 215 (total:215,skipped:0) (40.47%)
   UB - matrix:
       0.002015   -0.001155   -0.000297   (  0.000009    0.000007    0.000001 )
       0.000149    0.001178   -0.001144   (  0.000006    0.000005    0.000001 )
       0.001560    0.001938    0.000611   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.93(3)   9.96(2)  18.91(3)       
      92.64(15) 92.75(17) 97.5(2)  
      V = 1850(8) 
   No constraint
   UB - matrix:
       0.000432   -0.001591   -0.000298   (  0.000001    0.000006    0.000001 )
       0.000663    0.000516   -0.001144   (  0.000001    0.000005    0.000001 )
       0.001749    0.000187    0.000612   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000432   -0.001591   -0.000298   (  0.000001    0.000006    0.000001 )
       0.000663    0.000516   -0.001144   (  0.000001    0.000005    0.000001 )
       0.001749    0.000187    0.000612   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 83 obs out of 215 (total:215,skipped:0) (38.60%)
    unit cell:
      13.106(13) 14.91(5) 18.90(2)        
      89.98(17)  94.11(9) 89.70(17) 
      V = 3684(13) 
    unit cell:
      13.086(10) 15.0(2)  18.833(12)       
      90.0       94.02(5) 90.0       
      V = 3684(50) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:49 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:49 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: 840 peaks in the peak location table
840 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 14:42:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
182 peak differences on 99 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749769!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.08945
Make unit cell: 0.03244
Primitive unit cell refinement
UB fit with 32 obs out of 182 (total:182,skipped:0) (17.58%)
   UB - matrix:
       0.002015   -0.001155   -0.000297   (  0.000001    0.000006    0.000001 )
       0.000149    0.001178   -0.001144   (  0.000001    0.000005    0.000001 )
       0.001560    0.001938    0.000611   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)   9.95(2)  18.94(3)       
      93.20(14) 92.50(17) 97.6(2)  
      V = 1852(8) 
   No constraint
   UB - matrix:
       0.000433   -0.001592   -0.000297   (  0.000003    0.000009    0.000002 )
       0.000665    0.000512   -0.001139   (  0.000002    0.000005    0.000001 )
       0.001749    0.000198    0.000616   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000433   -0.001592   -0.000297   (  0.000003    0.000009    0.000002 )
       0.000665    0.000512   -0.001139   (  0.000002    0.000005    0.000001 )
       0.001749    0.000198    0.000616   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 182 (total:182,skipped:0) (18.68%)
    unit cell:
      13.104(15) 14.90(7)  18.95(3)        
      90.3(2)    94.32(10) 89.93(19) 
      V = 3691(19) 
    unit cell:
      12.927(9) 15.27(14) 18.757(12)       
      90.0      94.33(6)  90.0       
      V = 3691(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 1726749769!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 24(sub) 33(all), aP(44, 0)    2.76    2.99   11.20  92.75  94.30 116.40 pr:     82.36, r:      82.36
UM TTTSOLUTION  2:   2 24(sub) 29(all), aP(44, 0)    2.79    3.16   11.73  90.56  93.21 109.44 pr:     97.24, r:      97.24
UM TTTSOLUTION  3:   3 33(sub) 27(all), aP(31, 0)    2.52    2.95    9.30  81.02  85.60  86.98 pr:     67.82, r:      67.82
Peak table: 219(sub) 219(all)
Best cell:    24 indexed, Niggli aP(44, 0):     2.76     2.99    11.20    92.75    94.30   116.40 prim:     82.36, red:      82.36
UM TTTSOLUTION  1:   4 30(sub) 32(all), aP(44, 0)    2.71    2.95   10.75  92.88  96.08 111.75 pr:     78.98, r:      78.98
UM TTTSOLUTION  2:   5 24(sub) 29(all), aP(44, 0)    2.79    3.16   11.73  90.56  93.21 109.44 pr:     97.24, r:      97.24
UM TTTSOLUTION  3:   6 33(sub) 27(all), aP(31, 0)    2.52    2.95    9.30  81.02  85.60  86.98 pr:     67.82, r:      67.82
Peak table: 219(sub) 219(all)
Best cell:    30 indexed, Niggli aP(44, 0):     2.71     2.95    10.75    92.88    96.08   111.75 prim:     78.98, red:      78.98
UM TTTSOLUTION  1:   7 30(sub) 32(all), aP(44, 0)    2.71    2.95   10.75  92.88  96.08 111.75 pr:     78.98, r:      78.98
UM TTTSOLUTION  2:   8 24(sub) 29(all), aP(44, 0)    2.79    3.16   11.73  90.56  93.21 109.44 pr:     97.24, r:      97.24
UM TTTSOLUTION  3:   9 33(sub) 27(all), aP(31, 0)    2.52    2.95    9.30  81.02  85.60  86.98 pr:     67.82, r:      67.82
Peak table: 219(sub) 219(all)
Best cell:    30 indexed, Niggli aP(44, 0):     2.71     2.95    10.75    92.88    96.08   111.75 prim:     78.98, red:      78.98
UM TTTSOLUTION  1:  10 30(sub) 32(all), aP(44, 0)    2.71    2.95   10.75  92.88  96.08 111.75 pr:     78.98, r:      78.98
UM TTTSOLUTION  2:  11 24(sub) 29(all), aP(44, 0)    2.79    3.16   11.73  90.56  93.21 109.44 pr:     97.24, r:      97.24
UM TTTSOLUTION  3:  12 33(sub) 27(all), aP(31, 0)    2.52    2.95    9.30  81.02  85.60  86.98 pr:     67.82, r:      67.82
Peak table: 219(sub) 219(all)
Best cell:    30 indexed, Niggli aP(44, 0):     2.71     2.95    10.75    92.88    96.08   111.75 prim:     78.98, red:      78.98
UM TTTSOLUTION  1:  13 30(sub) 32(all), aP(44, 0)    2.71    2.95   10.75  92.88  96.08 111.75 pr:     78.98, r:      78.98
UM TTTSOLUTION  2:  14 24(sub) 29(all), aP(44, 0)    2.79    3.16   11.73  90.56  93.21 109.44 pr:     97.24, r:      97.24
UM TTTSOLUTION  3:  15 33(sub) 27(all), aP(31, 0)    2.52    2.95    9.30  81.02  85.60  86.98 pr:     67.82, r:      67.82
Peak table: 219(sub) 219(all)
Best cell:    30 indexed, Niggli aP(44, 0):     2.71     2.95    10.75    92.88    96.08   111.75 prim:     78.98, red:      78.98
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTTSOLUTION  1:  17 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTTSOLUTION  1:  18 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTTSOLUTION  1:  19 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTTSOLUTION  1:  21 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
UM TTTSOLUTION  2:  23 64(sub) 87(all), aP(31, 0)   16.30   20.44   21.04  68.89  87.30  81.02 pr:   6461.36, r:    6461.36
UM TTTSOLUTION  3:  24 69(sub) 84(all), mC(39, 2)   26.23   15.07   18.90  90.53  94.09  89.55 pr:   3724.78, r:    7449.56
UM TTTSOLUTION  4:  25 60(sub) 82(all), mI(37, 2)   20.43   15.06   36.60  89.66  98.36  89.87 pr:   5568.21, r:   11136.42
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
UM TTTSOLUTION  1:  26 65(sub) 86(all), mC(14, 2)   13.10   15.05   18.89  89.52  94.10  89.46 pr:   1857.25, r:    3714.49
UM TTTSOLUTION  2:  27 64(sub) 87(all), aP(31, 0)   16.30   20.44   21.04  68.89  87.30  81.02 pr:   6461.36, r:    6461.36
UM TTTSOLUTION  3:  28 69(sub) 84(all), mC(39, 2)   26.23   15.07   18.90  90.53  94.09  89.55 pr:   3724.78, r:    7449.56
UM TTTSOLUTION  4:  29 60(sub) 82(all), mI(37, 2)   20.43   15.06   36.60  89.66  98.36  89.87 pr:   5568.21, r:   11136.42
Peak table: 219(sub) 219(all)
Best cell:    65 indexed, Niggli mC(14, 2):    13.10    15.05    18.89    89.52    94.10    89.46 prim:   1857.25, red:    3714.49
Make subset: 0.00001
Make T-vectors: 0.02469
Make unit cell: 0.08778
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 88 obs out of 219 (total:219,skipped:0) (40.18%)
   UB - matrix:
       0.002007   -0.001142   -0.000299   (  0.000003    0.000009    0.000002 )
       0.000141    0.001184   -0.001145   (  0.000002    0.000005    0.000001 )
       0.001578    0.001924    0.000612   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2)  18.91(3)       
      92.57(14) 92.82(17) 97.7(2)  
      V = 1854(7) 
UB fit with 88 obs out of 219 (total:219,skipped:0) (40.18%)
   UB - matrix:
       0.002011   -0.001152   -0.000297   (  0.000008    0.000007    0.000001 )
       0.000147    0.001180   -0.001144   (  0.000006    0.000005    0.000001 )
       0.001562    0.001936    0.000611   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2)  18.91(3)       
      92.57(14) 92.82(17) 97.7(2)  
      V = 1854(7) 
UB fit with 89 obs out of 219 (total:219,skipped:0) (40.64%)
   UB - matrix:
       0.002013   -0.001154   -0.000297   (  0.000008    0.000007    0.000001 )
       0.000148    0.001178   -0.001144   (  0.000006    0.000005    0.000001 )
       0.001562    0.001937    0.000611   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)   9.97(2)  18.91(3)       
      92.61(14) 92.78(17) 97.6(2)  
      V = 1852(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 88 obs out of 219 (total:219,skipped:0) (40.18%)
   UB - matrix:
       0.002011   -0.001152   -0.000297   (  0.000008    0.000007    0.000001 )
       0.000147    0.001180   -0.001144   (  0.000006    0.000005    0.000001 )
       0.001562    0.001936    0.000611   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2)  18.91(3)       
      92.57(14) 92.82(17) 97.7(2)  
      V = 1854(7) 
   No constraint
   UB - matrix:
       0.000431   -0.001589   -0.000298   (  0.000001    0.000006    0.000001 )
       0.000663    0.000517   -0.001144   (  0.000001    0.000005    0.000001 )
       0.001750    0.000186    0.000612   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000431   -0.001589   -0.000298   (  0.000001    0.000006    0.000001 )
       0.000663    0.000517   -0.001144   (  0.000001    0.000005    0.000001 )
       0.001750    0.000186    0.000612   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 85 obs out of 219 (total:219,skipped:0) (38.81%)
    unit cell:
      13.106(13) 14.93(4) 18.90(2)        
      89.94(17)  94.12(9) 89.69(17) 
      V = 3688(13) 
    unit cell:
      13.095(10) 15.0(2)  18.845(12)       
      90.0       94.02(5) 90.0       
      V = 3688(50) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:50 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:50 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: 846 peaks in the peak location table
846 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 14:42:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
182 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 1726749770!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.08954
Make unit cell: 0.04430
Primitive unit cell refinement
UB fit with 35 obs out of 182 (total:182,skipped:0) (19.23%)
   UB - matrix:
       0.002011   -0.001152   -0.000297   (  0.000001    0.000006    0.000001 )
       0.000147    0.001180   -0.001144   (  0.000001    0.000005    0.000001 )
       0.001562    0.001936    0.000611   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)   9.96(2)  18.94(3)       
      93.19(16) 92.55(19) 97.7(2)  
      V = 1851(8) 
   No constraint
   UB - matrix:
       0.000432   -0.001589   -0.000298   (  0.000003    0.000008    0.000002 )
       0.000666    0.000510   -0.001138   (  0.000002    0.000006    0.000001 )
       0.001750    0.000195    0.000617   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000432   -0.001589   -0.000298   (  0.000003    0.000008    0.000002 )
       0.000666    0.000510   -0.001138   (  0.000002    0.000006    0.000001 )
       0.001750    0.000195    0.000617   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 182 (total:182,skipped:0) (19.78%)
    unit cell:
      13.097(15) 14.94(6)  18.96(3)        
      90.3(2)    94.33(10) 89.86(18) 
      V = 3697(18) 
    unit cell:
      12.940(8) 15.26(13) 18.772(12)       
      90.0      94.32(6)  90.0       
      V = 3697(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 1726749770!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:   2 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:   3 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:   4 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTTSOLUTION  1:   5 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:   6 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:   7 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:   8 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTTSOLUTION  1:   9 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  10 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  11 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:  12 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTTSOLUTION  1:  13 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  14 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  15 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:  16 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  18 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  19 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:  20 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTTSOLUTION  1:  21 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  22 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  23 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:  24 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  26 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  27 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  4:  28 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTTSOLUTION  1:  29 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  30 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  31 65(sub) 88(all), mP(35, 1)   18.91   14.96   19.64  89.57  94.08  90.01 pr:   5539.48, r:    5539.48
UM TTTSOLUTION  4:  32 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  5:  33 65(sub) 87(all), aP(31, 0)    9.90   21.78   23.47  66.20  84.81  88.97 pr:   4609.24, r:    4609.24
UM TTTSOLUTION  6:  34 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  36 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  37 65(sub) 88(all), mP(35, 1)   18.91   14.96   19.64  89.57  94.08  90.01 pr:   5539.48, r:    5539.48
UM TTTSOLUTION  4:  38 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  5:  39 65(sub) 87(all), aP(31, 0)    9.90   21.78   23.47  66.20  84.81  88.97 pr:   4609.24, r:    4609.24
UM TTTSOLUTION  6:  40 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
UM TTTSOLUTION  1:  41 67(sub) 89(all), aP(31, 0)    9.92   10.00   10.46  64.42  84.25  82.30 pr:    926.78, r:     926.78
UM TTTSOLUTION  2:  42 65(sub) 89(all), aP(44, 0)    9.92   17.29   21.78  93.24  91.04  97.83 pr:   3690.48, r:    3690.48
UM TTTSOLUTION  3:  43 65(sub) 88(all), mP(35, 1)   18.91   14.96   19.64  89.57  94.08  90.01 pr:   5539.48, r:    5539.48
UM TTTSOLUTION  4:  44 64(sub) 87(all), aP(31, 0)   13.68   14.61   15.09  74.59  74.00  83.70 pr:   2792.40, r:    2792.40
UM TTTSOLUTION  5:  45 65(sub) 87(all), aP(31, 0)    9.90   21.78   23.47  66.20  84.81  88.97 pr:   4609.24, r:    4609.24
UM TTTSOLUTION  6:  46 65(sub) 85(all), mC(14, 2)   13.10   15.03   18.90  89.62  94.06  89.57 pr:   1856.00, r:    3712.00
Peak table: 219(sub) 219(all)
Best cell:    67 indexed, Niggli aP(31, 0):     9.92    10.00    10.46    64.42    84.25    82.30 prim:    926.78, red:     926.78
Make subset: 0.00001
Make T-vectors: 0.03696
Make unit cell: 0.08894
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 89 obs out of 219 (total:219,skipped:0) (40.64%)
   UB - matrix:
       0.002018    0.000853    0.000598   (  0.000003    0.000008    0.000002 )
       0.000164   -0.002311    0.002289   (  0.000002    0.000006    0.000001 )
       0.001559   -0.001326   -0.001222   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)  9.97(2) 10.48(2)       
      64.3(2)  83.9(2)  82.4(2)  
      V = 926(4) 
UB fit with 89 obs out of 219 (total:219,skipped:0) (40.64%)
   UB - matrix:
       0.002013    0.000858    0.000594   (  0.000009    0.000007    0.000002 )
       0.000149   -0.002323    0.002288   (  0.000006    0.000005    0.000002 )
       0.001560   -0.001326   -0.001222   (  0.000006    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)  9.97(2) 10.48(2)       
      64.3(2)  83.9(2)  82.4(2)  
      V = 926(4) 
UB fit with 89 obs out of 219 (total:219,skipped:0) (40.64%)
   UB - matrix:
       0.002013    0.000858    0.000594   (  0.000009    0.000007    0.000002 )
       0.000149   -0.002323    0.002288   (  0.000006    0.000005    0.000002 )
       0.001560   -0.001326   -0.001222   (  0.000006    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)  9.97(2) 10.48(2)       
      64.3(2)  83.9(2)  82.4(2)  
      V = 926(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 89 obs out of 219 (total:219,skipped:0) (40.64%)
   UB - matrix:
       0.002013    0.000858    0.000594   (  0.000009    0.000007    0.000002 )
       0.000149   -0.002323    0.002288   (  0.000006    0.000005    0.000002 )
       0.001560   -0.001326   -0.001222   (  0.000006    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.94(3)  9.97(2) 10.48(2)       
      64.3(2)  83.9(2)  82.4(2)  
      V = 926(4) 
   UB - matrix:
       0.002013    0.000858    0.000594   (  0.000009    0.000007    0.000002 )
       0.000149   -0.002323    0.002288   (  0.000006    0.000005    0.000002 )
       0.001560   -0.001326   -0.001222   (  0.000006    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 219 (total:219,skipped:0) (40.64%)
    unit cell:
       9.94(3)  9.97(2) 10.48(2)       
      64.3(2)  83.9(2)  82.4(2)  
      V = 926(4) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:50 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: 874 peaks in the peak location table
874 peak locations are merged to 224 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 224 unindexed peaks to the CrysAlis peak table (224 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
185 peak differences on 103 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749770!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00005
Make T-vectors: 0.09876
Make unit cell: 0.03690
Primitive unit cell refinement
UB fit with 44 obs out of 185 (total:185,skipped:0) (23.78%)
   UB - matrix:
       0.002022    0.000862    0.000601   (  0.000011    0.000007    0.000004 )
       0.000148   -0.002322    0.002275   (  0.000008    0.000005    0.000003 )
       0.001563   -0.001325   -0.001237   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.90(4)  9.92(2) 10.45(2)       
      64.8(2)  84.0(2)  82.6(2)  
      V = 920(4) 
   UB - matrix:
       0.002022    0.000862    0.000601   (  0.000011    0.000007    0.000004 )
       0.000148   -0.002322    0.002275   (  0.000008    0.000005    0.000003 )
       0.001563   -0.001325   -0.001237   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 185 (total:185,skipped:0) (23.78%)
    unit cell:
       9.90(4)  9.92(2) 10.45(2)       
      64.8(2)  84.0(2)  82.6(2)  
      V = 920(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749771!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    52 indexed, Niggli aP(31, 0):     9.51    10.73    14.54    71.26    88.78    85.07 prim:   1398.88, red:    1398.88
UM TTTSOLUTION  1:   2 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    52 indexed, Niggli aP(31, 0):     9.51    10.73    14.54    71.26    88.78    85.07 prim:   1398.88, red:    1398.88
UM TTTSOLUTION  1:   3 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    52 indexed, Niggli aP(31, 0):     9.51    10.73    14.54    71.26    88.78    85.07 prim:   1398.88, red:    1398.88
UM TTTSOLUTION  1:   4 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    52 indexed, Niggli aP(31, 0):     9.51    10.73    14.54    71.26    88.78    85.07 prim:   1398.88, red:    1398.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:   6 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTTSOLUTION  1:   7 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:   8 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTTSOLUTION  1:   9 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:  10 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTTSOLUTION  1:  11 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:  12 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:  14 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTTSOLUTION  1:  15 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:  16 59(sub) 82(all), aP(31, 0)    5.00    9.91   10.49  64.36  84.04  82.47 pr:    463.61, r:     463.61
UM TTTSOLUTION  3:  17 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:  19 59(sub) 82(all), aP(31, 0)    5.00    9.91   10.49  64.36  84.04  82.47 pr:    463.61, r:     463.61
UM TTTSOLUTION  3:  20 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
UM TTTSOLUTION  1:  21 62(sub) 93(all), aP(31, 0)    9.88   10.02   10.48  83.75  64.35  82.25 pr:    924.78, r:     924.78
UM TTTSOLUTION  2:  22 59(sub) 82(all), aP(31, 0)    5.00    9.91   10.49  64.36  84.04  82.47 pr:    463.61, r:     463.61
UM TTTSOLUTION  3:  23 52(sub) 79(all), aP(31, 0)    9.51   10.73   14.54  71.26  88.78  85.07 pr:   1398.88, r:    1398.88
Peak table: 224(sub) 224(all)
Best cell:    62 indexed, Niggli aP(31, 0):     9.88    10.02    10.48    83.75    64.35    82.25 prim:    924.78, red:     924.78
Make subset: 0.00001
Make T-vectors: 0.02280
Make unit cell: 0.06885
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 93 obs out of 224 (total:224,skipped:0) (41.52%)
   UB - matrix:
      -0.002320   -0.001155    0.000597   (  0.000011    0.000007    0.000004 )
      -0.001308    0.001168    0.002286   (  0.000008    0.000005    0.000003 )
      -0.000961    0.001928   -0.001224   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2) 10.456(16)       
      84.06(15) 64.5(2)  82.4(2)    
      V = 926(4) 
UB fit with 93 obs out of 224 (total:224,skipped:0) (41.52%)
   UB - matrix:
      -0.002308   -0.001152    0.000595   (  0.000009    0.000007    0.000002 )
      -0.001290    0.001180    0.002290   (  0.000007    0.000006    0.000002 )
      -0.000951    0.001936   -0.001223   (  0.000006    0.000004    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2) 10.456(16)       
      84.06(15) 64.5(2)  82.4(2)    
      V = 926(4) 
UB fit with 93 obs out of 224 (total:224,skipped:0) (41.52%)
   UB - matrix:
      -0.002308   -0.001152    0.000595   (  0.000009    0.000007    0.000002 )
      -0.001290    0.001180    0.002290   (  0.000007    0.000006    0.000002 )
      -0.000951    0.001936   -0.001223   (  0.000006    0.000004    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2) 10.456(16)       
      84.06(15) 64.5(2)  82.4(2)    
      V = 926(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 93 obs out of 224 (total:224,skipped:0) (41.52%)
   UB - matrix:
      -0.002308   -0.001152    0.000595   (  0.000009    0.000007    0.000002 )
      -0.001290    0.001180    0.002290   (  0.000007    0.000006    0.000002 )
      -0.000951    0.001936   -0.001223   (  0.000006    0.000004    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.97(2) 10.456(16)       
      84.06(15) 64.5(2)  82.4(2)    
      V = 926(4) 
   UB - matrix:
      -0.002308   -0.001152    0.000595   (  0.000009    0.000007    0.000002 )
      -0.001290    0.001180    0.002290   (  0.000007    0.000006    0.000002 )
      -0.000951    0.001936   -0.001223   (  0.000006    0.000004    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 93 obs out of 224 (total:224,skipped:0) (41.52%)
    unit cell:
       9.95(3)   9.97(2) 10.456(16)       
      84.06(15) 64.5(2)  82.4(2)    
      V = 926(4) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:51 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: 886 peaks in the peak location table
886 peak locations are merged to 225 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 225 unindexed peaks to the CrysAlis peak table (225 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
186 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 1726749771!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10354
Make unit cell: 0.04157
Primitive unit cell refinement
UB fit with 33 obs out of 186 (total:186,skipped:0) (17.74%)
   UB - matrix:
      -0.002313   -0.001155    0.000603   (  0.000009    0.000006    0.000003 )
      -0.001288    0.001180    0.002276   (  0.000005    0.000003    0.000002 )
      -0.000940    0.001945   -0.001236   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.95(3)   9.947(19) 10.486(12)       
      83.57(12) 64.40(19)  82.4(2)    
      V = 926(4) 
   UB - matrix:
       0.001155    0.002313   -0.000603   (  0.000006    0.000009    0.000003 )
      -0.001180    0.001288   -0.002276   (  0.000003    0.000005    0.000002 )
      -0.001945    0.000940    0.001236   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 33 obs out of 186 (total:186,skipped:0) (17.74%)
    unit cell:
       9.947(19)  9.95(3)  10.486(12)       
      64.40(19)  83.57(12) 82.4(2)    
      V = 926(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749771!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 225(sub) 225(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 225(sub) 225(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 26(sub) 35(all), aP(44, 0)    2.44    2.81    4.70  94.64 102.17  91.86 pr:     31.31, r:      31.31
UM TTTSOLUTION  2:   2 28(sub) 33(all), aP(44, 0)    2.25    3.16    5.44  97.09  93.54 108.37 pr:     36.18, r:      36.18
Peak table: 225(sub) 225(all)
Best cell:    26 indexed, Niggli aP(44, 0):     2.44     2.81     4.70    94.64   102.17    91.86 prim:     31.31, red:      31.31
UM TTTSOLUTION  1:   3 26(sub) 35(all), aP(44, 0)    2.44    2.81    4.70  94.64 102.17  91.86 pr:     31.31, r:      31.31
UM TTTSOLUTION  2:   4 28(sub) 33(all), aP(44, 0)    2.25    3.16    5.44  97.09  93.54 108.37 pr:     36.18, r:      36.18
Peak table: 225(sub) 225(all)
Best cell:    26 indexed, Niggli aP(44, 0):     2.44     2.81     4.70    94.64   102.17    91.86 prim:     31.31, red:      31.31
UM TTTSOLUTION  1:   5 26(sub) 35(all), aP(44, 0)    2.44    2.81    4.70  94.64 102.17  91.86 pr:     31.31, r:      31.31
UM TTTSOLUTION  2:   6 28(sub) 33(all), aP(44, 0)    2.25    3.16    5.44  97.09  93.54 108.37 pr:     36.18, r:      36.18
Peak table: 225(sub) 225(all)
Best cell:    26 indexed, Niggli aP(44, 0):     2.44     2.81     4.70    94.64   102.17    91.86 prim:     31.31, red:      31.31
UM TTTSOLUTION  1:   7 26(sub) 35(all), aP(44, 0)    2.44    2.81    4.70  94.64 102.17  91.86 pr:     31.31, r:      31.31
UM TTTSOLUTION  2:   8 28(sub) 33(all), aP(44, 0)    2.25    3.16    5.44  97.09  93.54 108.37 pr:     36.18, r:      36.18
Peak table: 225(sub) 225(all)
Best cell:    26 indexed, Niggli aP(44, 0):     2.44     2.81     4.70    94.64   102.17    91.86 prim:     31.31, red:      31.31
Make subset: 0.00002
Make T-vectors: 0.06308
Make unit cell: 0.04352
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 225 (total:225,skipped:0) (13.33%)
   UB - matrix:
       0.008761   -0.001708   -0.001816   (  0.000006    0.000009    0.000003 )
      -0.005837   -0.002920   -0.004934   (  0.000003    0.000005    0.000002 )
       0.000327    0.008327   -0.001571   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000107    0.000013    0.000016   (  0.000005    0.000001    0.000001 )
       0.000013    0.000085    0.000004   (  0.000001    0.000000    0.000000 )
       0.000016    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.54(6)   2.756(13)  4.88(5)       
      92.0(6)  106(1)      97.1(9)  
      V = 32.6(9) 
UB fit with 30 obs out of 225 (total:225,skipped:0) (13.33%)
   UB - matrix:
       0.008145   -0.001707   -0.001662   (  0.000295    0.000075    0.000037 )
      -0.006350   -0.003145   -0.004806   (  0.000112    0.000029    0.000014 )
       0.000835    0.008478   -0.001698   (  0.000087    0.000022    0.000011 )
   M - matrix:
       0.000107    0.000013    0.000016   (  0.000005    0.000001    0.000001 )
       0.000013    0.000085    0.000004   (  0.000001    0.000000    0.000000 )
       0.000016    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.54(6)   2.756(13)  4.88(5)       
      92.0(6)  106(1)      97.1(9)  
      V = 32.6(9) 
UB fit with 35 obs out of 225 (total:225,skipped:0) (15.56%)
   UB - matrix:
       0.008145   -0.001707   -0.001662   (  0.000295    0.000075    0.000037 )
      -0.006350   -0.003145   -0.004806   (  0.000112    0.000029    0.000014 )
       0.000835    0.008478   -0.001698   (  0.000087    0.000022    0.000011 )
   M - matrix:
       0.000103    0.000013    0.000017   (  0.000006    0.000002    0.000001 )
       0.000013    0.000085    0.000003   (  0.000002    0.000001    0.000000 )
       0.000017    0.000003    0.000028   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.63(8)   2.75(2)  4.98(8)       
      91.4(10) 108(2)    97(1)    
      V = 34(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 30 obs out of 225 (total:225,skipped:0) (13.33%)
   UB - matrix:
       0.008761   -0.001708   -0.001816   (  0.000295    0.000075    0.000037 )
      -0.005837   -0.002920   -0.004934   (  0.000112    0.000029    0.000014 )
       0.000327    0.008327   -0.001571   (  0.000087    0.000022    0.000011 )
   M - matrix:
       0.000107    0.000013    0.000016   (  0.000005    0.000001    0.000001 )
       0.000013    0.000085    0.000004   (  0.000001    0.000000    0.000000 )
       0.000016    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.54(6)   2.756(13)  4.88(5)       
      92.0(6)  106(1)      97.1(9)  
      V = 32.6(9) 
   UB - matrix:
       0.008145   -0.001707   -0.001662   (  0.000295    0.000075    0.000037 )
      -0.006350   -0.003145   -0.004806   (  0.000112    0.000029    0.000014 )
       0.000835    0.008478   -0.001698   (  0.000087    0.000022    0.000011 )
   M - matrix:
       0.000107    0.000013    0.000016   (  0.000005    0.000001    0.000001 )
       0.000013    0.000085    0.000004   (  0.000001    0.000000    0.000000 )
       0.000016    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
UB fit with 35 obs out of 225 (total:225,skipped:0) (15.56%)
    unit cell:
       2.54(6)   2.756(13)  4.88(5)       
      92.0(6)  106(1)      97.1(9)  
      V = 32.6(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:52 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: 894 peaks in the peak location table
894 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 14:42:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
186 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 1726749772!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 186(sub) 186(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.09499
Make unit cell: 0.05368
Primitive unit cell refinement
UB fit with 7 obs out of 186 (total:186,skipped:0) (3.76%)
   UB - matrix:
       0.008761   -0.001708   -0.001816   (  0.000295    0.000075    0.000037 )
      -0.005837   -0.002920   -0.004934   (  0.000112    0.000029    0.000014 )
       0.000327    0.008327   -0.001571   (  0.000087    0.000022    0.000011 )
   M - matrix:
       0.000097   -0.000001    0.000012   (  0.000008    0.000002    0.000001 )
      -0.000001    0.000086    0.000009   (  0.000002    0.000001    0.000001 )
       0.000012    0.000009    0.000031   (  0.000001    0.000001    0.000000 )
    unit cell:
        2.61(10)   2.755(12)  4.67(7)       
      100.3(8)   103(2)      87(1)    
      V = 32(1) 
   UB - matrix:
       0.008485   -0.001579   -0.001719   (  0.000433    0.000171    0.000086 )
      -0.005004   -0.003422   -0.005154   (  0.000180    0.000071    0.000036 )
      -0.000507    0.008457   -0.001344   (  0.000083    0.000033    0.000016 )
   M - matrix:
       0.000097   -0.000001    0.000012   (  0.000008    0.000002    0.000001 )
      -0.000001    0.000086    0.000009   (  0.000002    0.000001    0.000001 )
       0.000012    0.000009    0.000031   (  0.000001    0.000001    0.000000 )
UB fit with 11 obs out of 186 (total:186,skipped:0) (5.91%)
    unit cell:
        2.61(10)   2.755(12)  4.67(7)       
      100.3(8)   103(2)      87(1)    
      V = 32(1) 
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 1726749772!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:   2 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTTSOLUTION  1:   3 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:   4 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTTSOLUTION  1:   5 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:   6 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTTSOLUTION  1:   7 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:   8 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:  10 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTTSOLUTION  1:  11 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:  12 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:  14 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTTSOLUTION  1:  15 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:  16 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:  18 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
UM TTTSOLUTION  1:  19 26(sub) 37(all), aP(31, 0)    2.24    3.18    5.36  82.53  87.69  69.58 pr:     35.48, r:      35.48
UM TTTSOLUTION  2:  20 29(sub) 29(all), aP(31, 0)    2.44    2.74    4.57  81.80  80.05  89.18 pr:     29.80, r:      29.80
Peak table: 226(sub) 226(all)
Best cell:    26 indexed, Niggli aP(31, 0):     2.24     3.18     5.36    82.53    87.69    69.58 prim:     35.48, red:      35.48
Make subset: 0.00001
Make T-vectors: 0.02971
Make unit cell: 0.04683
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 35 obs out of 226 (total:226,skipped:0) (15.49%)
   UB - matrix:
       0.009352    0.001566    0.001547   (  0.000433    0.000171    0.000086 )
      -0.005956    0.002355    0.003945   (  0.000180    0.000071    0.000036 )
       0.004477   -0.008001    0.002084   (  0.000083    0.000033    0.000016 )
   M - matrix:
       0.000109   -0.000037   -0.000003   (  0.000007    0.000005    0.000002 )
      -0.000037    0.000082   -0.000004   (  0.000005    0.000002    0.000001 )
      -0.000003   -0.000004    0.000022   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.63(6)  3.03(9)  5.36(10)       
      82(2)    84(2)    66(3)     
      V = 39(1) 
UB fit with 35 obs out of 226 (total:226,skipped:0) (15.49%)
   UB - matrix:
       0.008265    0.001098    0.001330   (  0.000224    0.000044    0.000028 )
      -0.005173    0.002678    0.004102   (  0.000316    0.000063    0.000039 )
       0.003760   -0.008596    0.001941   (  0.000596    0.000118    0.000074 )
   M - matrix:
       0.000109   -0.000037   -0.000003   (  0.000007    0.000005    0.000002 )
      -0.000037    0.000082   -0.000004   (  0.000005    0.000002    0.000001 )
      -0.000003   -0.000004    0.000022   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.63(6)  3.03(9)  5.36(10)       
      82(2)    84(2)    66(3)     
      V = 39(1) 
UB fit with 37 obs out of 226 (total:226,skipped:0) (16.37%)
   UB - matrix:
       0.008265    0.001098    0.001330   (  0.000224    0.000044    0.000028 )
      -0.005173    0.002678    0.004102   (  0.000316    0.000063    0.000039 )
       0.003760   -0.008596    0.001941   (  0.000596    0.000118    0.000074 )
   M - matrix:
       0.000107   -0.000041   -0.000002   (  0.000007    0.000005    0.000002 )
      -0.000041    0.000084   -0.000005   (  0.000005    0.000001    0.000001 )
      -0.000002   -0.000005    0.000023   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.71(7)  3.08(8)  5.33(9)       
      81(2)    84(2)    64(3)    
      V = 39(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 35 obs out of 226 (total:226,skipped:0) (15.49%)
   UB - matrix:
       0.009352    0.001566    0.001547   (  0.000224    0.000044    0.000028 )
      -0.005956    0.002355    0.003945   (  0.000316    0.000063    0.000039 )
       0.004477   -0.008001    0.002084   (  0.000596    0.000118    0.000074 )
   M - matrix:
       0.000109   -0.000037   -0.000003   (  0.000007    0.000005    0.000002 )
      -0.000037    0.000082   -0.000004   (  0.000005    0.000002    0.000001 )
      -0.000003   -0.000004    0.000022   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.63(6)  3.03(9)  5.36(10)       
      82(2)    84(2)    66(3)     
      V = 39(1) 
   UB - matrix:
       0.008265    0.001098    0.001330   (  0.000224    0.000044    0.000028 )
      -0.005173    0.002678    0.004102   (  0.000316    0.000063    0.000039 )
       0.003760   -0.008596    0.001941   (  0.000596    0.000118    0.000074 )
   M - matrix:
       0.000109   -0.000037   -0.000003   (  0.000007    0.000005    0.000002 )
      -0.000037    0.000082   -0.000004   (  0.000005    0.000002    0.000001 )
      -0.000003   -0.000004    0.000022   (  0.000002    0.000001    0.000000 )
UB fit with 37 obs out of 226 (total:226,skipped:0) (16.37%)
    unit cell:
       2.63(6)  3.03(9)  5.36(10)       
      82(2)    84(2)    66(3)     
      V = 39(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:52 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: 905 peaks in the peak location table
905 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 14:42:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
190 peak differences on 106 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749772!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10111
Make unit cell: 0.06241
Primitive unit cell refinement
UB fit with 12 obs out of 190 (total:190,skipped:0) (6.32%)
   UB - matrix:
       0.009352    0.001566    0.001547   (  0.000224    0.000044    0.000028 )
      -0.005956    0.002355    0.003945   (  0.000316    0.000063    0.000039 )
       0.004477   -0.008001    0.002084   (  0.000596    0.000118    0.000074 )
   M - matrix:
       0.000134   -0.000029   -0.000001   (  0.000012    0.000006    0.000002 )
      -0.000029    0.000070   -0.000002   (  0.000006    0.000004    0.000001 )
      -0.000001   -0.000002    0.000022   (  0.000002    0.000001    0.000001 )
    unit cell:
       2.28(10)  3.14(11)  5.39(14)       
      86(3)     87(3)     73(4)     
      V = 37(2) 
   UB - matrix:
       0.009290    0.001635    0.001536   (  0.000529    0.000203    0.000069 )
      -0.005770    0.002557    0.003970   (  0.000440    0.000169    0.000057 )
       0.003752   -0.007817    0.001927   (  0.000689    0.000265    0.000089 )
   M - matrix:
       0.000134   -0.000029   -0.000001   (  0.000012    0.000006    0.000002 )
      -0.000029    0.000070   -0.000002   (  0.000006    0.000004    0.000001 )
      -0.000001   -0.000002    0.000022   (  0.000002    0.000001    0.000001 )
UB fit with 12 obs out of 190 (total:190,skipped:0) (6.32%)
    unit cell:
       2.28(10)  3.14(11)  5.39(14)       
      86(3)     87(3)     73(4)     
      V = 37(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749772!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:   2 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:   3 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:   4 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTTSOLUTION  1:   5 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:   6 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:   7 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:   8 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTTSOLUTION  1:   9 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  10 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  11 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  12 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTTSOLUTION  1:  13 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  14 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  15 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  16 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  18 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  19 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  20 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTTSOLUTION  1:  21 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  22 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  23 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  24 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  26 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  27 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  28 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTTSOLUTION  1:  29 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  30 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  31 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  32 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  34 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  35 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  36 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
UM TTTSOLUTION  1:  37 23(sub) 34(all), mP(35, 1)    2.62    2.43    5.19  89.50  93.57  90.94 pr:     32.91, r:      32.91
UM TTTSOLUTION  2:  38 30(sub) 35(all), aP(44, 0)    2.65    2.90    6.79  97.33  94.30 116.39 pr:     45.83, r:      45.83
UM TTTSOLUTION  3:  39 29(sub) 34(all), aP(44, 0)    2.75    2.83    7.23  91.59  96.16 106.68 pr:     53.54, r:      53.54
UM TTTSOLUTION  4:  40 23(sub) 33(all), aP(44, 0)    2.53    2.69    6.07  97.23  92.08 104.27 pr:     39.73, r:      39.73
Peak table: 230(sub) 230(all)
Best cell:    23 indexed, Niggli mP(35, 1):     2.62     2.43     5.19    89.50    93.57    90.94 prim:     32.91, red:      32.91
Make subset: 0.00001
Make T-vectors: 0.03356
Make unit cell: 0.08598
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 230 (total:230,skipped:0) (13.91%)
   UB - matrix:
      -0.009652    0.001522   -0.001607   (  0.000529    0.000203    0.000069 )
       0.003715    0.002702   -0.004393   (  0.000440    0.000169    0.000057 )
      -0.000337   -0.009092   -0.001256   (  0.000689    0.000265    0.000089 )
   M - matrix:
       0.000108    0.000014   -0.000002   (  0.000009    0.000005    0.000002 )
       0.000014    0.000090   -0.000000   (  0.000005    0.000002    0.000001 )
      -0.000002   -0.000000    0.000023   (  0.000002    0.000001    0.000001 )
    unit cell:
       2.44(10)  2.67(4)  5.26(9)       
      90(2)     88(2)    98(3)    
      V = 34(2) 
UB fit with 32 obs out of 230 (total:230,skipped:0) (13.91%)
   UB - matrix:
      -0.009347    0.001202   -0.001546   (  0.000475    0.000073    0.000078 )
       0.004337    0.002781   -0.004269   (  0.000265    0.000041    0.000044 )
      -0.001443   -0.009004   -0.001478   (  0.000546    0.000084    0.000090 )
   M - matrix:
       0.000108    0.000014   -0.000002   (  0.000009    0.000005    0.000002 )
       0.000014    0.000090   -0.000000   (  0.000005    0.000002    0.000001 )
      -0.000002   -0.000000    0.000023   (  0.000002    0.000001    0.000001 )
    unit cell:
       2.44(10)  2.67(4)  5.26(9)       
      90(2)     88(2)    98(3)    
      V = 34(2) 
UB fit with 34 obs out of 230 (total:230,skipped:0) (14.78%)
   UB - matrix:
      -0.009897    0.001271   -0.001656   (  0.000464    0.000075    0.000072 )
       0.004829    0.002720   -0.004171   (  0.000290    0.000047    0.000045 )
      -0.001256   -0.009027   -0.001440   (  0.000619    0.000100    0.000096 )
   M - matrix:
       0.000123    0.000012   -0.000002   (  0.000010    0.000006    0.000002 )
       0.000012    0.000090   -0.000000   (  0.000006    0.000002    0.000001 )
      -0.000002   -0.000000    0.000022   (  0.000002    0.000001    0.000001 )
    unit cell:
       2.28(8)  2.66(5)  5.33(10)       
      90(2)    88(2)    96(3)     
      V = 32(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 32 obs out of 230 (total:230,skipped:0) (13.91%)
   UB - matrix:
      -0.009347    0.001202   -0.001546   (  0.000475    0.000073    0.000078 )
       0.004337    0.002781   -0.004269   (  0.000265    0.000041    0.000044 )
      -0.001443   -0.009004   -0.001478   (  0.000546    0.000084    0.000090 )
   M - matrix:
       0.000108    0.000014   -0.000002   (  0.000009    0.000005    0.000002 )
       0.000014    0.000090   -0.000000   (  0.000005    0.000002    0.000001 )
      -0.000002   -0.000000    0.000023   (  0.000002    0.000001    0.000001 )
    unit cell:
       2.44(10)  2.67(4)  5.26(9)       
      90(2)     88(2)    98(3)    
      V = 34(2) 
   UB - matrix:
       0.009897   -0.001271   -0.001656   (  0.000464    0.000075    0.000072 )
      -0.004829   -0.002720   -0.004171   (  0.000290    0.000047    0.000045 )
       0.001256    0.009027   -0.001440   (  0.000619    0.000100    0.000096 )
   M - matrix:
       0.000123    0.000012    0.000002   (  0.000010    0.000006    0.000002 )
       0.000012    0.000090    0.000000   (  0.000006    0.000002    0.000001 )
       0.000002    0.000000    0.000022   (  0.000002    0.000001    0.000001 )
UB fit with 34 obs out of 230 (total:230,skipped:0) (14.78%)
    unit cell:
       2.28(8)  2.66(5)  5.33(10)       
      90(2)    92(2)    96(3)     
      V = 32(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:53 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: 924 peaks in the peak location table
924 peak locations are merged to 233 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 233 unindexed peaks to the CrysAlis peak table (233 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
190 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 1726749773!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.09748
Make unit cell: 0.03346
Primitive unit cell refinement
UB fit with 7 obs out of 190 (total:190,skipped:0) (3.68%)
   UB - matrix:
      -0.009347    0.001202   -0.001546   (  0.000464    0.000075    0.000072 )
       0.004337    0.002781   -0.004269   (  0.000290    0.000047    0.000045 )
      -0.001443   -0.009004   -0.001478   (  0.000619    0.000100    0.000096 )
   M - matrix:
       0.000123    0.000013   -0.000002   (  0.000001    0.000001    0.000000 )
       0.000013    0.000081    0.000001   (  0.000001    0.000001    0.000000 )
      -0.000002    0.000001    0.000022   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.284(6)  2.815(15)  5.37(2)       
      91.6(4)   87.4(4)    97.4(6)  
      V = 34.2(2) 
   UB - matrix:
       0.009857   -0.001018   -0.001649   (  0.000010    0.000004    0.000002 )
      -0.004912   -0.002359   -0.004142   (  0.000077    0.000028    0.000013 )
       0.001301    0.008620   -0.001436   (  0.000124    0.000046    0.000022 )
   M - matrix:
       0.000123    0.000013    0.000002   (  0.000001    0.000001    0.000000 )
       0.000013    0.000081   -0.000001   (  0.000001    0.000001    0.000000 )
       0.000002   -0.000001    0.000022   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 190 (total:190,skipped:0) (8.42%)
    unit cell:
       2.284(6)  2.815(15)  5.37(2)       
      88.4(4)   92.6(4)    97.4(6)  
      V = 34.2(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749773!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:   2 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTTSOLUTION  1:   3 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:   4 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTTSOLUTION  1:   5 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:   6 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTTSOLUTION  1:   7 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:   8 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:  10 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTTSOLUTION  1:  11 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:  12 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:  14 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTTSOLUTION  1:  15 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:  16 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:  18 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
UM TTTSOLUTION  1:  19 22(sub) 39(all), aP(44, 0)    2.77    3.53    9.72  95.57  90.31  97.11 pr:     93.65, r:      93.65
UM TTTSOLUTION  2:  20 26(sub) 29(all), aP(44, 0)    3.77    3.91   10.46  91.67  96.90 115.98 pr:    136.95, r:     136.95
Peak table: 233(sub) 233(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.77     3.53     9.72    95.57    90.31    97.11 prim:     93.65, red:      93.65
Make subset: 0.00002
Make T-vectors: 0.02330
Make unit cell: 0.05025
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 233 (total:233,skipped:0) (13.73%)
   UB - matrix:
      -0.000623   -0.006834    0.000568   (  0.000010    0.000004    0.000002 )
      -0.004254    0.001784    0.002199   (  0.000077    0.000028    0.000013 )
      -0.008076   -0.001432   -0.001254   (  0.000124    0.000046    0.000022 )
   M - matrix:
       0.000088    0.000013   -0.000000   (  0.000005    0.000004    0.000000 )
       0.000013    0.000041    0.000001   (  0.000004    0.000002    0.000001 )
      -0.000000    0.000001    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
       2.75(7)  4.05(8)   9.50(17)       
      94(2)    89(2)    103(4)     
      V = 103(3) 
UB fit with 32 obs out of 233 (total:233,skipped:0) (13.73%)
   UB - matrix:
      -0.000061   -0.005955    0.000602   (  0.000064    0.000109    0.000006 )
      -0.004415    0.000922    0.002276   (  0.000099    0.000169    0.000009 )
      -0.008253   -0.002077   -0.001212   (  0.000288    0.000490    0.000026 )
   M - matrix:
       0.000088    0.000013   -0.000000   (  0.000005    0.000004    0.000000 )
       0.000013    0.000041    0.000001   (  0.000004    0.000002    0.000001 )
      -0.000000    0.000001    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
       2.75(7)  4.05(8)   9.50(17)       
      94(2)    89(2)    103(4)     
      V = 103(3) 
UB fit with 39 obs out of 233 (total:233,skipped:0) (16.74%)
   UB - matrix:
      -0.000061   -0.005955    0.000602   (  0.000064    0.000109    0.000006 )
      -0.004415    0.000922    0.002276   (  0.000099    0.000169    0.000009 )
      -0.008253   -0.002077   -0.001212   (  0.000288    0.000490    0.000026 )
   M - matrix:
       0.000084    0.000010    0.000000   (  0.000002    0.000001    0.000000 )
       0.000010    0.000038    0.000001   (  0.000001    0.000001    0.000000 )
       0.000000    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.79(3)  4.15(3)   9.49(7)       
      95.1(8)  89.5(8)  100(1)    
      V = 108(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 32 obs out of 233 (total:233,skipped:0) (13.73%)
   UB - matrix:
      -0.000623   -0.006834    0.000568   (  0.000064    0.000109    0.000006 )
      -0.004254    0.001784    0.002199   (  0.000099    0.000169    0.000009 )
      -0.008076   -0.001432   -0.001254   (  0.000288    0.000490    0.000026 )
   M - matrix:
       0.000088    0.000013   -0.000000   (  0.000005    0.000004    0.000000 )
       0.000013    0.000041    0.000001   (  0.000004    0.000002    0.000001 )
      -0.000000    0.000001    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
       2.75(7)  4.05(8)   9.50(17)       
      94(2)    89(2)    103(4)     
      V = 103(3) 
   UB - matrix:
      -0.000061   -0.005955    0.000602   (  0.000064    0.000109    0.000006 )
      -0.004415    0.000922    0.002276   (  0.000099    0.000169    0.000009 )
      -0.008253   -0.002077   -0.001212   (  0.000288    0.000490    0.000026 )
   M - matrix:
       0.000088    0.000013   -0.000000   (  0.000005    0.000004    0.000000 )
       0.000013    0.000041    0.000001   (  0.000004    0.000002    0.000001 )
      -0.000000    0.000001    0.000007   (  0.000000    0.000001    0.000000 )
UB fit with 39 obs out of 233 (total:233,skipped:0) (16.74%)
    unit cell:
       2.75(7)  4.05(8)   9.50(17)       
      94(2)    89(2)    103(4)     
      V = 103(3) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:54 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: 939 peaks in the peak location table
939 peak locations are merged to 235 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 235 unindexed peaks to the CrysAlis peak table (235 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
190 peak differences on 112 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749774!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.09485
Make unit cell: 0.03704
Primitive unit cell refinement
UB fit with 15 obs out of 190 (total:190,skipped:0) (7.89%)
   UB - matrix:
      -0.000623   -0.006834    0.000568   (  0.000064    0.000109    0.000006 )
      -0.004254    0.001784    0.002199   (  0.000099    0.000169    0.000009 )
      -0.008076   -0.001432   -0.001254   (  0.000288    0.000490    0.000026 )
   M - matrix:
       0.000074    0.000004    0.000000   (  0.000001    0.000002    0.000000 )
       0.000004    0.000070    0.000001   (  0.000002    0.000005    0.000001 )
       0.000000    0.000001    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
       2.92(2)  3.01(10)  9.61(11)       
      93(2)    90.6(7)   93(1)     
      V = 84(3) 
   UB - matrix:
      -0.001098   -0.007999    0.000599   (  0.000065    0.000307    0.000027 )
      -0.003876    0.002355    0.002216   (  0.000049    0.000229    0.000020 )
      -0.007619   -0.000575   -0.001255   (  0.000043    0.000201    0.000018 )
   M - matrix:
       0.000074    0.000004    0.000000   (  0.000001    0.000002    0.000000 )
       0.000004    0.000070    0.000001   (  0.000002    0.000005    0.000001 )
       0.000000    0.000001    0.000007   (  0.000000    0.000001    0.000000 )
UB fit with 16 obs out of 190 (total:190,skipped:0) (8.42%)
    unit cell:
       2.92(2)  3.01(10)  9.61(11)       
      93(2)    90.6(7)   93(1)     
      V = 84(3) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749774!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 235(sub) 235(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTTSOLUTION  1:   2 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:   3 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTTSOLUTION  1:   4 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:   5 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTTSOLUTION  1:   6 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:   7 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:   9 30(sub) 33(all), aP(44, 0)    2.01    3.35   11.13  97.18  91.15  98.56 pr:     73.42, r:      73.42
UM TTTSOLUTION  3:  10 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTTSOLUTION  1:  11 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:  12 30(sub) 33(all), aP(44, 0)    2.01    3.35   11.13  97.18  91.15  98.56 pr:     73.42, r:      73.42
UM TTTSOLUTION  3:  13 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:  15 30(sub) 33(all), aP(44, 0)    2.01    3.35   11.13  97.18  91.15  98.56 pr:     73.42, r:      73.42
UM TTTSOLUTION  3:  16 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
UM TTTSOLUTION  1:  17 31(sub) 32(all), mP(33, 1)    2.09    3.19    9.87  90.44  93.41  90.01 pr:     65.63, r:      65.63
UM TTTSOLUTION  2:  18 30(sub) 33(all), aP(44, 0)    2.01    3.35   11.13  97.18  91.15  98.56 pr:     73.42, r:      73.42
UM TTTSOLUTION  3:  19 29(sub) 30(all), aP(31, 0)    2.14    2.84    9.52  84.71  86.00  83.58 pr:     57.01, r:      57.01
Peak table: 235(sub) 235(all)
Best cell:    31 indexed, Niggli mP(33, 1):     2.09     3.19     9.87    90.44    93.41    90.01 prim:     65.63, red:      65.63
Make subset: 0.00001
Make T-vectors: 0.04659
Make unit cell: 0.06659
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 29 obs out of 235 (total:235,skipped:0) (12.34%)
   UB - matrix:
      -0.011093    0.002288   -0.000799   (  0.000065    0.000307    0.000027 )
       0.004585    0.003973   -0.001903   (  0.000049    0.000229    0.000020 )
      -0.001131   -0.006380   -0.001495   (  0.000043    0.000201    0.000018 )
   M - matrix:
       0.000151   -0.000002    0.000001   (  0.000004    0.000003    0.000001 )
      -0.000002    0.000065   -0.000001   (  0.000003    0.000001    0.000000 )
       0.000001   -0.000001    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.04(2)  3.12(4) 10.18(15)       
      88(1)    92(1)    89(1)     
      V = 65(1) 
UB fit with 29 obs out of 235 (total:235,skipped:0) (12.34%)
   UB - matrix:
      -0.011325    0.002223   -0.000832   (  0.000095    0.000023    0.000010 )
       0.004796    0.004292   -0.001844   (  0.000309    0.000076    0.000033 )
      -0.000354   -0.006440   -0.001415   (  0.000350    0.000085    0.000037 )
   M - matrix:
       0.000151   -0.000002    0.000001   (  0.000004    0.000003    0.000001 )
      -0.000002    0.000065   -0.000001   (  0.000003    0.000001    0.000000 )
       0.000001   -0.000001    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.04(2)  3.12(4) 10.18(15)       
      88(1)    92(1)    89(1)     
      V = 65(1) 
UB fit with 32 obs out of 235 (total:235,skipped:0) (13.62%)
   UB - matrix:
      -0.010947    0.002150   -0.000798   (  0.000167    0.000038    0.000016 )
       0.004651    0.004554   -0.001831   (  0.000374    0.000085    0.000036 )
       0.000124   -0.006664   -0.001387   (  0.000407    0.000092    0.000039 )
   M - matrix:
       0.000141   -0.000003    0.000000   (  0.000005    0.000003    0.000001 )
      -0.000003    0.000070   -0.000001   (  0.000003    0.000001    0.000000 )
       0.000000   -0.000001    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.11(3)  3.01(5) 10.33(18)       
      88(1)    90(2)    88(2)     
      V = 66(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 29 obs out of 235 (total:235,skipped:0) (12.34%)
   UB - matrix:
      -0.011325    0.002223   -0.000832   (  0.000095    0.000023    0.000010 )
       0.004796    0.004292   -0.001844   (  0.000309    0.000076    0.000033 )
      -0.000354   -0.006440   -0.001415   (  0.000350    0.000085    0.000037 )
   M - matrix:
       0.000151   -0.000002    0.000001   (  0.000004    0.000003    0.000001 )
      -0.000002    0.000065   -0.000001   (  0.000003    0.000001    0.000000 )
       0.000001   -0.000001    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.04(2)  3.12(4) 10.18(15)       
      88(1)    92(1)    89(1)     
      V = 65(1) 
   UB - matrix:
       0.010947    0.002150    0.000798   (  0.000167    0.000038    0.000016 )
      -0.004651    0.004554    0.001831   (  0.000374    0.000085    0.000036 )
      -0.000124   -0.006664    0.001387   (  0.000407    0.000092    0.000039 )
   M - matrix:
       0.000141    0.000003    0.000000   (  0.000005    0.000003    0.000001 )
       0.000003    0.000070    0.000001   (  0.000003    0.000001    0.000000 )
       0.000000    0.000001    0.000006   (  0.000001    0.000000    0.000000 )
UB fit with 35 obs out of 235 (total:235,skipped:0) (14.89%)
    unit cell:
       2.11(3)  3.01(5) 10.33(18)       
      92(1)    90(2)    92(2)     
      V = 66(2) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:54 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: 946 peaks in the peak location table
946 peak locations are merged to 236 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 236 unindexed peaks to the CrysAlis peak table (236 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
190 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 1726749774!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 190(sub) 190(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.10037
Make unit cell: 0.03577
Primitive unit cell refinement
UB fit with 9 obs out of 190 (total:190,skipped:0) (4.74%)
   UB - matrix:
      -0.011325    0.002223   -0.000832   (  0.000167    0.000038    0.000016 )
       0.004796    0.004292   -0.001844   (  0.000374    0.000085    0.000036 )
      -0.000354   -0.006440   -0.001415   (  0.000407    0.000092    0.000039 )
   M - matrix:
       0.000116   -0.000002   -0.000001   (  0.000006    0.000002    0.000000 )
      -0.000002    0.000062   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000001   -0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.33(5)  3.20(2) 10.18(7)       
      87.6(6)  89(1)    89(1)    
      V = 76(2) 
   UB - matrix:
       0.009978    0.002068    0.000700   (  0.000292    0.000058    0.000021 )
      -0.004103    0.004199    0.001924   (  0.000091    0.000018    0.000007 )
       0.000222   -0.006319    0.001380   (  0.000207    0.000041    0.000015 )
   M - matrix:
       0.000116    0.000002   -0.000001   (  0.000006    0.000002    0.000000 )
       0.000002    0.000062    0.000001   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 190 (total:190,skipped:0) (5.79%)
    unit cell:
       2.33(5)  3.20(2) 10.18(7)       
      92.4(6)  89(1)    91(1)    
      V = 76(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749775!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 26(sub) 33(all), aP(44, 0)    3.77    4.30   10.66  96.22  96.10 114.80 pr:    153.65, r:     153.65
Peak table: 236(sub) 236(all)
Best cell:    26 indexed, Niggli aP(44, 0):     3.77     4.30    10.66    96.22    96.10   114.80 prim:    153.65, red:     153.65
UM TTTSOLUTION  1:   2 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:   3 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTTSOLUTION  1:   4 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:   5 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  3:   6 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTTSOLUTION  1:   7 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:   8 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  3:   9 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTTSOLUTION  1:  10 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:  11 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  3:  12 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  4:  13 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:  15 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  3:  16 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  4:  17 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTTSOLUTION  1:  18 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:  19 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  3:  20 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  4:  21 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  2:  23 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  3:  24 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  4:  25 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    23 indexed, Niggli mC(28, 2):     2.91    18.06     3.49    89.95   100.95    89.49 prim:     90.07, red:     180.15
UM TTTSOLUTION  1:  26 22(sub) 37(all), aP(31, 0)    2.82    3.63    9.99  82.09  85.61  89.43 pr:    101.10, r:     101.10
UM TTTSOLUTION  2:  27 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  3:  28 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  4:  29 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  5:  30 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    22 indexed, Niggli aP(31, 0):     2.82     3.63     9.99    82.09    85.61    89.43 prim:    101.10, red:     101.10
UM TTTSOLUTION  1:  31 22(sub) 37(all), aP(31, 0)    2.82    3.63    9.99  82.09  85.61  89.43 pr:    101.10, r:     101.10
UM TTTSOLUTION  2:  32 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  3:  33 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  4:  34 23(sub) 34(all), aP(31, 0)    2.04    2.62    5.82  82.61  89.28  82.28 pr:     30.59, r:      30.59
UM TTTSOLUTION  5:  35 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  6:  36 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    22 indexed, Niggli aP(31, 0):     2.82     3.63     9.99    82.09    85.61    89.43 prim:    101.10, red:     101.10
UM TTTSOLUTION  1:  37 22(sub) 37(all), aP(31, 0)    2.82    3.63    9.99  82.09  85.61  89.43 pr:    101.10, r:     101.10
UM TTTSOLUTION  2:  38 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  3:  39 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  4:  40 23(sub) 34(all), aP(31, 0)    2.04    2.62    5.82  82.61  89.28  82.28 pr:     30.59, r:      30.59
UM TTTSOLUTION  5:  41 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  6:  42 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    22 indexed, Niggli aP(31, 0):     2.82     3.63     9.99    82.09    85.61    89.43 prim:    101.10, red:     101.10
UM TTTSOLUTION  1:  43 22(sub) 37(all), aP(31, 0)    2.82    3.63    9.99  82.09  85.61  89.43 pr:    101.10, r:     101.10
UM TTTSOLUTION  2:  44 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  3:  45 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  4:  46 23(sub) 34(all), aP(31, 0)    2.04    2.62    5.82  82.61  89.28  82.28 pr:     30.59, r:      30.59
UM TTTSOLUTION  5:  47 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  6:  48 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    22 indexed, Niggli aP(31, 0):     2.82     3.63     9.99    82.09    85.61    89.43 prim:    101.10, red:     101.10
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 22(sub) 37(all), aP(31, 0)    2.82    3.63    9.99  82.09  85.61  89.43 pr:    101.10, r:     101.10
UM TTTSOLUTION  2:  50 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  3:  51 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  4:  52 23(sub) 34(all), aP(31, 0)    2.04    2.62    5.82  82.61  89.28  82.28 pr:     30.59, r:      30.59
UM TTTSOLUTION  5:  53 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  6:  54 24(sub) 31(all), aP(31, 0)    3.47    3.94   10.03  79.69  84.11  68.70 pr:    125.70, r:     125.70
UM TTTSOLUTION  7:  55 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    22 indexed, Niggli aP(31, 0):     2.82     3.63     9.99    82.09    85.61    89.43 prim:    101.10, red:     101.10
UM TTTSOLUTION  1:  56 22(sub) 37(all), aP(31, 0)    2.82    3.63    9.99  82.09  85.61  89.43 pr:    101.10, r:     101.10
UM TTTSOLUTION  2:  57 23(sub) 35(all), mC(28, 2)    2.91   18.06    3.49  89.95 100.95  89.49 pr:     90.07, r:     180.15
UM TTTSOLUTION  3:  58 26(sub) 35(all), mP(34, 1)    3.08    9.90    3.77  90.80 101.68  90.76 pr:    112.63, r:     112.63
UM TTTSOLUTION  4:  59 23(sub) 34(all), aP(31, 0)    2.04    2.62    5.82  82.61  89.28  82.28 pr:     30.59, r:      30.59
UM TTTSOLUTION  5:  60 26(sub) 31(all), mC(30, 2)    4.27   20.91    3.78  90.63 116.24  89.48 pr:    151.55, r:     303.11
UM TTTSOLUTION  6:  61 24(sub) 31(all), aP(31, 0)    3.47    3.94   10.03  79.69  84.11  68.70 pr:    125.70, r:     125.70
UM TTTSOLUTION  7:  62 20(sub) 30(all), aP(31, 0)    3.65    4.67   10.98  82.37  85.17  85.31 pr:    184.67, r:     184.67
Peak table: 236(sub) 236(all)
Best cell:    22 indexed, Niggli aP(31, 0):     2.82     3.63     9.99    82.09    85.61    89.43 prim:    101.10, red:     101.10
Make subset: 0.00001
Make T-vectors: 0.03038
Make unit cell: 0.09893
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 236 (total:236,skipped:0) (12.71%)
   UB - matrix:
      -0.000765   -0.006942    0.000542   (  0.000292    0.000058    0.000021 )
      -0.005006    0.000748    0.002132   (  0.000091    0.000018    0.000007 )
      -0.007337    0.000208   -0.001277   (  0.000207    0.000041    0.000015 )
   M - matrix:
       0.000072   -0.000001   -0.000002   (  0.000003    0.000002    0.000000 )
      -0.000001    0.000033   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000002   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.98(5)  4.37(6)  9.65(12)       
      87(2)    85(1)    88(3)     
      V = 125(3) 
UB fit with 30 obs out of 236 (total:236,skipped:0) (12.71%)
   UB - matrix:
       0.000129   -0.005662    0.000615   (  0.000043    0.000075    0.000007 )
      -0.004431    0.000913    0.002272   (  0.000071    0.000125    0.000011 )
      -0.007205   -0.000503   -0.001137   (  0.000172    0.000302    0.000027 )
   M - matrix:
       0.000072   -0.000001   -0.000002   (  0.000003    0.000002    0.000000 )
      -0.000001    0.000033   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000002   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.98(5)  4.37(6)  9.65(12)       
      87(2)    85(1)    88(3)     
      V = 125(3) 
UB fit with 37 obs out of 236 (total:236,skipped:0) (15.68%)
   UB - matrix:
       0.000015   -0.005691    0.000587   (  0.000113    0.000239    0.000009 )
      -0.004354    0.000933    0.002292   (  0.000102    0.000216    0.000008 )
      -0.007388   -0.000549   -0.001183   (  0.000336    0.000710    0.000028 )
   M - matrix:
       0.000074   -0.000000   -0.000001   (  0.000005    0.000005    0.000001 )
      -0.000000    0.000034   -0.000001   (  0.000005    0.000003    0.000001 )
      -0.000001   -0.000001    0.000007   (  0.000001    0.000001    0.000000 )
    unit cell:
       2.93(10)  4.34(18)  9.5(2)       
      88(4)     87(2)     90(6)   
      V = 121(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 30 obs out of 236 (total:236,skipped:0) (12.71%)
   UB - matrix:
       0.000129   -0.005662    0.000615   (  0.000043    0.000075    0.000007 )
      -0.004431    0.000913    0.002272   (  0.000071    0.000125    0.000011 )
      -0.007205   -0.000503   -0.001137   (  0.000172    0.000302    0.000027 )
   M - matrix:
       0.000072   -0.000001   -0.000002   (  0.000003    0.000002    0.000000 )
      -0.000001    0.000033   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000002   -0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.98(5)  4.37(6)  9.65(12)       
      87(2)    85(1)    88(3)     
      V = 125(3) 
   UB - matrix:
       0.000015   -0.005691    0.000587   (  0.000113    0.000239    0.000009 )
      -0.004354    0.000933    0.002292   (  0.000102    0.000216    0.000008 )
      -0.007388   -0.000549   -0.001183   (  0.000336    0.000710    0.000028 )
   M - matrix:
       0.000074   -0.000000   -0.000001   (  0.000005    0.000005    0.000001 )
      -0.000000    0.000034   -0.000001   (  0.000005    0.000003    0.000001 )
      -0.000001   -0.000001    0.000007   (  0.000001    0.000001    0.000000 )
UB fit with 40 obs out of 236 (total:236,skipped:0) (16.95%)
    unit cell:
       2.93(10)  4.34(18)  9.5(2)       
      88(4)     87(2)     90(6)   
      V = 121(7) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:55 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: 958 peaks in the peak location table
958 peak locations are merged to 238 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 238 unindexed peaks to the CrysAlis peak table (238 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
192 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 1726749775!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 192(sub) 192(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 192(sub) 192(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.09373
Make unit cell: 0.04001
Primitive unit cell refinement
UB fit with 11 obs out of 192 (total:192,skipped:0) (5.73%)
   UB - matrix:
       0.000129   -0.005662    0.000615   (  0.000113    0.000239    0.000009 )
      -0.004431    0.000913    0.002272   (  0.000102    0.000216    0.000008 )
      -0.007205   -0.000503   -0.001137   (  0.000336    0.000710    0.000028 )
   M - matrix:
       0.000108    0.000025    0.000001   (  0.000002    0.000001    0.000000 )
       0.000025    0.000031    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.68(4)  5.02(7)   9.56(11)       
      92(2)    90(1)    116(2)     
      V = 116(2) 
   UB - matrix:
       0.000775   -0.004605    0.000649   (  0.000044    0.000071    0.000005 )
      -0.005190   -0.000149    0.002198   (  0.000094    0.000152    0.000011 )
      -0.008993   -0.003121   -0.001283   (  0.000078    0.000126    0.000009 )
   M - matrix:
       0.000108    0.000025    0.000001   (  0.000002    0.000001    0.000000 )
       0.000025    0.000031    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 17 obs out of 192 (total:192,skipped:0) (8.85%)
    unit cell:
       2.68(4)  5.02(7)   9.56(11)       
      92(2)    90(1)    116(2)     
      V = 116(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749775!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:   2 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTTSOLUTION  1:   3 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:   4 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTTSOLUTION  1:   5 23(sub) 37(all), aP(44, 0)    2.17    2.86    5.81  97.04  98.54 102.22 pr:     34.45, r:      34.45
UM TTTSOLUTION  2:   6 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  3:   7 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    23 indexed, Niggli aP(44, 0):     2.17     2.86     5.81    97.04    98.54   102.22 prim:     34.45, red:      34.45
UM TTTSOLUTION  1:   8 27(sub) 38(all), aP(44, 0)    2.22    2.91    5.46  94.35  93.38 108.52 pr:     33.26, r:      33.26
UM TTTSOLUTION  2:   9 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  3:  10 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    27 indexed, Niggli aP(44, 0):     2.22     2.91     5.46    94.35    93.38   108.52 prim:     33.26, red:      33.26
UM TTTSOLUTION  1:  11 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:  12 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  13 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTTSOLUTION  1:  14 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:  15 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  16 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTTSOLUTION  1:  17 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:  18 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  19 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTTSOLUTION  1:  20 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:  21 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  22 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:  24 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  25 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTTSOLUTION  1:  26 28(sub) 37(all), aP(44, 0)    2.09    3.18    6.01 102.96  94.21  92.46 pr:     38.73, r:      38.73
UM TTTSOLUTION  2:  27 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  28 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.09     3.18     6.01   102.96    94.21    92.46 prim:     38.73, red:      38.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 31(sub) 36(all), aP(44, 0)    2.10    3.13    6.02 102.92  94.40  91.99 pr:     38.40, r:      38.40
UM TTTSOLUTION  2:  30 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  31 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    31 indexed, Niggli aP(44, 0):     2.10     3.13     6.02   102.92    94.40    91.99 prim:     38.40, red:      38.40
UM TTTSOLUTION  1:  32 31(sub) 36(all), aP(44, 0)    2.10    3.13    6.02 102.92  94.40  91.99 pr:     38.40, r:      38.40
UM TTTSOLUTION  2:  33 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  34 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    31 indexed, Niggli aP(44, 0):     2.10     3.13     6.02   102.92    94.40    91.99 prim:     38.40, red:      38.40
UM TTTSOLUTION  1:  35 31(sub) 36(all), aP(44, 0)    2.10    3.13    6.02 102.92  94.40  91.99 pr:     38.40, r:      38.40
UM TTTSOLUTION  2:  36 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  37 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    31 indexed, Niggli aP(44, 0):     2.10     3.13     6.02   102.92    94.40    91.99 prim:     38.40, red:      38.40
UM TTTSOLUTION  1:  38 31(sub) 36(all), aP(44, 0)    2.10    3.13    6.02 102.92  94.40  91.99 pr:     38.40, r:      38.40
UM TTTSOLUTION  2:  39 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  40 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    31 indexed, Niggli aP(44, 0):     2.10     3.13     6.02   102.92    94.40    91.99 prim:     38.40, red:      38.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 31(sub) 36(all), aP(44, 0)    2.10    3.13    6.02 102.92  94.40  91.99 pr:     38.40, r:      38.40
UM TTTSOLUTION  2:  42 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  43 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    31 indexed, Niggli aP(44, 0):     2.10     3.13     6.02   102.92    94.40    91.99 prim:     38.40, red:      38.40
UM TTTSOLUTION  1:  44 31(sub) 36(all), aP(44, 0)    2.10    3.13    6.02 102.92  94.40  91.99 pr:     38.40, r:      38.40
UM TTTSOLUTION  2:  45 29(sub) 32(all), mC(39, 2)    5.36    2.24    5.34  90.89  93.10  89.37 pr:     32.09, r:      64.18
UM TTTSOLUTION  3:  46 28(sub) 30(all), mC(39, 2)    5.20    2.25    5.33  89.75  91.61  89.83 pr:     31.16, r:      62.33
Peak table: 238(sub) 238(all)
Best cell:    31 indexed, Niggli aP(44, 0):     2.10     3.13     6.02   102.92    94.40    91.99 prim:     38.40, red:      38.40
Make subset: 0.00001
Make T-vectors: 0.05290
Make unit cell: 0.12313
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 238 (total:238,skipped:0) (15.13%)
   UB - matrix:
       0.011273    0.002876    0.001356   (  0.000044    0.000071    0.000005 )
      -0.004051    0.005449    0.003236   (  0.000094    0.000152    0.000011 )
       0.000927   -0.005471    0.002469   (  0.000078    0.000126    0.000009 )
   M - matrix:
       0.000146    0.000001    0.000005   (  0.000006    0.000003    0.000002 )
       0.000001    0.000070    0.000007   (  0.000003    0.000002    0.000001 )
       0.000005    0.000007    0.000018   (  0.000002    0.000001    0.000000 )
    unit cell:
        2.08(4)  3.07(4)  6.02(8)       
      102(1)    95(2)    89(1)    
      V = 37.5(10) 
UB fit with 36 obs out of 238 (total:238,skipped:0) (15.13%)
   UB - matrix:
       0.011208    0.002860    0.001346   (  0.000187    0.000047    0.000020 )
      -0.004350    0.005565    0.003153   (  0.000474    0.000119    0.000050 )
       0.001256   -0.005549    0.002550   (  0.000235    0.000059    0.000025 )
   M - matrix:
       0.000146    0.000001    0.000005   (  0.000006    0.000003    0.000002 )
       0.000001    0.000070    0.000007   (  0.000003    0.000002    0.000001 )
       0.000005    0.000007    0.000018   (  0.000002    0.000001    0.000000 )
    unit cell:
        2.08(4)  3.07(4)  6.02(8)       
      102(1)    95(2)    89(1)    
      V = 37.5(10) 
UB fit with 36 obs out of 238 (total:238,skipped:0) (15.13%)
   UB - matrix:
       0.011208    0.002860    0.001346   (  0.000187    0.000047    0.000020 )
      -0.004350    0.005565    0.003153   (  0.000474    0.000119    0.000050 )
       0.001256   -0.005549    0.002550   (  0.000235    0.000059    0.000025 )
   M - matrix:
       0.000146    0.000001    0.000005   (  0.000006    0.000003    0.000002 )
       0.000001    0.000070    0.000007   (  0.000003    0.000002    0.000001 )
       0.000005    0.000007    0.000018   (  0.000002    0.000001    0.000000 )
    unit cell:
        2.08(4)  3.07(4)  6.02(8)       
      102(1)    95(2)    89(1)    
      V = 37.5(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 36 obs out of 238 (total:238,skipped:0) (15.13%)
   UB - matrix:
       0.011208    0.002860    0.001346   (  0.000187    0.000047    0.000020 )
      -0.004350    0.005565    0.003153   (  0.000474    0.000119    0.000050 )
       0.001256   -0.005549    0.002550   (  0.000235    0.000059    0.000025 )
   M - matrix:
       0.000146    0.000001    0.000005   (  0.000006    0.000003    0.000002 )
       0.000001    0.000070    0.000007   (  0.000003    0.000002    0.000001 )
       0.000005    0.000007    0.000018   (  0.000002    0.000001    0.000000 )
    unit cell:
        2.08(4)  3.07(4)  6.02(8)       
      102(1)    95(2)    89(1)    
      V = 37.5(10) 
   UB - matrix:
      -0.011208   -0.002860    0.001346   (  0.000187    0.000047    0.000020 )
       0.004350   -0.005565    0.003153   (  0.000474    0.000119    0.000050 )
      -0.001256    0.005549    0.002550   (  0.000235    0.000059    0.000025 )
   M - matrix:
       0.000146    0.000001   -0.000005   (  0.000006    0.000003    0.000002 )
       0.000001    0.000070   -0.000007   (  0.000003    0.000002    0.000001 )
      -0.000005   -0.000007    0.000018   (  0.000002    0.000001    0.000000 )
UB fit with 36 obs out of 238 (total:238,skipped:0) (15.13%)
    unit cell:
       2.08(4)  3.07(4)  6.02(8)       
      78(1)    85(2)    89(1)    
      V = 37.5(10) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:55 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: 973 peaks in the peak location table
973 peak locations are merged to 243 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 243 unindexed peaks to the CrysAlis peak table (243 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
197 peak differences on 115 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749775!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00005
Make T-vectors: 0.10615
Make unit cell: 0.05871
Primitive unit cell refinement
UB fit with 8 obs out of 197 (total:197,skipped:0) (4.06%)
   UB - matrix:
       0.011208    0.002860    0.001346   (  0.000187    0.000047    0.000020 )
      -0.004350    0.005565    0.003153   (  0.000474    0.000119    0.000050 )
       0.001256   -0.005549    0.002550   (  0.000235    0.000059    0.000025 )
   M - matrix:
       0.000125   -0.000017    0.000001   (  0.000002    0.000001    0.000001 )
      -0.000017    0.000058    0.000004   (  0.000001    0.000001    0.000000 )
       0.000001    0.000004    0.000018   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.297(16)  3.40(4)  6.03(6)       
      97.6(9)    92.2(10) 78(1)    
      V = 45.7(7) 
   UB - matrix:
      -0.009674   -0.002000    0.001213   (  0.000085    0.000040    0.000009 )
       0.005257   -0.005066    0.003059   (  0.000070    0.000032    0.000008 )
      -0.001867    0.005309    0.002611   (  0.000256    0.000118    0.000028 )
   M - matrix:
       0.000125   -0.000017   -0.000001   (  0.000002    0.000001    0.000001 )
      -0.000017    0.000058   -0.000004   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000004    0.000018   (  0.000001    0.000000    0.000000 )
UB fit with 14 obs out of 197 (total:197,skipped:0) (7.11%)
    unit cell:
       2.297(16)  3.40(4)  6.03(6)       
      82.4(9)    87.8(10) 78(1)    
      V = 45.7(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 1726749776!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:   2 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  3:   3 27(sub) 33(all), aP(44, 0)    2.56    2.77    9.98  94.10  93.94 106.02 pr:     67.67, r:      67.67
UM TTTSOLUTION  4:   4 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTTSOLUTION  1:   5 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:   6 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  3:   7 27(sub) 33(all), aP(44, 0)    2.56    2.77    9.98  94.10  93.94 106.02 pr:     67.67, r:      67.67
UM TTTSOLUTION  4:   8 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTTSOLUTION  1:   9 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  10 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  3:  11 27(sub) 33(all), aP(44, 0)    2.56    2.77    9.98  94.10  93.94 106.02 pr:     67.67, r:      67.67
UM TTTSOLUTION  4:  12 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTTSOLUTION  1:  13 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  14 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  3:  15 27(sub) 33(all), aP(44, 0)    2.56    2.77    9.98  94.10  93.94 106.02 pr:     67.67, r:      67.67
UM TTTSOLUTION  4:  16 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  18 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  3:  19 27(sub) 33(all), aP(44, 0)    2.56    2.77    9.98  94.10  93.94 106.02 pr:     67.67, r:      67.67
UM TTTSOLUTION  4:  20 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTTSOLUTION  1:  21 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  22 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  3:  23 27(sub) 33(all), aP(44, 0)    2.56    2.77    9.98  94.10  93.94 106.02 pr:     67.67, r:      67.67
UM TTTSOLUTION  4:  24 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  26 25(sub) 36(all), mP(33, 1)    2.43    2.91    9.54  90.12  93.27  90.58 pr:     67.28, r:      67.28
UM TTTSOLUTION  3:  27 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  4:  28 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTTSOLUTION  1:  29 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  30 25(sub) 36(all), mP(33, 1)    2.43    2.91    9.54  90.12  93.27  90.58 pr:     67.28, r:      67.28
UM TTTSOLUTION  3:  31 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  4:  32 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  34 25(sub) 36(all), mP(33, 1)    2.43    2.91    9.54  90.12  93.27  90.58 pr:     67.28, r:      67.28
UM TTTSOLUTION  3:  35 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  4:  36 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
UM TTTSOLUTION  1:  37 29(sub) 42(all), mC(39, 2)    5.52    2.25    8.75  90.25  95.80  89.41 pr:     54.13, r:     108.25
UM TTTSOLUTION  2:  38 25(sub) 36(all), mP(33, 1)    2.43    2.91    9.54  90.12  93.27  90.58 pr:     67.28, r:      67.28
UM TTTSOLUTION  3:  39 21(sub) 34(all), mI(43, 2)    2.21   17.17    3.29  89.60 104.99  89.51 pr:     60.22, r:     120.44
UM TTTSOLUTION  4:  40 24(sub) 31(all), aP(31, 0)    2.16    2.82    8.04  89.01  86.59  80.26 pr:     48.05, r:      48.05
Peak table: 243(sub) 243(all)
Best cell:    29 indexed, Niggli mC(39, 2):     5.52     2.25     8.75    90.25    95.80    89.41 prim:     54.13, red:     108.25
Make subset: 0.00001
Make T-vectors: 0.02415
Make unit cell: 0.07486
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 243 (total:243,skipped:0) (12.35%)
   UB - matrix:
       0.011375    0.002268    0.000937   (  0.000085    0.000040    0.000009 )
      -0.002117    0.004418    0.002393   (  0.000070    0.000032    0.000008 )
      -0.003173   -0.007680    0.001307   (  0.000256    0.000118    0.000028 )
   M - matrix:
       0.000134    0.000035    0.000002   (  0.000003    0.000002    0.000001 )
       0.000035    0.000079    0.000002   (  0.000002    0.000001    0.000000 )
       0.000002    0.000002    0.000009   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.30(2)  3.02(3)   8.62(8)       
      94.6(8)  91.8(10) 110(1)    
      V = 56.2(8) 
UB fit with 30 obs out of 243 (total:243,skipped:0) (12.35%)
   UB - matrix:
       0.011166    0.002292    0.000907   (  0.000107    0.000026    0.000011 )
      -0.001947    0.004328    0.002426   (  0.000150    0.000037    0.000016 )
      -0.002412   -0.007385    0.001365   (  0.000292    0.000071    0.000031 )
   M - matrix:
       0.000134    0.000035    0.000002   (  0.000003    0.000002    0.000001 )
       0.000035    0.000079    0.000002   (  0.000002    0.000001    0.000000 )
       0.000002    0.000002    0.000009   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.30(2)  3.02(3)   8.62(8)       
      94.6(8)  91.8(10) 110(1)    
      V = 56.2(8) 
UB fit with 34 obs out of 243 (total:243,skipped:0) (13.99%)
   UB - matrix:
       0.011166    0.002292    0.000907   (  0.000107    0.000026    0.000011 )
      -0.001947    0.004328    0.002426   (  0.000150    0.000037    0.000016 )
      -0.002412   -0.007385    0.001365   (  0.000292    0.000071    0.000031 )
   M - matrix:
       0.000137    0.000028    0.000003   (  0.000012    0.000004    0.000001 )
       0.000028    0.000076    0.000002   (  0.000004    0.000002    0.000000 )
       0.000003    0.000002    0.000009   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.23(8)  3.01(4)   8.58(13)       
      94(1)    94(2)    106(2)     
      V = 55(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 30 obs out of 243 (total:243,skipped:0) (12.35%)
   UB - matrix:
       0.011375    0.002268    0.000937   (  0.000107    0.000026    0.000011 )
      -0.002117    0.004418    0.002393   (  0.000150    0.000037    0.000016 )
      -0.003173   -0.007680    0.001307   (  0.000292    0.000071    0.000031 )
   M - matrix:
       0.000134    0.000035    0.000002   (  0.000003    0.000002    0.000001 )
       0.000035    0.000079    0.000002   (  0.000002    0.000001    0.000000 )
       0.000002    0.000002    0.000009   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.30(2)  3.02(3)   8.62(8)       
      94.6(8)  91.8(10) 110(1)    
      V = 56.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000964   -0.010516   -0.000992   (  0.000039    0.000522    0.000059 )
      -0.002247    0.004507   -0.002366   (  0.000017    0.000229    0.000026 )
       0.003825   -0.001724   -0.001437   (  0.000021    0.000277    0.000031 )
   M - matrix:
       0.000021   -0.000007    0.000001   (  0.000000    0.000001    0.000000 )
      -0.000007    0.000134    0.000002   (  0.000001    0.000011    0.000001 )
       0.000001    0.000002    0.000009   (  0.000000    0.000001    0.000000 )
   Constraint
   UB - matrix:
      -0.000964   -0.010516   -0.000992   (  0.000039    0.000522    0.000059 )
      -0.002247    0.004507   -0.002366   (  0.000017    0.000229    0.000026 )
       0.003825   -0.001724   -0.001437   (  0.000021    0.000277    0.000031 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 243 (total:243,skipped:0) (17.28%)
    unit cell:
       5.59(6)  2.19(8)  8.57(10)       
      94(2)    93.9(10) 83(2)     
      V = 104(5) 
    unit cell:
       3.9310(2)  4.637(4)  5.7028(3)       
      90.0       94.323(5) 90.0       
      V = 103.66(8) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:56 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: 984 peaks in the peak location table
984 peak locations are merged to 245 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 245 unindexed peaks to the CrysAlis peak table (245 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
198 peak differences on 117 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749776!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 198(sub) 198(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.11781
Make unit cell: 0.05246
Primitive unit cell refinement
UB fit with 10 obs out of 198 (total:198,skipped:0) (5.05%)
   UB - matrix:
       0.011375    0.002268    0.000937   (  0.000039    0.000522    0.000059 )
      -0.002117    0.004418    0.002393   (  0.000017    0.000229    0.000026 )
      -0.003173   -0.007680    0.001307   (  0.000021    0.000277    0.000031 )
   M - matrix:
       0.000109    0.000025    0.000000   (  0.000018    0.000007    0.000002 )
       0.000025    0.000076    0.000002   (  0.000007    0.000003    0.000001 )
       0.000000    0.000002    0.000008   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.50(19)  3.01(8)   8.7(3)       
      95(2)     89(4)    106(5)   
      V = 63(5) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.000978   -0.010275   -0.000961   (  0.000123    0.000586    0.000046 )
      -0.002260    0.004041   -0.002415   (  0.000072    0.000341    0.000027 )
       0.003845   -0.000623   -0.001294   (  0.000037    0.000177    0.000014 )
   M - matrix:
       0.000021   -0.000001    0.000001   (  0.000000    0.000002    0.000000 )
      -0.000001    0.000122    0.000001   (  0.000002    0.000012    0.000001 )
       0.000001    0.000001    0.000008   (  0.000000    0.000001    0.000000 )
   Constraint
   UB - matrix:
      -0.000978   -0.010275   -0.000961   (  0.000123    0.000586    0.000046 )
      -0.002260    0.004041   -0.002415   (  0.000072    0.000341    0.000027 )
       0.003845   -0.000623   -0.001294   (  0.000037    0.000177    0.000014 )
   M - matrix:
       0.000004    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 198 (total:198,skipped:0) (6.57%)
    unit cell:
       5.53(6)  2.27(10)  8.70(14)       
      92(2)    96(1)     88(2)     
      V = 109(6) 
    unit cell:
       3.9926(2)  4.710(4)  5.7922(3)       
      90.0       94.323(5) 90.0       
      V = 108.61(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 1726749776!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:   2 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTTSOLUTION  1:   3 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:   4 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTTSOLUTION  1:   5 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:   6 27(sub) 38(all), aP(44, 0)    2.61    2.97    9.77  95.13  96.67 104.64 pr:     72.27, r:      72.27
UM TTTSOLUTION  3:   7 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTTSOLUTION  1:   8 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:   9 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  10 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:  12 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  13 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTTSOLUTION  1:  14 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:  15 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  16 31(sub) 35(all), aP(31, 0)    2.16    3.16    8.31  86.08  84.95  79.78 pr:     55.45, r:      55.45
UM TTTSOLUTION  4:  17 29(sub) 34(all), aP(31, 0)    2.65    3.00    9.99  87.16  84.85  67.61 pr:     73.25, r:      73.25
UM TTTSOLUTION  5:  18 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:  20 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  21 31(sub) 35(all), aP(31, 0)    2.16    3.16    8.31  86.08  84.95  79.78 pr:     55.45, r:      55.45
UM TTTSOLUTION  4:  22 29(sub) 34(all), aP(31, 0)    2.65    3.00    9.99  87.16  84.85  67.61 pr:     73.25, r:      73.25
UM TTTSOLUTION  5:  23 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTTSOLUTION  1:  24 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:  25 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  26 31(sub) 35(all), aP(31, 0)    2.16    3.16    8.31  86.08  84.95  79.78 pr:     55.45, r:      55.45
UM TTTSOLUTION  4:  27 29(sub) 34(all), aP(31, 0)    2.65    3.00    9.99  87.16  84.85  67.61 pr:     73.25, r:      73.25
UM TTTSOLUTION  5:  28 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:  30 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  31 31(sub) 35(all), aP(31, 0)    2.16    3.16    8.31  86.08  84.95  79.78 pr:     55.45, r:      55.45
UM TTTSOLUTION  4:  32 29(sub) 34(all), aP(31, 0)    2.65    3.00    9.99  87.16  84.85  67.61 pr:     73.25, r:      73.25
UM TTTSOLUTION  5:  33 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
UM TTTSOLUTION  1:  34 29(sub) 41(all), aP(44, 0)    3.24    3.82    9.83  90.47  98.99 104.39 pr:    116.42, r:     116.42
UM TTTSOLUTION  2:  35 26(sub) 38(all), aP(31, 0)    3.62    4.36   11.01  80.13  89.70  72.68 pr:    163.11, r:     163.11
UM TTTSOLUTION  3:  36 31(sub) 35(all), aP(31, 0)    2.16    3.16    8.31  86.08  84.95  79.78 pr:     55.45, r:      55.45
UM TTTSOLUTION  4:  37 29(sub) 34(all), aP(31, 0)    2.65    3.00    9.99  87.16  84.85  67.61 pr:     73.25, r:      73.25
UM TTTSOLUTION  5:  38 31(sub) 33(all), aP(31, 0)    2.56    2.69    9.98  85.79  83.78  74.35 pr:     65.80, r:      65.80
Peak table: 245(sub) 245(all)
Best cell:    29 indexed, Niggli aP(44, 0):     3.24     3.82     9.83    90.47    98.99   104.39 prim:    116.42, red:     116.42
Make subset: 0.00002
Make T-vectors: 0.06969
Make unit cell: 0.07350
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 245 (total:245,skipped:0) (14.69%)
   UB - matrix:
      -0.000646    0.006262   -0.000559   (  0.000123    0.000586    0.000046 )
      -0.005025   -0.002489   -0.002190   (  0.000072    0.000341    0.000027 )
      -0.006315   -0.000863    0.001258   (  0.000037    0.000177    0.000014 )
   M - matrix:
       0.000063    0.000011    0.000004   (  0.000001    0.000001    0.000000 )
       0.000011    0.000046    0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(3)   3.78(3)   9.64(6)       
      89(1)    101.0(6)  101(1)    
      V = 115(1) 
UB fit with 36 obs out of 245 (total:245,skipped:0) (14.69%)
   UB - matrix:
      -0.000598    0.006383   -0.000595   (  0.000014    0.000054    0.000004 )
      -0.004882   -0.002175   -0.002290   (  0.000022    0.000083    0.000006 )
      -0.006252   -0.000626    0.001198   (  0.000049    0.000185    0.000014 )
   M - matrix:
       0.000063    0.000011    0.000004   (  0.000001    0.000001    0.000000 )
       0.000011    0.000046    0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(3)   3.78(3)   9.64(6)       
      89(1)    101.0(6)  101(1)    
      V = 115(1) 
UB fit with 41 obs out of 245 (total:245,skipped:0) (16.73%)
   UB - matrix:
      -0.000584    0.006339   -0.000593   (  0.000012    0.000056    0.000003 )
      -0.004884   -0.002189   -0.002287   (  0.000018    0.000083    0.000004 )
      -0.006272   -0.000740    0.001223   (  0.000042    0.000197    0.000009 )
   M - matrix:
       0.000064    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000012    0.000046    0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(3)   3.81(3)   9.59(6)       
      89(1)    100.5(6)  103(2)    
      V = 115(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 36 obs out of 245 (total:245,skipped:0) (14.69%)
   UB - matrix:
      -0.000598    0.006383   -0.000595   (  0.000014    0.000054    0.000004 )
      -0.004882   -0.002175   -0.002290   (  0.000022    0.000083    0.000006 )
      -0.006252   -0.000626    0.001198   (  0.000049    0.000185    0.000014 )
   M - matrix:
       0.000063    0.000011    0.000004   (  0.000001    0.000001    0.000000 )
       0.000011    0.000046    0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.28(3)   3.78(3)   9.64(6)       
      89(1)    101.0(6)  101(1)    
      V = 115(1) 
   UB - matrix:
      -0.000009    0.006331    0.000592   (  0.000020    0.000098    0.000005 )
       0.002597   -0.002197    0.002286   (  0.000023    0.000113    0.000005 )
       0.007495   -0.000705   -0.001219   (  0.000070    0.000336    0.000016 )
   M - matrix:
       0.000063   -0.000011   -0.000003   (  0.000001    0.000003    0.000000 )
      -0.000011    0.000045   -0.000000   (  0.000003    0.000001    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 43 obs out of 245 (total:245,skipped:0) (17.55%)
    unit cell:
       3.28(4)  3.81(6)  9.57(8)       
      87(1)    81(1)    78(3)    
      V = 115(2) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:42:57 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: 1002 peaks in the peak location table
1002 peak locations are merged to 249 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 249 unindexed peaks to the CrysAlis peak table (249 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
201 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 1726749777!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00004
Make T-vectors: 0.10057
Make unit cell: 0.04335
Primitive unit cell refinement
UB fit with 20 obs out of 201 (total:201,skipped:0) (9.95%)
   UB - matrix:
      -0.000598    0.006383   -0.000595   (  0.000020    0.000098    0.000005 )
      -0.004882   -0.002175   -0.002290   (  0.000023    0.000113    0.000005 )
      -0.006252   -0.000626    0.001198   (  0.000070    0.000336    0.000016 )
   M - matrix:
       0.000063    0.000011    0.000004   (  0.000000    0.000001    0.000000 )
       0.000011    0.000046    0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.275(16)   3.80(4)   9.61(4)       
      88.2(8)    100.3(4)  102.2(8)  
      V = 115(1) 
   UB - matrix:
       0.000005    0.006349    0.000593   (  0.000031    0.000123    0.000013 )
       0.002614   -0.002122    0.002279   (  0.000028    0.000109    0.000011 )
       0.007487   -0.000686   -0.001217   (  0.000054    0.000214    0.000022 )
   M - matrix:
       0.000063   -0.000011   -0.000003   (  0.000001    0.000002    0.000000 )
      -0.000011    0.000045   -0.000000   (  0.000002    0.000002    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 201 (total:201,skipped:0) (10.45%)
    unit cell:
       3.27(3)  3.81(7)  9.59(7)       
      87(1)    81.0(8)  78(2)    
      V = 116(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749777!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 249(sub) 249(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 29(sub) 34(all), aP(31, 0)    3.47    3.81   10.67  86.57  89.09  74.88 pr:    135.82, r:     135.82
Peak table: 249(sub) 249(all)
Best cell:    29 indexed, Niggli aP(31, 0):     3.47     3.81    10.67    86.57    89.09    74.88 prim:    135.82, red:     135.82
UM TTTSOLUTION  1:   2 28(sub) 45(all), aP(31, 0)    2.98    3.42    9.78  88.59  85.36  76.75 pr:     96.62, r:      96.62
UM TTTSOLUTION  2:   3 29(sub) 34(all), aP(31, 0)    3.47    3.81   10.67  86.57  89.09  74.88 pr:    135.82, r:     135.82
Peak table: 249(sub) 249(all)
Best cell:    28 indexed, Niggli aP(31, 0):     2.98     3.42     9.78    88.59    85.36    76.75 prim:     96.62, red:      96.62
UM TTTSOLUTION  1:   4 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
Peak table: 249(sub) 249(all)
Best cell:    76 indexed, Niggli aP(31, 0):    10.88    13.11    14.94    89.75    70.03    68.63 prim:   1846.84, red:    1846.84
UM TTTSOLUTION  1:   5 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:   6 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:   7 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTTSOLUTION  1:   8 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:   9 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  10 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTTSOLUTION  1:  11 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  12 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  13 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTTSOLUTION  1:  14 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  15 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  16 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  18 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  19 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTTSOLUTION  1:  20 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  21 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  22 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  24 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  25 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTTSOLUTION  1:  26 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  27 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  28 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  30 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  31 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
UM TTTSOLUTION  1:  32 79(sub) 108(all), aP(31, 0)    6.56   10.47   14.88  69.66  79.76  75.57 pr:    923.73, r:     923.73
UM TTTSOLUTION  2:  33 76(sub) 104(all), aP(31, 0)   10.88   13.11   14.94  89.75  70.03  68.63 pr:   1846.84, r:    1846.84
UM TTTSOLUTION  3:  34 75(sub) 101(all), aP(31, 0)   13.65   14.60   14.92  75.11  74.36  88.10 pr:   2765.66, r:    2765.66
Peak table: 249(sub) 249(all)
Best cell:    79 indexed, Niggli aP(31, 0):     6.56    10.47    14.88    69.66    79.76    75.57 prim:    923.73, red:     923.73
Make subset: 0.00002
Make T-vectors: 0.05107
Make unit cell: 0.14237
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 107 obs out of 249 (total:249,skipped:0) (42.97%)
   UB - matrix:
      -0.001157   -0.001140    0.001738   (  0.000031    0.000123    0.000013 )
      -0.002473    0.002232    0.000054   (  0.000028    0.000109    0.000011 )
      -0.002883   -0.000728   -0.000494   (  0.000054    0.000214    0.000022 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.559(16) 10.46(2) 14.91(3)        
      69.7(2)    80.0(2)  75.47(19) 
      V = 925(4) 
UB fit with 107 obs out of 249 (total:249,skipped:0) (42.97%)
   UB - matrix:
      -0.001160   -0.001136    0.001733   (  0.000003    0.000004    0.000005 )
      -0.002472    0.002241    0.000047   (  0.000003    0.000005    0.000005 )
      -0.002884   -0.000722   -0.000499   (  0.000004    0.000006    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.559(16) 10.46(2) 14.91(3)        
      69.7(2)    80.0(2)  75.47(19) 
      V = 925(4) 
UB fit with 108 obs out of 249 (total:249,skipped:0) (43.37%)
   UB - matrix:
      -0.001160   -0.001135    0.001732   (  0.000003    0.000004    0.000005 )
      -0.002474    0.002244    0.000045   (  0.000004    0.000005    0.000006 )
      -0.002886   -0.000720   -0.000501   (  0.000004    0.000006    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(17) 10.46(2) 14.91(4)       
      69.6(2)    80.0(2)  75.4(2)  
      V = 924(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 107 obs out of 249 (total:249,skipped:0) (42.97%)
   UB - matrix:
      -0.001160   -0.001136    0.001733   (  0.000003    0.000004    0.000005 )
      -0.002472    0.002241    0.000047   (  0.000003    0.000005    0.000005 )
      -0.002884   -0.000722   -0.000499   (  0.000004    0.000006    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.559(16) 10.46(2) 14.91(3)        
      69.7(2)    80.0(2)  75.47(19) 
      V = 925(4) 
   UB - matrix:
      -0.001160   -0.001135    0.001732   (  0.000003    0.000004    0.000005 )
      -0.002474    0.002244    0.000045   (  0.000004    0.000005    0.000006 )
      -0.002886   -0.000720   -0.000501   (  0.000004    0.000006    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 108 obs out of 249 (total:249,skipped:0) (43.37%)
    unit cell:
       6.555(17) 10.46(2) 14.91(4)       
      69.6(2)    80.0(2)  75.4(2)  
      V = 924(4) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:42:57 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:42:57 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
201 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 1726749777!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00004
Make T-vectors: 0.10580
Make unit cell: 0.05233
Primitive unit cell refinement
UB fit with 43 obs out of 201 (total:201,skipped:0) (21.39%)
   UB - matrix:
      -0.001162   -0.001145    0.001745   (  0.000005    0.000007    0.000008 )
      -0.002464    0.002239    0.000041   (  0.000003    0.000005    0.000005 )
      -0.002876   -0.000728   -0.000496   (  0.000006    0.000009    0.000010 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(2) 10.47(3) 14.86(6)       
      69.3(3)  79.8(3)  75.6(3)  
      V = 922(5) 
   UB - matrix:
      -0.001157   -0.000600   -0.001740   (  0.000004    0.000003    0.000006 )
      -0.002470   -0.002276   -0.000046   (  0.000002    0.000002    0.000004 )
      -0.002873    0.001218    0.000496   (  0.000008    0.000006    0.000012 )
   M - matrix:
       0.000016    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 201 (total:201,skipped:0) (19.90%)
    unit cell:
        6.577(18) 10.51(2)  14.90(5)       
      110.7(3)    90.0(3)  104.5(2)  
      V = 928(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749778!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 249(sub) 249(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:   2 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:   3 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTTSOLUTION  1:   4 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:   5 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:   6 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTTSOLUTION  1:   7 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:   8 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:   9 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  10 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTTSOLUTION  1:  11 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  12 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  13 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  14 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  16 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  17 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  18 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTTSOLUTION  1:  19 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  20 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  21 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  22 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  24 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  25 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  26 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTTSOLUTION  1:  27 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  28 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  29 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  30 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  32 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  33 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  34 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
UM TTTSOLUTION  1:  35 72(sub) 107(all), mI(41, 2)    6.55    7.47   18.90  89.92  94.09  89.71 pr:    461.03, r:     922.06
UM TTTSOLUTION  2:  36 76(sub) 106(all), aP(31, 0)    9.86    9.98   10.46  83.89  64.44  82.57 pr:    920.11, r:     920.11
UM TTTSOLUTION  3:  37 77(sub) 106(all), aP(31, 0)    9.92   10.45   15.12  87.76  78.61  64.56 pr:   1385.80, r:    1385.80
UM TTTSOLUTION  4:  38 72(sub) 104(all), aP(44, 0)   10.87   13.68   14.94 106.23 109.96 105.07 pr:   1843.48, r:    1843.48
Peak table: 249(sub) 249(all)
Best cell:    72 indexed, Niggli mI(41, 2):     6.55     7.47    18.90    89.92    94.09    89.71 prim:    461.03, red:     922.06
Make subset: 0.00001
Make T-vectors: 0.03537
Make unit cell: 0.10852
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 106 obs out of 249 (total:249,skipped:0) (42.57%)
   UB - matrix:
       0.001165    0.003475    0.000597   (  0.000004    0.000003    0.000006 )
       0.002473    0.000108    0.002287   (  0.000002    0.000002    0.000004 )
       0.002886   -0.000987   -0.001225   (  0.000008    0.000006    0.000012 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(7)   7.50(2) 10.457(11)       
      110.69(18) 104.35(9) 90.17(16)  
      V = 464(2) 
UB fit with 106 obs out of 249 (total:249,skipped:0) (42.57%)
   UB - matrix:
       0.001154    0.003459    0.000595   (  0.000003    0.000011    0.000002 )
       0.002471    0.000106    0.002289   (  0.000003    0.000009    0.000001 )
       0.002887   -0.000980   -0.001222   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(7)   7.50(2) 10.457(11)       
      110.69(18) 104.35(9) 90.17(16)  
      V = 464(2) 
UB fit with 106 obs out of 249 (total:249,skipped:0) (42.57%)
   UB - matrix:
       0.001154    0.003459    0.000595   (  0.000003    0.000011    0.000002 )
       0.002471    0.000106    0.002289   (  0.000003    0.000009    0.000001 )
       0.002887   -0.000980   -0.001222   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(7)   7.50(2) 10.457(11)       
      110.69(18) 104.35(9) 90.17(16)  
      V = 464(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 106 obs out of 249 (total:249,skipped:0) (42.57%)
   UB - matrix:
       0.001154    0.003459    0.000595   (  0.000003    0.000011    0.000002 )
       0.002471    0.000106    0.002289   (  0.000003    0.000009    0.000001 )
       0.002887   -0.000980   -0.001222   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(7)   7.50(2) 10.457(11)       
      110.69(18) 104.35(9) 90.17(16)  
      V = 464(2) 
   No constraint
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000003    0.000012    0.000001 )
       0.001328    0.001033   -0.001144   (  0.000002    0.000008    0.000001 )
       0.003499    0.000369    0.000611   (  0.000003    0.000010    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000003    0.000012    0.000001 )
       0.001328    0.001033   -0.001144   (  0.000002    0.000008    0.000001 )
       0.003499    0.000369    0.000611   (  0.000003    0.000010    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 249 (total:249,skipped:0) (42.97%)
    unit cell:
       6.555(7)  7.49(2) 18.91(2)        
      89.82(16) 94.08(9) 89.80(17) 
      V = 927(3) 
    unit cell:
       6.592(5)  7.42(5) 18.979(12)       
      90.0      94.01(5) 90.0       
      V = 927(6) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:42:58 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:42:58 2024)
*******************************************************************************************************

Bravais lattice type: I
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
1002 peak locations are merged to 249 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 249 unindexed peaks to the CrysAlis peak table (249 with profile info)

   No constraint
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000003    0.000012    0.000001 )
       0.001328    0.001033   -0.001144   (  0.000002    0.000008    0.000001 )
       0.003499    0.000369    0.000611   (  0.000003    0.000010    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000003    0.000012    0.000001 )
       0.001328    0.001033   -0.001144   (  0.000002    0.000008    0.000001 )
       0.003499    0.000369    0.000611   (  0.000003    0.000010    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 249 (total:249,skipped:0) (42.97%)
    unit cell:
       6.555(7)  7.49(2) 18.91(2)        
      89.82(16) 94.08(9) 89.80(17) 
      V = 927(3) 
    unit cell:
       6.592(5)  7.42(5) 18.979(12)       
      90.0      94.01(5) 90.0       
      V = 927(6) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	42.972 %(107/249)

       6.555(7)  7.49(2) 18.91(2)        
      89.82(16) 94.08(9) 89.80(17) 
      V = 927(3) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 14:42:58 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:42:59 2024)
ID: 16048; threads 62; handles 1574; mem 760908.00 (6130072.00)kB; time: 3d 2h 47m 3s

MEMORY INFO: Memory PF:12525.0, Ph:7367.0, V:5986.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:743.1,peak PF: 969.8, WS: 359.3, 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:12527.0, Ph:7371.0, V:5988.0;  
MEMORY INFO: Process info - Handles: 1573, Memory: PF:744.9,peak PF: 969.8, WS: 361.1, 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 14:42:59 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto
Data reduction with automatic settings
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000003    0.000012    0.000001 )
       0.001328    0.001033   -0.001144   (  0.000002    0.000008    0.000001 )
       0.003499    0.000369    0.000611   (  0.000003    0.000010    0.000001 )
      6.55471 (    0.00682 )     7.49482 (    0.02323 )    18.91118 (    0.02057 )
     89.82039 (    0.15772 )    94.08135 (    0.08809 )    89.80228 (    0.16558 )
  V =       926.67
Selected cell (from UM rr/UM ttt/UM f):
41     6.5547     7.4948    18.9112    89.8204    94.0814    89.8023         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.55471 7.49482 18.91118 89.82039 94.08135 89.80228
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 14:42:59 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000003    0.000012    0.000001 )
       0.001328    0.001033   -0.001144   (  0.000002    0.000008    0.000001 )
       0.003499    0.000369    0.000611   (  0.000003    0.000010    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(7)  7.49(2) 18.91(2)        
      89.82(16) 94.08(9) 89.80(17) 
      V = 927(3) 
    unit cell:
       6.592(5)  7.42(5) 18.979(12)       
      90.0      94.01(5) 90.0       
      V = 927(6) 
Lattice type I 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_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_120.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_120.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_120.rpb
PROFFITPEAK info: 959 peaks in the peak location table
UB fit with 108 obs out of 258 (total:258,skipped:0) (41.86%)
   UB - matrix:
       0.000858   -0.003161   -0.000298   (  0.000003    0.000011    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003500    0.000369    0.000611   (  0.000004    0.000014    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.552(9)  7.50(2)  18.91(2)       
      89.77(17) 94.10(11) 89.8(2)  
      V = 927(3) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 258
#indexed refl 110, indexation with best UB: 42.6357%

Lattice: 6.5512 7.5072 18.9112 89.758 94.108 89.854 927.675
Rotation: -15.903 65.722 -57.224

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 108 obs out of 258 (total:258,skipped:0) (41.86%)
   UB - matrix:
       0.000858   -0.003161   -0.000298   (  0.000003    0.000011    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003500    0.000369    0.000611   (  0.000004    0.000014    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.552(9)  7.50(2)  18.91(2)       
      89.77(17) 94.10(11) 89.8(2)  
      V = 927(3) 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
   No constraint
   UB - matrix:
       0.000859   -0.003163   -0.000298   (  0.000003    0.000009    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003504    0.000367    0.000613   (  0.000004    0.000013    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000859   -0.003163   -0.000298   (  0.000003    0.000009    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003504    0.000367    0.000613   (  0.000004    0.000013    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 258 (total:258,skipped:0) (41.47%)
    unit cell:
       6.548(9)  7.497(19) 18.90(2)       
      89.78(16) 94.20(11)  89.8(2)  
      V = 925(3) 
    unit cell:
       6.595(5)  7.40(5) 19.014(13)       
      90.0      94.11(5) 90.0       
      V = 925(6) 
UB fit with 107 obs out of 258 (total:258,skipped:0) (41.47%)
   UB - matrix:
       0.000859   -0.003163   -0.000298   (  0.000003    0.000009    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003504    0.000367    0.000613   (  0.000004    0.000013    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(9)  7.497(19) 18.90(2)       
      89.78(16) 94.20(11)  89.8(2)  
      V = 925(3) 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
   No constraint
   UB - matrix:
       0.000859   -0.003163   -0.000298   (  0.000003    0.000009    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003504    0.000367    0.000613   (  0.000004    0.000013    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000859   -0.003163   -0.000298   (  0.000003    0.000009    0.000001 )
       0.001327    0.001036   -0.001144   (  0.000003    0.000008    0.000001 )
       0.003504    0.000367    0.000613   (  0.000004    0.000013    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 258 (total:258,skipped:0) (41.47%)
    unit cell:
       6.548(9)  7.497(19) 18.90(2)       
      89.78(16) 94.20(11)  89.8(2)  
      V = 925(3) 
    unit cell:
       6.595(5)  7.40(5) 19.014(13)       
      90.0      94.11(5) 90.0       
      V = 925(6) 
258 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakhunt_1"
Run 1 Omega scan: (-30.000 - 12.250,169 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: 1095 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 107 obs out of 258 (total:258,skipped:0) (41.47%)
    unit cell:
       6.548(9)  7.497(19) 18.90(2)       
      89.78(16) 94.20(11)  89.8(2)  
      V = 925(3) 
    unit cell:
       6.595(5)  7.40(5) 19.014(13)       
      90.0      94.11(5) 90.0       
      V = 925(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 106 obs out of 258 (total:258,skipped:0) (41.09%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      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_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_120.rpb
18 of 124 peaks identified as outliers and rejected
106 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
106 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
106 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  9.61- 2.35  |        11    |    0.038 ( 0.003)   |    0.036 ( 0.003)   |    1.618 ( 0.720)   |
  2.33- 1.79  |        11    |    0.036 ( 0.006)   |    0.034 ( 0.005)   |    1.588 ( 0.675)   |
  1.79- 1.50  |        11    |    0.036 ( 0.008)   |    0.035 ( 0.004)   |    1.122 ( 0.285)   |
  1.49- 1.34  |        11    |    0.037 ( 0.008)   |    0.037 ( 0.008)   |    1.364 ( 0.752)   |
  1.34- 1.28  |        11    |    0.042 ( 0.005)   |    0.034 ( 0.004)   |    1.218 ( 0.584)   |
  1.27- 1.17  |        11    |    0.039 ( 0.006)   |    0.035 ( 0.004)   |    1.610 ( 0.619)   |
  1.17- 1.08  |        11    |    0.040 ( 0.006)   |    0.036 ( 0.004)   |    1.212 ( 0.425)   |
  1.08- 1.01  |        11    |    0.046 ( 0.015)   |    0.037 ( 0.008)   |    1.352 ( 0.668)   |
  1.00- 0.87  |        11    |    0.048 ( 0.008)   |    0.036 ( 0.007)   |    1.383 ( 0.811)   |
  0.85- 0.80  |         7    |    0.056 ( 0.017)   |    0.041 ( 0.008)   |    1.290 ( 0.442)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  9.61- 0.80  |       106    |    0.041 ( 0.010)   |    0.036 ( 0.006)   |    1.379 ( 0.647)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
UB fit with 100 obs out of 106 (total:106,skipped:0) (94.34%)
   UB - matrix:
       0.000861   -0.003173   -0.000298   (  0.000001    0.000002    0.000000 )
       0.001328    0.001042   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003501    0.000371    0.000615   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.551(3)  7.470(5) 18.890(11)       
      89.79(7)  94.21(4)  89.80(6)   
      V = 921.9(8) 
OTKP changes: 100 1 1 1 
OTKP changes: 100 1 1 1 
OTKP changes: 100 1 1 1 
OTKP changes: 100 1 1 1 
OTKP changes: 100 1 1 1 
OTKP changes: 100 1 1 1 
   No constraint
   UB - matrix:
       0.000861   -0.003172   -0.000298   (  0.000001    0.000002    0.000000 )
       0.001328    0.001042   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003504    0.000369    0.000617   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000861   -0.003172   -0.000298   (  0.000001    0.000002    0.000000 )
       0.001328    0.001042   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003504    0.000369    0.000617   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 100 obs out of 106 (total:106,skipped:0) (94.34%)
    unit cell:
       6.547(3)  7.471(5) 18.881(11)       
      89.79(7)  94.30(4)  89.77(6)   
      V = 921.0(8) 
    unit cell:
       6.576(3)  7.41(2) 18.947(7)       
      90.0      94.24(4) 90.0      
      V = 921(3) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-30.000 - 12.250,169 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: 1091 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 100 obs out of 106 (total:106,skipped:0) (94.34%)
    unit cell:
       6.547(3)  7.471(5) 18.881(11)       
      89.79(7)  94.30(4)  89.77(6)   
      V = 921.0(8) 
    unit cell:
       6.576(3)  7.41(2) 18.947(7)       
      90.0      94.24(4) 90.0      
      V = 921(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 100 obs out of 106 (total:106,skipped:0) (94.34%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=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_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_120.rpb
17 of 125 peaks identified as outliers and rejected
108 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
108 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
108 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  9.58- 2.72  |        11    |    0.038 ( 0.003)   |    0.036 ( 0.003)   |    1.509 ( 0.651)   |
  2.36- 1.79  |        11    |    0.038 ( 0.006)   |    0.034 ( 0.005)   |    1.349 ( 0.463)   |
  1.76- 1.49  |        11    |    0.037 ( 0.006)   |    0.035 ( 0.004)   |    1.065 ( 0.317)   |
  1.46- 1.34  |        11    |    0.037 ( 0.008)   |    0.037 ( 0.009)   |    1.276 ( 0.522)   |
  1.34- 1.27  |        11    |    0.042 ( 0.006)   |    0.035 ( 0.005)   |    1.335 ( 0.714)   |
  1.27- 1.17  |        11    |    0.038 ( 0.006)   |    0.035 ( 0.004)   |    1.223 ( 0.212)   |
  1.17- 1.08  |        11    |    0.041 ( 0.006)   |    0.036 ( 0.004)   |    1.150 ( 0.480)   |
  1.08- 1.01  |        11    |    0.045 ( 0.016)   |    0.037 ( 0.008)   |    1.259 ( 0.762)   |
  1.00- 0.87  |        11    |    0.045 ( 0.009)   |    0.035 ( 0.004)   |    1.112 ( 0.468)   |
  0.87- 0.80  |         9    |    0.055 ( 0.016)   |    0.041 ( 0.008)   |    1.302 ( 0.391)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  9.58- 0.80  |       108    |    0.041 ( 0.010)   |    0.036 ( 0.006)   |    1.257 ( 0.541)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.5  |        11    |    0.038 ( 0.003)   |    0.036 ( 0.003)   |    1.509 ( 0.651)   |
  0.6- 0.8  |        11    |    0.038 ( 0.006)   |    0.034 ( 0.005)   |    1.349 ( 0.463)   |
  0.8- 1.0  |        11    |    0.037 ( 0.006)   |    0.035 ( 0.004)   |    1.065 ( 0.317)   |
  1.0- 1.1  |        11    |    0.037 ( 0.008)   |    0.037 ( 0.009)   |    1.276 ( 0.522)   |
  1.1- 1.1  |        11    |    0.042 ( 0.006)   |    0.035 ( 0.005)   |    1.335 ( 0.714)   |
  1.1- 1.2  |        11    |    0.039 ( 0.007)   |    0.035 ( 0.004)   |    1.173 ( 0.307)   |
  1.2- 1.3  |        11    |    0.040 ( 0.006)   |    0.036 ( 0.004)   |    1.200 ( 0.428)   |
  1.3- 1.4  |        11    |    0.045 ( 0.016)   |    0.037 ( 0.008)   |    1.259 ( 0.762)   |
  1.4- 1.6  |        11    |    0.045 ( 0.009)   |    0.035 ( 0.004)   |    1.112 ( 0.468)   |
  1.6- 1.8  |         9    |    0.055 ( 0.016)   |    0.041 ( 0.008)   |    1.302 ( 0.391)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       108    |    0.041 ( 0.010)   |    0.036 ( 0.006)   |    1.257 ( 0.541)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.2514 b=0.73
 e2 dimension: a=0.0651 b=0.93
 e3 dimension: a=-0.1302 b=1.15

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       171 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      6661 lp-corr:        90
Maximum peak integral for reflections I/sig<=  10000 - raw:      6661 lp-corr:        90
PROFFITPEAK - Finished at Thu Sep 19 14:43:04 2024
PROFFITMAIN - Started at Thu Sep 19 14:43:04 2024
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
   No constraint
   UB - matrix:
       0.000862   -0.003178   -0.000299   (  0.000001    0.000002    0.000000 )
       0.001328    0.001044   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003503    0.000370    0.000616   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000862   -0.003178   -0.000299   (  0.000001    0.000002    0.000000 )
       0.001328    0.001044   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003503    0.000370    0.000616   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 104 obs out of 108 (total:108,skipped:0) (96.30%)
    unit cell:
       6.548(3)  7.458(5) 18.884(11)       
      89.82(7)  94.27(4)  89.76(6)   
      V = 919.7(8) 
    unit cell:
       6.572(3)  7.41(2) 18.926(7)       
      90.0      94.20(3) 90.0      
      V = 920(3) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-30.000 - 12.250,169 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: 1187 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 104 obs out of 108 (total:108,skipped:0) (96.30%)
    unit cell:
       6.548(3)  7.458(5) 18.884(11)       
      89.82(7)  94.27(4)  89.76(6)   
      V = 919.7(8) 
    unit cell:
       6.572(3)  7.41(2) 18.926(7)       
      90.0      94.20(3) 90.0      
      V = 920(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 104 obs out of 108 (total:108,skipped:0) (96.30%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.000862   -0.003178   -0.000299   (  0.000001    0.000002    0.000000 )
       0.001328    0.001044   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003503    0.000370    0.000616   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000862   -0.003178   -0.000299   (  0.000001    0.000002    0.000000 )
       0.001328    0.001044   -0.001144   (  0.000002    0.000005    0.000000 )
       0.003503    0.000370    0.000616   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 104 obs out of 108 (total:108,skipped:0) (96.30%)
    unit cell:
       6.548(3)  7.458(5) 18.884(11)       
      89.82(7)  94.27(4)  89.76(6)   
      V = 919.7(8) 
    unit cell:
       6.572(3)  7.41(2) 18.926(7)       
      90.0      94.20(3) 90.0      
      V = 920(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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_7303\tmp\exp_7303_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_120.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 12 reflections under beam stop or inside a detector rejection region
 13 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003844   -0.000015    0.000099   (  0.000001    0.000004    0.000000 )
       0.000000    0.003365   -0.000004   (  0.000001    0.000002    0.000000 )
      -0.000000    0.000000    0.001329   (  0.000002    0.000005    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003844   -0.000015    0.000099   (  0.000001    0.000004    0.000000 )
       0.000000    0.003365   -0.000004   (  0.000001    0.000002    0.000000 )
      -0.000000    0.000000    0.001329   (  0.000002    0.000005    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 104 obs out of 108 (total:108,skipped:0) (96.30%)
    unit cell:
       6.548(2)  7.458(5) 18.884(7)       
      89.82(8)  94.27(3)  89.76(6)  
      V = 919.7(7) 
    unit cell:
       6.572(3)  7.41(2) 18.926(7)       
      90.0      94.20(3) 90.0      
      V = 920(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Discarded reflections of currently worked up meta piece:
 12 reflections under beam stop or inside a detector rejection region
 13 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.rrpprof
835 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:43:05 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-30.000 - 12.250,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
5 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-190.0000 max=9939.0000
PROFFIT INFO: signal sum lp corr: min=-0.8321 max=104.5142
PROFFIT INFO: background sum: min=11.0000 max=3394.0000
PROFFIT INFO: background sum sig2: min=77.0000 max=3067.0000
PROFFIT INFO: num of signal pixels: min=66 max=487
PROFFIT INFO: Inet: min=-398.6571 max=104514.2266
PROFFIT INFO: sig(Inet): min=28.0319 max=1228.0255
PROFFIT INFO: Inet/sig(Inet): min=-2.67 max=93.78
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      268     451     555     590     625     704     767     802     823     830     830
Percent     32.3    54.3    66.9    71.1    75.3    84.8    92.4    96.6    99.2   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          835    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          835    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    104514-      3366            83         16830.80          30.26     100.00
      3322-      1259            83          2144.39           8.34     100.00
      1258-       535            83           878.99           3.99      81.93
       533-       219            83           337.99           2.04       6.02
       217-       103            83           158.09           1.07       0.00
        99-        36            83            66.35           0.51       0.00
        36-       -20            83            13.38           0.10       0.00
       -20-       -69            83           -43.12          -0.33       0.00
       -70-      -134            83          -100.54          -0.82       0.00
      -137-      -399            83          -204.97          -1.50       0.00
------------------------------------------------------------------------------------
    104514-      -399           830          2008.14           4.37      28.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.44-      1.69            83          5598.89          11.42       45.78
      1.69-      1.36            83          2865.75           6.49       38.55
      1.36-      1.20            83          4303.02           7.57       32.53
      1.20-      1.08            83          3439.39           5.93       30.12
      1.08-      1.02            83          1634.04           4.18       27.71
      1.02-      0.96            83           398.23           1.65       19.28
      0.96-      0.91            83           602.87           1.95       25.30
      0.91-      0.87            83           448.87           1.70       26.51
      0.87-      0.83            83           404.78           1.49       22.89
      0.83-      0.80            83           385.53           1.28       19.28
------------------------------------------------------------------------------------
      9.44-      0.80           830          2008.14           4.37       28.80
 
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_7303\plots_red\exp_7303_auto_absscale.dat
Started at Thu Sep 19 14:43:05 2024
Sorting 830 observations
56 unique observations with >     7.00 F2/sig(F2)
830 observations in 1 runs
Run #  start #  end #  total #
    1       3     166     164
Total number of frames 164
Maximum number of 56 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
830 observations in 1 runs
Run #  start #  end #  total #
    1       1      55      55
Total number of frames 55
139 observations >     7.00 F2/sig(F2)
139 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Frame #19 of 54 skipped from refinement
Frame #22 of 54 skipped from refinement
Frame #23 of 54 skipped from refinement
Frame #31 of 54 skipped from refinement
Frame #34 of 54 skipped from refinement
Frame #47 of 54 skipped from refinement
Frame #49 of 54 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 139 removed 79 = 60, unique = 30)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
60 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Frame #2 of 54 skipped from refinement
Frame #14 of 54 skipped from refinement
Frame #15 of 54 skipped from refinement
Frame #18 of 54 skipped from refinement
Frame #19 of 54 skipped from refinement
Frame #21 of 54 skipped from refinement
Frame #22 of 54 skipped from refinement
Frame #23 of 54 skipped from refinement
Frame #25 of 54 skipped from refinement
Frame #29 of 54 skipped from refinement
Frame #31 of 54 skipped from refinement
Frame #32 of 54 skipped from refinement
Frame #34 of 54 skipped from refinement
Frame #36 of 54 skipped from refinement
Frame #39 of 54 skipped from refinement
Frame #41 of 54 skipped from refinement
Frame #42 of 54 skipped from refinement
Frame #44 of 54 skipped from refinement
Frame #45 of 54 skipped from refinement
Frame #47 of 54 skipped from refinement
Frame #48 of 54 skipped from refinement
Frame #49 of 54 skipped from refinement
Frame #51 of 54 skipped from refinement
Frame #53 of 54 skipped from refinement
24 frames need to be skipped from refinement, because of missing redundant and/or observable data
30 unique data precomputed (should be 30)
30 unique data with 60 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 60 removed 0 = 60, unique = 30)
30 unique data precomputed (should be 30)
30 unique data with 60 observations
RMS deviation of equivalent data = 0.20208
Rint = 0.11349
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.11349,  wR=   0.23762
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13695,  wR=   0.22103,  Acormin=0.348,  Acormax=0.764, Acor_av=0.463
 F test:    Probability=0.000, F=     0.572
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13418,  wR=   0.21217,  Acormin=0.291,  Acormax=0.878, Acor_av=0.481
 F test:    Probability=0.000, F=     0.525

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

Combined refinement in use
Rint:    0.76254
There are 30 active scales (one needs to be fixed)
Refinement control: frame scale #6 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 34 pars with 595 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.20208
Using Levenberg-Marquardt:    0.00010
New wR=   0.18786
There are 16 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.11349 with corrections    0.09861
Rint for all data:        0.76254 with corrections    0.75654
0 observations identified as outliers and rejected
Cycle 2
wR=   0.18786
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.26072
Using Levenberg-Marquardt:    0.10000
New wR=   0.18916
Using Levenberg-Marquardt:    1.00000
New wR=   0.18625
There are 16 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.11349 with corrections    0.09353
Rint for all data:        0.76254 with corrections    0.75347
0 observations identified as outliers and rejected
Cycle 3
wR=   0.18625
Using Levenberg-Marquardt:    0.10000
New wR=   0.18951
Using Levenberg-Marquardt:    1.00000
New wR=   0.18656
Using Levenberg-Marquardt:   10.00000
New wR=   0.18626
There are 16 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.11349 with corrections    0.09379
Rint for all data:        0.76254 with corrections    0.75369
Final wR=   0.18626
Final frame scales: Min=  0.5546 Max=  1.0293
Final absorption correction factors: Amin=  0.7028 Amax=  1.8482
3 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-387.2693 max=113033.3828
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=36.7445 max=1328.1243
PROFFIT INFO: 15 observations on 'bad frames' rejected

******************************************************************************
*                 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_7303\exp_7303_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:4/167
815 reflections read from tmp file
230 reflections are rejected (151 as outliers, 79 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    212     19     26

Initial Chi^2=   7.62270
Cycle 1, Chi^2=   0.94945
Current error model SIG(F2)^2 =   7.80*(I_RAW + I_BACK)+(0.22718*<F2>)^2
Cycle 2, Chi^2=   1.00063
Current error model SIG(F2)^2 =   7.54*(I_RAW + I_BACK)+(0.18427*<F2>)^2
Cycle 3, Chi^2=   1.00212
Current error model SIG(F2)^2 =   7.70*(I_RAW + I_BACK)+(0.14220*<F2>)^2
Cycle 4, Chi^2=   1.00144
Current error model SIG(F2)^2 =   7.86*(I_RAW + I_BACK)+(0.10397*<F2>)^2
Cycle 5, Chi^2=   1.00084
Current error model SIG(F2)^2 =   7.96*(I_RAW + I_BACK)+(0.07930*<F2>)^2
Cycle 6, Chi^2=   1.00044
Current error model SIG(F2)^2 =   8.02*(I_RAW + I_BACK)+(0.06556*<F2>)^2
Cycle 7, Chi^2=   1.00026
Current error model SIG(F2)^2 =   8.05*(I_RAW + I_BACK)+(0.05687*<F2>)^2
Cycle 8, Chi^2=   1.00018
Current error model SIG(F2)^2 =   8.07*(I_RAW + I_BACK)+(0.05044*<F2>)^2
Cycle 9, Chi^2=   1.00013
Current error model SIG(F2)^2 =   8.09*(I_RAW + I_BACK)+(0.04505*<F2>)^2
Cycle 10, Chi^2=   1.00011
Current error model SIG(F2)^2 =   8.11*(I_RAW + I_BACK)+(0.04001*<F2>)^2
Final Chi^2=   1.00011
Final error model SIG(F2)^2 =   8.11*(I_RAW + I_BACK)+(0.04001*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    113033-      3510            81         18412.87          10.24     100.00
      3492-      1436            81          2306.19           2.88      38.27
      1430-       568            81           974.47           1.46       1.23
       567-       222            81           369.32           0.72       1.23
       221-       101            81           154.35           0.39       0.00
       100-        35            81            63.22           0.19       0.00
        34-       -17            81            15.07           0.04       0.00
       -18-       -62            81           -37.95          -0.11       0.00
       -63-      -121            81           -90.21          -0.23       0.00
      -122-      -387            86          -204.74          -0.40       0.00
------------------------------------------------------------------------------------
    113033-      -387           815          2181.53           1.51      13.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.44-      1.73            81          6389.62           3.80       32.10
      1.73-      1.38            81          2951.55           2.17       24.69
      1.36-      1.21            81          4775.69           2.64       25.93
      1.20-      1.09            81          3584.71           2.06       19.75
      1.08-      1.02            81          1791.60           1.44       14.81
      1.02-      0.96            81           440.82           0.65        6.17
      0.96-      0.91            81           715.50           0.76        7.41
      0.91-      0.87            81           499.74           0.63        4.94
      0.87-      0.84            81           430.46           0.54        3.70
      0.83-      0.80            86           348.76           0.45        1.16
------------------------------------------------------------------------------------
      9.44-      0.80           815          2181.53           1.51       13.99
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.44-      1.73            81          6389.62           3.80       32.10
      9.44-      1.38           162          4670.58           2.98       28.40
      9.44-      1.21           243          4705.62           2.87       27.57
      9.44-      1.09           324          4425.39           2.67       25.62
      9.44-      1.02           405          3898.63           2.42       23.46
      9.44-      0.96           486          3322.33           2.13       20.58
      9.44-      0.91           567          2949.93           1.93       18.69
      9.44-      0.87           648          2643.65           1.77       16.98
      9.44-      0.84           729          2397.74           1.63       15.50
      9.44-      0.80           815          2181.53           1.51       13.99
------------------------------------------------------------------------------------
      9.44-      0.80           815          2181.53           1.51       13.99
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:113033.383,used system gain:1.0)!

Without outlier rejection...
Rint      0.737; Rsigma      0.272:  data 815  -> merged 373
With outlier rejection (microED)...
Rint      0.569; Rsigma      0.269:  data 795  -> merged 373
Rejected total: 20, method 'ADD' 2, method 'SUB' 18

Completeness
direct cell (a, b, c) = (6.572, 7.414, 18.926), (alpha, beta, gamma) = (90.000, 94.197, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801785, 9.437847


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

   range              data     theory  redun    '%'       total
  18.88 -    1.78       38      102     1.95    37.25       74
   1.78 -    1.40       38      102     2.11    37.25       80
   1.40 -    1.21       41      102     1.98    40.20       81
   1.21 -    1.09       34      102     2.12    33.33       72
   1.09 -    1.02       43      102     2.14    42.16       92
   1.02 -    0.95       35      102     2.23    34.31       78
   0.95 -    0.90       39      102     2.10    38.24       82
   0.90 -    0.87       38      102     2.21    37.25       84
   0.87 -    0.83       35      102     2.37    34.31       83
   0.83 -    0.80       33      103     2.15    32.04       71
 ---------------------------------------------------------------
  18.88 -    0.80      374     1021     2.13    36.63      797
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:43:05 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: 

   6.548319   7.458164  18.883648  89.8154  94.2727  89.7587 

     795 Reflections read from file exp_7303_auto.hkl

     314 Reflections used for space-group determination (up to diffraction limit of 1.08A); mean (I/sigma) =    8.30


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


N (total) =           0    162    140    154      0    228    208    219    314


N (int>3sigma) =      0     38     64     48      0     75     80     89    121


Mean intensity =    0.0   26.9   41.1   16.2    0.0   27.7   36.3   44.7   42.9


Mean int/sigma =    0.0    5.1    8.8    4.2    0.0    6.0    7.7    8.7    8.3

Lattice type: I chosen          Volume:       919.67

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.548    7.458   10.433  110.68  104.18   90.24 

Niggli form:     a.a =    42.880      b.b =    55.624      c.c =   108.838
                 b.c =   -27.482      a.c =   -16.731      a.b =    -0.206 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.389    MONOCLINIC I-lattice R(int) = 0.527 [   159] Vol =    919.7
Cell:    6.548   7.458  18.884   89.82   94.27   89.76    Volume:       919.67
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.670 [   139] Vol =    459.8
Cell:    6.548   7.458  10.433  110.68  104.18   90.24    Volume:       459.84
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    162    140    154      0    228    208    219    314


N (int>3sigma) =      0     38     64     48      0     75     80     89    121


Mean intensity =    0.0   26.9   41.1   16.2    0.0   27.7   36.3   44.7   42.9


Mean int/sigma =    0.0    5.1    8.8    4.2    0.0    6.0    7.7    8.7    8.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.824 [expected .968 centrosym and .736 non-centrosym]

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


 N        14    59     4
 N I>3s   10     3     2
 <I>    65.2   1.2  48.6
 <I/s>  14.2   0.3  13.5


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

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.061       28        6.548 7.458 18.884  89.82 94.27 89.76
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.061       28        20.443 7.458 6.548  89.76 112.90 89.91
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.061       28        18.884 7.458 20.443  89.91 161.37 90.18
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.527      131        6.548 7.458 18.884  89.82 94.27 89.76
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.527      131        20.443 7.458 6.548  89.76 112.90 89.91
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.527      159        18.884 7.458 20.443  89.91 161.37 90.18

 Ia		 m		 Monoclinic

  (1)  x, y, z                            (2)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=13.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7303_auto in Ia 
REM Ia (#9 in standard setting)
CELL 0.02510   6.548319   7.458164  18.883648  89.8154  94.2727  89.7587
ZERR   13.00   0.002401   0.004584   0.006980   0.0806   0.0314   0.0649
LATT -2
SYMM  x+1/2,-y, z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 13.00 13.00 13.00 13.00 13.00
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_7303\exp_7303_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5719 7.4137 18.9264 90.0000 94.1967 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 815,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 160
Resolution range: ( 9.415 - 0.800)
number of symmetry operations: 4
number of primitive operations: 2
space group: 9 I1a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PGm
symmetry 1  X,  Y,  Z

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    113033-     4451       89       77        40       1.9       17691.96       9.01    0.489    0.489    0.693
      4451-     1499       84       77        37       2.1        2456.41       2.79    0.686    0.652    0.955
      1499-      905       84       83        37       2.2        1194.64       1.57    0.860    0.765    1.199
       905-      559       90       90        37       2.4         719.00       1.00    0.927    0.764    1.301
       559-      293       87       87        37       2.4         418.32       0.69    0.822    0.685    1.205
       293-      160       82       82        37       2.2         220.47       0.37    0.804    0.699    1.258
       160-       74       78       78        37       2.1         109.09       0.22    0.837    0.757    1.565
        74-      -11       82       82        37       2.2          31.46       0.07    0.902    0.725    3.043
       -11-      -64       70       70        37       1.9         -39.36      -0.07    0.918    0.838    0.000
       -64-     -314       69       69        37       1.9        -133.77      -0.27    0.619    0.595    0.000
-----------------------------------------------------------------------------------------------------------------
    113033-     -314      815      795       373       2.1        2224.99       1.53    0.569    0.546    0.804
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.44- 1.78       72       72       37                1.9        7110.94      4.15     0.634    0.634    0.903    0.272
  1.78- 1.40       81       78       37                2.1        2608.51      2.12     0.427    0.422    0.610    0.474
  1.40- 1.21       85       80       40                2.0        5209.96      2.81     0.412    0.390    0.564    0.523
  1.21- 1.10       81       73       35                2.1        4044.00      2.29     0.448    0.445    0.640    0.350
  1.10- 1.02       92       92       43                2.1        1684.53      1.42     0.737    0.706    1.052    0.268
  1.02- 0.95       81       80       36                2.2         544.65      0.68     0.906    0.806    1.325   -0.100
  0.95- 0.91       77       75       36                2.1         567.00      0.65     0.631    0.548    0.886    0.372
  0.91- 0.87       86       86       39                2.2         501.34      0.63     0.866    0.724    1.347   -0.080
  0.87- 0.83       84       84       35                2.4         414.61      0.54     0.878    0.764    1.380   -0.119
  0.83- 0.80       76       75       35                2.1         298.49      0.40     0.878    0.736    1.591    0.027
--------------------------------------------------------------------------------------------------------------------------
  9.44- 0.80      815      795      373                2.1        2224.99      1.53     0.569    0.546    0.804    0.363
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.44- 1.78       72      101       37    36.6        1.9        7110.94      7.10     0.634    0.634    0.903    0.272
  1.78- 1.40       78      101       37    36.6        2.1        2608.51      3.40     0.427    0.422    0.610    0.474
  1.40- 1.21       80      101       40    39.6        2.0        5209.96      4.63     0.412    0.390    0.564    0.523
  1.21- 1.10       73      101       35    34.7        2.1        4044.00      3.71     0.448    0.445    0.640    0.350
  1.10- 1.02       92      101       43    42.6        2.1        1684.53      2.46     0.737    0.706    1.052    0.268
  1.02- 0.95       80      101       36    35.6        2.2         544.65      1.29     0.906    0.806    1.325   -0.100
  0.95- 0.91       75      101       36    35.6        2.1         567.00      1.19     0.631    0.548    0.886    0.372
  0.91- 0.87       86      101       39    38.6        2.2         501.34      1.25     0.866    0.724    1.347   -0.080
  0.87- 0.83       84      101       35    34.7        2.4         414.61      1.02     0.878    0.764    1.380   -0.119
  0.83- 0.80       75      105       35    33.3        2.1         298.49      0.82     0.878    0.736    1.591    0.027
--------------------------------------------------------------------------------------------------------------------------
  9.44- 0.80      795     1014      373    36.8        2.1        2224.99      2.63     0.569    0.546    0.804    0.363
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.000862   -0.003178   -0.000299   (  0.000001    0.000004    0.000000 )
       0.001328    0.001044   -0.001144   (  0.000001    0.000002    0.000000 )
       0.003503    0.000370    0.000616   (  0.000002    0.000005    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000862   -0.003178   -0.000299   (  0.000001    0.000004    0.000000 )
       0.001328    0.001044   -0.001144   (  0.000001    0.000002    0.000000 )
       0.003503    0.000370    0.000616   (  0.000002    0.000005    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(2)  7.458(5) 18.884(7)       
      89.82(8)  94.27(3)  89.76(6)  
      V = 919.7(7) 
    unit cell:
       6.572(3)  7.41(2) 18.926(7)       
      90.0      94.20(3) 90.0      
      V = 920(3) 
Point group changed...
Laue class: 2/m (b-unique) - Friedel mate is different
Point group: m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 13.00
***************************************************************************************

Run 1 Omega scan: (-30.000 - 12.250,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
5 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-190.0000 max=9939.0000
PROFFIT INFO: signal sum lp corr: min=-0.8321 max=104.5142
PROFFIT INFO: background sum: min=11.0000 max=3394.0000
PROFFIT INFO: background sum sig2: min=77.0000 max=3067.0000
PROFFIT INFO: num of signal pixels: min=66 max=487
PROFFIT INFO: Inet: min=-398.6571 max=104514.2266
PROFFIT INFO: sig(Inet): min=28.0319 max=1228.0255
PROFFIT INFO: Inet/sig(Inet): min=-2.67 max=93.78
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      536     902    1110    1180    1250    1408    1534    1604    1646    1660    1660
Percent     32.3    54.3    66.9    71.1    75.3    84.8    92.4    96.6    99.2   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          835    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          835    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    104514-      3366            83         16830.80          30.26     100.00
      3322-      1259            83          2144.39           8.34     100.00
      1258-       535            83           878.99           3.99      81.93
       533-       219            83           337.99           2.04       6.02
       217-       103            83           158.09           1.07       0.00
        99-        36            83            66.35           0.51       0.00
        36-       -20            83            13.38           0.10       0.00
       -20-       -69            83           -43.12          -0.33       0.00
       -70-      -134            83          -100.54          -0.82       0.00
      -137-      -399            83          -204.97          -1.50       0.00
------------------------------------------------------------------------------------
    104514-      -399           830          2008.14           4.37      28.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.44-      1.69            83          5598.89          11.42       45.78
      1.69-      1.36            83          2865.75           6.49       38.55
      1.36-      1.20            83          4303.02           7.57       32.53
      1.20-      1.08            83          3439.39           5.93       30.12
      1.08-      1.02            83          1634.04           4.18       27.71
      1.02-      0.96            83           398.23           1.65       19.28
      0.96-      0.91            83           602.87           1.95       25.30
      0.91-      0.87            83           448.87           1.70       26.51
      0.87-      0.83            83           404.78           1.49       22.89
      0.83-      0.80            83           385.53           1.28       19.28
------------------------------------------------------------------------------------
      9.44-      0.80           830          2008.14           4.37       28.80
 
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_7303\plots_red\exp_7303_auto_absscale.dat
Started at Thu Sep 19 14:43:06 2024
Sorting 830 observations
56 unique observations with >     7.00 F2/sig(F2)
830 observations in 1 runs
Run #  start #  end #  total #
    1       3     166     164
Total number of frames 164
Maximum number of 56 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
830 observations in 1 runs
Run #  start #  end #  total #
    1       1      55      55
Total number of frames 55
139 observations >     7.00 F2/sig(F2)
139 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Frame #19 of 54 skipped from refinement
Frame #22 of 54 skipped from refinement
Frame #23 of 54 skipped from refinement
Frame #31 of 54 skipped from refinement
Frame #34 of 54 skipped from refinement
Frame #47 of 54 skipped from refinement
Frame #49 of 54 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 139 removed 79 = 60, unique = 30)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:0; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
60 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Frame #2 of 54 skipped from refinement
Frame #14 of 54 skipped from refinement
Frame #15 of 54 skipped from refinement
Frame #18 of 54 skipped from refinement
Frame #19 of 54 skipped from refinement
Frame #21 of 54 skipped from refinement
Frame #22 of 54 skipped from refinement
Frame #23 of 54 skipped from refinement
Frame #25 of 54 skipped from refinement
Frame #29 of 54 skipped from refinement
Frame #31 of 54 skipped from refinement
Frame #32 of 54 skipped from refinement
Frame #34 of 54 skipped from refinement
Frame #36 of 54 skipped from refinement
Frame #39 of 54 skipped from refinement
Frame #41 of 54 skipped from refinement
Frame #42 of 54 skipped from refinement
Frame #44 of 54 skipped from refinement
Frame #45 of 54 skipped from refinement
Frame #47 of 54 skipped from refinement
Frame #48 of 54 skipped from refinement
Frame #49 of 54 skipped from refinement
Frame #51 of 54 skipped from refinement
Frame #53 of 54 skipped from refinement
24 frames need to be skipped from refinement, because of missing redundant and/or observable data
30 unique data precomputed (should be 30)
30 unique data with 60 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 60 removed 0 = 60, unique = 30)
30 unique data precomputed (should be 30)
30 unique data with 60 observations
RMS deviation of equivalent data = 0.20208
Rint = 0.11349
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.11349,  wR=   0.23762
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13695,  wR=   0.22103,  Acormin=0.348,  Acormax=0.764, Acor_av=0.463
 F test:    Probability=0.000, F=     0.572
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13418,  wR=   0.21217,  Acormin=0.291,  Acormax=0.878, Acor_av=0.481
 F test:    Probability=0.000, F=     0.525

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

Combined refinement in use
Rint:    0.76254
There are 30 active scales (one needs to be fixed)
Refinement control: frame scale #6 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 34 pars with 595 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.20208
Using Levenberg-Marquardt:    0.00010
New wR=   0.18786
There are 16 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.11349 with corrections    0.09861
Rint for all data:        0.76254 with corrections    0.75654
0 observations identified as outliers and rejected
Cycle 2
wR=   0.18786
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.26072
Using Levenberg-Marquardt:    0.10000
New wR=   0.18916
Using Levenberg-Marquardt:    1.00000
New wR=   0.18625
There are 16 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.11349 with corrections    0.09353
Rint for all data:        0.76254 with corrections    0.75347
0 observations identified as outliers and rejected
Cycle 3
wR=   0.18625
Using Levenberg-Marquardt:    0.10000
New wR=   0.18951
Using Levenberg-Marquardt:    1.00000
New wR=   0.18656
Using Levenberg-Marquardt:   10.00000
New wR=   0.18626
There are 16 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.11349 with corrections    0.09379
Rint for all data:        0.76254 with corrections    0.75369
Final wR=   0.18626
Final frame scales: Min=  0.5546 Max=  1.0293
Final absorption correction factors: Amin=  0.7028 Amax=  1.8482
3 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-387.2693 max=113033.3828
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=36.7445 max=1328.1243
PROFFIT INFO: 15 observations on 'bad frames' rejected

******************************************************************************
*                 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_7303\exp_7303_auto.tmp
Laue: 2, Friedel: 0
Min/max for: run:1/1 frame:4/167
815 reflections read from tmp file
603 reflections are rejected (1 as outliers, 602 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    106

Initial Chi^2=   1.38033
Cycle 1, Chi^2=   0.95946
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.11128*<F2>)^2
Cycle 2, Chi^2=   0.99821
Current error model SIG(F2)^2 =   1.36*(I_RAW + I_BACK)+(0.10651*<F2>)^2
Cycle 3, Chi^2=   1.00114
Current error model SIG(F2)^2 =   1.36*(I_RAW + I_BACK)+(0.10374*<F2>)^2
Cycle 4, Chi^2=   1.00170
Current error model SIG(F2)^2 =   1.38*(I_RAW + I_BACK)+(0.10053*<F2>)^2
Cycle 5, Chi^2=   1.00199
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.09658*<F2>)^2
Cycle 6, Chi^2=   1.00220
Current error model SIG(F2)^2 =   1.42*(I_RAW + I_BACK)+(0.09180*<F2>)^2
Cycle 7, Chi^2=   1.00231
Current error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.08617*<F2>)^2
Cycle 8, Chi^2=   1.00228
Current error model SIG(F2)^2 =   1.47*(I_RAW + I_BACK)+(0.07979*<F2>)^2
Cycle 9, Chi^2=   1.00211
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.07296*<F2>)^2
Cycle 10, Chi^2=   1.00182
Current error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.06619*<F2>)^2
Final Chi^2=   1.00182
Final error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.06619*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    113033-      3510            81         18412.87          11.84     100.00
      3492-      1436            81          2306.19           6.03     100.00
      1430-       568            81           974.47           3.27      51.85
       567-       222            81           369.32           1.62       2.47
       221-       101            81           154.35           0.90       0.00
       100-        35            81            63.22           0.45       0.00
        34-       -17            81            15.07           0.10       0.00
       -18-       -62            81           -37.95          -0.26       0.00
       -63-      -121            81           -90.21          -0.53       0.00
      -122-      -387            86          -204.74          -0.91       0.00
------------------------------------------------------------------------------------
    113033-      -387           815          2181.53           2.23      25.28
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.44-      1.73            81          6389.62           4.24       41.98
      1.73-      1.38            81          2951.55           3.16       33.33
      1.36-      1.21            81          4775.69           3.41       32.10
      1.20-      1.09            81          3584.71           2.72       25.93
      1.08-      1.02            81          1791.60           2.42       27.16
      1.02-      0.96            81           440.82           1.35       16.05
      0.96-      0.91            81           715.50           1.53       20.99
      0.91-      0.87            81           499.74           1.34       24.69
      0.87-      0.84            81           430.46           1.19       17.28
      0.83-      0.80            86           348.76           1.00       13.95
------------------------------------------------------------------------------------
      9.44-      0.80           815          2181.53           2.23       25.28
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.44-      1.73            81          6389.62           4.24       41.98
      9.44-      1.38           162          4670.58           3.70       37.65
      9.44-      1.21           243          4705.62           3.61       35.80
      9.44-      1.09           324          4425.39           3.39       33.33
      9.44-      1.02           405          3898.63           3.19       32.10
      9.44-      0.96           486          3322.33           2.89       29.42
      9.44-      0.91           567          2949.93           2.69       28.22
      9.44-      0.87           648          2643.65           2.52       27.78
      9.44-      0.84           729          2397.74           2.38       26.61
      9.44-      0.80           815          2181.53           2.23       25.28
------------------------------------------------------------------------------------
      9.44-      0.80           815          2181.53           2.23       25.28
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:113033.383,used system gain:1.0)!

Without outlier rejection...
Rint      0.106; Rsigma      0.152:  data 815  -> merged 708
With outlier rejection (microED)...
Rint      0.098; Rsigma      0.152:  data 815  -> merged 708
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.572, 7.414, 18.926), (alpha, beta, gamma) = (90.000, 94.197, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801785, 9.437847


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

   range              data     theory  redun    '%'       total
  18.88 -    1.78       73      203     1.01    35.96       74
   1.78 -    1.40       75      203     1.11    36.95       83
   1.40 -    1.21       74      203     1.16    36.45       86
   1.21 -    1.09       65      203     1.23    32.02       80
   1.09 -    1.02       81      203     1.12    39.90       91
   1.02 -    0.95       68      203     1.18    33.50       80
   0.95 -    0.90       71      203     1.15    34.98       82
   0.90 -    0.87       73      203     1.15    35.96       84
   0.87 -    0.83       65      203     1.25    32.02       81
   0.83 -    0.80       64      210     1.19    30.48       76
 ---------------------------------------------------------------
  18.88 -    0.80      709     2037     1.15    34.81      817

Completeness
direct cell (a, b, c) = (6.572, 7.414, 18.926), (alpha, beta, gamma) = (90.000, 94.197, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801785, 9.437847


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

   range              data     theory  redun    '%'       total
  18.88 -    1.78       38      102     1.95    37.25       74
   1.78 -    1.40       38      102     2.18    37.25       83
   1.40 -    1.21       41      102     2.10    40.20       86
   1.21 -    1.09       34      102     2.35    33.33       80
   1.09 -    1.02       43      102     2.14    42.16       92
   1.02 -    0.95       35      102     2.26    34.31       79
   0.95 -    0.90       39      102     2.15    38.24       84
   0.90 -    0.87       38      102     2.21    37.25       84
   0.87 -    0.83       35      102     2.37    34.31       83
   0.83 -    0.80       33      103     2.18    32.04       72
 ---------------------------------------------------------------
  18.88 -    0.80      374     1021     2.18    36.63      817
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:43:05 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: 

   6.548319   7.458164  18.883648  89.8154  94.2727  89.7587 

     795 Reflections read from file exp_7303_auto.hkl

     314 Reflections used for space-group determination (up to diffraction limit of 1.08A); mean (I/sigma) =    8.30


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


N (total) =           0    162    140    154      0    228    208    219    314


N (int>3sigma) =      0     38     64     48      0     75     80     89    121


Mean intensity =    0.0   26.9   41.1   16.2    0.0   27.7   36.3   44.7   42.9


Mean int/sigma =    0.0    5.1    8.8    4.2    0.0    6.0    7.7    8.7    8.3

Lattice type: I chosen          Volume:       919.67

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.548    7.458   10.433  110.68  104.18   90.24 

Niggli form:     a.a =    42.880      b.b =    55.624      c.c =   108.838
                 b.c =   -27.482      a.c =   -16.731      a.b =    -0.206 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.389    MONOCLINIC I-lattice R(int) = 0.527 [   159] Vol =    919.7
Cell:    6.548   7.458  18.884   89.82   94.27   89.76    Volume:       919.67
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.670 [   139] Vol =    459.8
Cell:    6.548   7.458  10.433  110.68  104.18   90.24    Volume:       459.84
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    162    140    154      0    228    208    219    314


N (int>3sigma) =      0     38     64     48      0     75     80     89    121


Mean intensity =    0.0   26.9   41.1   16.2    0.0   27.7   36.3   44.7   42.9


Mean int/sigma =    0.0    5.1    8.8    4.2    0.0    6.0    7.7    8.7    8.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.824 [expected .968 centrosym and .736 non-centrosym]

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


 N        14    59     4
 N I>3s   10     3     2
 <I>    65.2   1.2  48.6
 <I/s>  14.2   0.3  13.5


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

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.061       28        6.548 7.458 18.884  89.82 94.27 89.76
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.061       28        20.443 7.458 6.548  89.76 112.90 89.91
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.061       28        18.884 7.458 20.443  89.91 161.37 90.18
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.527      131        6.548 7.458 18.884  89.82 94.27 89.76
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.527      131        20.443 7.458 6.548  89.76 112.90 89.91
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.527      159        18.884 7.458 20.443  89.91 161.37 90.18

 Ia		 m		 Monoclinic

  (1)  x, y, z                            (2)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=13.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7303_auto in Ia 
REM Ia (#9 in standard setting)
CELL 0.02510   6.548319   7.458164  18.883648  89.8154  94.2727  89.7587
ZERR   13.00   0.002401   0.004584   0.006980   0.0806   0.0314   0.0649
LATT -2
SYMM  x+1/2,-y, z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 13.00 13.00 13.00 13.00 13.00
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_7303\exp_7303_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5719 7.4137 18.9264 90.0000 94.1967 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 815,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 160
Resolution range: ( 9.415 - 0.800)
number of symmetry operations: 4
number of primitive operations: 2
space group: 9 I1a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PGm
symmetry 1  X,  Y,  Z

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_crystal.ini

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

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

Statistics vs intensity - point group symmetry: Im (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    113033-     3089       89       89        78       1.1       17047.78      11.45    0.042    0.042    0.059
      3089-     1323       87       87        70       1.2        2036.34       5.53    0.201    0.201    0.284
      1323-      485       83       83        70       1.2         833.54       2.94    0.229    0.229    0.324
       485-      202       77       77        70       1.1         317.02       1.36    0.686    0.686    1.054
       202-       98       76       76        70       1.1         143.52       0.86    0.601    0.601    0.849
        98-       33       80       80        70       1.1          59.00       0.42    0.747    0.747    1.641
        33-      -17       84       84        70       1.2          12.09       0.07    0.949    0.949    6.305
       -17-      -67       80       80        70       1.1         -38.90      -0.25    0.618    0.618    0.000
       -67-     -127       84       84        70       1.2         -95.10      -0.55    0.499    0.499    0.000
      -127-     -387       75       75        70       1.1        -208.07      -0.93    0.287    0.287    0.000
-----------------------------------------------------------------------------------------------------------------
    113033-     -387      815      815       708       1.2        2181.53       2.23    0.098    0.098    0.144
 

Statistics vs resolution - point group symmetry: Im (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.44- 1.78       72       72       72                1.0        7110.94      4.50     0.000    0.000    0.000    0.000
  1.78- 1.40       83       83       75                1.1        2453.13      3.03     0.034    0.034    0.049    0.998
  1.40- 1.21       85       85       73                1.2        5030.85      3.53     0.039    0.039    0.055    0.998
  1.21- 1.10       81       81       66                1.2        3544.48      2.65     0.071    0.071    0.102    0.995
  1.10- 1.02       90       90       80                1.1        1705.23      2.41     0.198    0.198    0.319    0.958
  1.02- 0.95       81       81       69                1.2         579.97      1.50     0.497    0.497    0.790    0.555
  0.95- 0.91       79       79       69                1.1         538.16      1.29     0.113    0.113    0.171    0.983
  0.91- 0.87       84       84       72                1.2         509.64      1.35     0.184    0.184    0.276    0.923
  0.87- 0.83       84       84       68                1.2         414.61      1.19     0.334    0.334    0.531    0.650
  0.83- 0.80       76       76       64                1.2         355.57      0.98     0.219    0.219    0.355    0.877
--------------------------------------------------------------------------------------------------------------------------
  9.44- 0.80      815      815      708                1.2        2181.53      2.23     0.098    0.098    0.144    0.992
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Im (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.44- 1.78       72      202       72    35.6        1.0        7110.94      4.50     0.000    0.000    0.000    0.000
  1.78- 1.40       83      202       75    37.1        1.1        2453.13      3.32     0.034    0.034    0.049    0.998
  1.40- 1.21       85      202       73    36.1        1.2        5030.85      4.11     0.039    0.039    0.055    0.998
  1.21- 1.10       81      202       66    32.7        1.2        3544.48      3.15     0.071    0.071    0.102    0.995
  1.10- 1.02       90      202       80    39.6        1.1        1705.23      2.53     0.198    0.198    0.319    0.958
  1.02- 0.95       81      202       69    34.2        1.2         579.97      1.72     0.497    0.497    0.790    0.555
  0.95- 0.91       79      202       69    34.2        1.1         538.16      1.50     0.113    0.113    0.171    0.983
  0.91- 0.87       84      202       72    35.6        1.2         509.64      1.58     0.184    0.184    0.276    0.923
  0.87- 0.83       84      202       68    33.7        1.2         414.61      1.41     0.334    0.334    0.531    0.650
  0.83- 0.80       76      206       64    31.1        1.2         355.57      1.14     0.219    0.219    0.355    0.877
--------------------------------------------------------------------------------------------------------------------------
  9.44- 0.80      815     2024      708    35.0        1.2        2181.53      2.49     0.098    0.098    0.144    0.992
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.44- 1.78       72      101       37    36.6        1.9        7110.94      7.50     0.635    0.635    0.904    0.272
  1.78- 1.40       81      101       37    36.6        2.2        2513.70      5.68     0.644    0.554    0.848    0.440
  1.40- 1.21       85      101       40    39.6        2.1        4902.97      6.82     0.670    0.542    0.844    0.474
  1.21- 1.10       81      101       35    34.7        2.3        3660.09      5.84     0.922    0.706    1.213    0.228
  1.10- 1.02       92      101       43    42.6        2.1        1684.53      4.29     0.738    0.708    1.054    0.268
  1.02- 0.95       81      101       36    35.6        2.2         579.97      2.90     0.909    0.791    1.311   -0.111
  0.95- 0.91       77      101       36    35.6        2.1         548.17      2.79     0.961    0.732    1.409    0.142
  0.91- 0.87       86      101       39    38.6        2.2         501.34      2.70     0.876    0.734    1.364   -0.080
  0.87- 0.83       84      101       35    34.7        2.4         414.61      2.27     0.882    0.769    1.389   -0.119
  0.83- 0.80       76      105       35    33.3        2.2         355.57      2.08     0.957    0.780    1.628   -0.141
--------------------------------------------------------------------------------------------------------------------------
  9.44- 0.80      815     1014      373    36.8        2.2        2181.53      4.27     0.737    0.643    0.999    0.343
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 815 reflections on 169 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1764 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1371 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 14:43:07 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
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_auto\olex2\temp\*.*)
AC6 unit cell: 6.54832 7.45816 18.88365 89.81538 94.27274 89.75874
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_7303\struct\olex2_exp_7303_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_auto\exp_7303_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"

Process information (Thu Sep 19 14:43:31 2024)
ID: 16048; threads 61; handles 1570; mem 759836.00 (6121844.00)kB; time: 3d 2h 47m 35s

MEMORY INFO: Memory PF:12541.0, Ph:7381.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1569, Memory: PF:742.0,peak PF: 969.8, WS: 362.0, 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 14:43:31 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.run
AUTO INFO: Clearing peak tables (hunting=1000000 peaks,xyz=1000000 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7303\exp_7303.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:43:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1919 peaks in the peak location table
1919 peak locations are merged to 449 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 449 unindexed peaks to the CrysAlis peak table (449 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:43:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
360 peak differences on 221 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726749812!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 23(sub) 24(all), aP(44, 0)    2.10    2.84   11.04  97.26  90.52 108.96 pr:     61.81, r:      61.81
UM TTTSOLUTION  2:   2 21(sub) 25(all), aP(44, 0)    4.31    6.02    6.65  98.53 103.02  91.64 pr:    165.97, r:     165.97
UM TTTSOLUTION  3:   3 24(sub) 24(all), aP(44, 0)    4.06    8.79   20.58  99.16  94.46  90.74 pr:    723.45, r:     723.45
UM TTTSOLUTION  4:   4 21(sub) 22(all), aP(31, 0)    5.07    5.17   13.59  89.52  87.73  87.47 pr:    355.77, r:     355.77
UM TTTSOLUTION  5:   5 25(sub) 21(all), mI(39, 2)   35.51    3.05   54.46  89.81 102.18  89.04 pr:   2882.22, r:    5764.43
UM TTTSOLUTION  6:   6 20(sub) 21(all), aP(44, 0)    2.91    5.68    6.94 101.76  94.07  96.47 pr:    111.23, r:     111.23
UM TTTSOLUTION  7:   7 20(sub) 20(all), aP(44, 0)    2.16    2.81    9.59  93.68  95.42 107.74 pr:     55.08, r:      55.08
Peak table: 360(sub) 360(all)
Best cell:    23 indexed, Niggli aP(44, 0):     2.10     2.84    11.04    97.26    90.52   108.96 prim:     61.81, red:      61.81
UM TTTSOLUTION  1:   8 21(sub) 25(all), aP(44, 0)    4.31    6.02    6.65  98.53 103.02  91.64 pr:    165.97, r:     165.97
UM TTTSOLUTION  2:   9 23(sub) 26(all), aP(44, 0)    2.87   27.87   29.30  99.96  91.74  92.12 pr:   2308.09, r:    2308.09
UM TTTSOLUTION  3:  10 27(sub) 26(all), aP(44, 0)    3.05   17.01   38.63  97.47  90.49  91.09 pr:   1984.51, r:    1984.51
UM TTTSOLUTION  4:  11 24(sub) 24(all), aP(44, 0)    4.06    8.79   20.58  99.16  94.46  90.74 pr:    723.45, r:     723.45
UM TTTSOLUTION  5:  12 24(sub) 23(all), mC(30, 2)    2.86   21.76    2.20  90.64 109.85  89.46 pr:     64.24, r:     128.47
UM TTTSOLUTION  6:  13 22(sub) 22(all), mP(35, 1)   23.21    2.80   49.24  89.64  93.31  90.54 pr:   3198.13, r:    3198.13
UM TTTSOLUTION  7:  14 20(sub) 22(all), aP(31, 0)    2.53    3.04    4.76  83.26  74.73  81.94 pr:     34.90, r:      34.90
Peak table: 360(sub) 360(all)
Best cell:    21 indexed, Niggli aP(44, 0):     4.31     6.02     6.65    98.53   103.02    91.64 prim:    165.97, red:     165.97
UM TTTSOLUTION  1:  15 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  16 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  17 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTTSOLUTION  1:  18 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  19 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  20 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTTSOLUTION  1:  21 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  22 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  23 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTTSOLUTION  1:  24 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  25 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  26 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  28 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  29 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTTSOLUTION  1:  30 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  31 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  32 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  34 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  35 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTTSOLUTION  1:  36 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  37 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  38 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  40 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  41 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
UM TTTSOLUTION  1:  42 38(sub) 45(all), aP(31, 0)   12.87   14.98   29.31  79.68  83.14  75.07 pr:   5355.38, r:    5355.38
UM TTTSOLUTION  2:  43 30(sub) 28(all), aP(31, 0)    7.38    8.03   25.33  87.02  88.08  77.80 pr:   1466.03, r:    1466.03
UM TTTSOLUTION  3:  44 28(sub) 26(all), mP(34, 1)    7.48   32.09    7.76  89.56 103.01  90.67 pr:   1815.58, r:    1815.58
Peak table: 360(sub) 360(all)
Best cell:    38 indexed, Niggli aP(31, 0):    12.87    14.98    29.31    79.68    83.14    75.07 prim:   5355.38, red:    5355.38
Make subset: 0.00002
Make T-vectors: 0.07798
Make unit cell: 0.13796
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 360 (total:360,skipped:0) (11.11%)
   UB - matrix:
      -0.000784    0.001407    0.000394   (  0.000001    0.000002    0.000000 )
      -0.000896    0.000850   -0.000723   (  0.000002    0.000005    0.000000 )
      -0.001638   -0.000614    0.000290   (  0.000001    0.000004    0.000000 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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:
      12.87(3) 15.01(5) 29.30(7)       
      79.9(2)  83.8(2)  75.3(3)  
      V = 5373(20) 
UB fit with 40 obs out of 360 (total:360,skipped:0) (11.11%)
   UB - matrix:
      -0.000787    0.001406    0.000391   (  0.000003    0.000006    0.000001 )
      -0.000894    0.000841   -0.000727   (  0.000003    0.000006    0.000001 )
      -0.001633   -0.000617    0.000282   (  0.000004    0.000007    0.000002 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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:
      12.87(3) 15.01(5) 29.30(7)       
      79.9(2)  83.8(2)  75.3(3)  
      V = 5373(20) 
UB fit with 45 obs out of 360 (total:360,skipped:0) (12.50%)
   UB - matrix:
      -0.000786    0.001406    0.000391   (  0.000004    0.000007    0.000001 )
      -0.000894    0.000840   -0.000726   (  0.000003    0.000006    0.000001 )
      -0.001629   -0.000628    0.000279   (  0.000005    0.000008    0.000002 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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:
      12.87(4) 14.96(5) 29.33(7)       
      79.9(2)  84.0(2)  75.6(3)  
      V = 5374(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 40 obs out of 360 (total:360,skipped:0) (11.11%)
   UB - matrix:
      -0.000787    0.001406    0.000391   (  0.000003    0.000006    0.000001 )
      -0.000894    0.000841   -0.000727   (  0.000003    0.000006    0.000001 )
      -0.001633   -0.000617    0.000282   (  0.000004    0.000007    0.000002 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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:
      12.87(3) 15.01(5) 29.30(7)       
      79.9(2)  83.8(2)  75.3(3)  
      V = 5373(20) 
   UB - matrix:
      -0.000786    0.001406    0.000391   (  0.000004    0.000007    0.000001 )
      -0.000894    0.000840   -0.000726   (  0.000003    0.000006    0.000001 )
      -0.001629   -0.000628    0.000279   (  0.000005    0.000008    0.000002 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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 )
UB fit with 46 obs out of 360 (total:360,skipped:0) (12.78%)
    unit cell:
      12.87(4) 14.96(5) 29.33(7)       
      79.9(2)  84.0(2)  75.6(3)  
      V = 5374(20) 
   UB - matrix:
      -0.000777    0.001380    0.000387   (  0.000003    0.000005    0.000001 )
      -0.000885    0.000830   -0.000732   (  0.000004    0.000006    0.000002 )
      -0.001592   -0.000686    0.000261   (  0.000004    0.000007    0.000002 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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 )
UB fit with 141 obs out of 449 (total:449,skipped:0) (31.40%)
    unit cell:
      12.99(4) 14.89(4) 29.41(7)       
      79.7(2)  85.6(2)  77.5(2)  
      V = 5463(20) 
   UB - matrix:
      -0.000765    0.001355    0.000378   (  0.000001    0.000002    0.000001 )
      -0.000873    0.000806   -0.000741   (  0.000002    0.000002    0.000001 )
      -0.001573   -0.000725    0.000248   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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 )
UB fit with 167 obs out of 449 (total:449,skipped:0) (37.19%)
    unit cell:
      13.068(14) 14.943(17) 29.42(3)       
      79.51(9)   86.98(8)   79.42(9) 
      V = 5552(10) 
   UB - matrix:
      -0.000764    0.001353    0.000378   (  0.000001    0.000001    0.000001 )
      -0.000869    0.000801   -0.000742   (  0.000001    0.000002    0.000001 )
      -0.001569   -0.000729    0.000247   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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 )
UB fit with 166 obs out of 449 (total:449,skipped:0) (36.97%)
    unit cell:
      13.090(10) 14.950(12) 29.39(2)       
      79.57(6)   87.10(6)   79.67(7) 
      V = 5563(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:43:32 2024)
*******************************************************************************************************

Bravais lattice type: P
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1919 peak locations are merged to 449 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 449 unindexed peaks to the CrysAlis peak table (449 with profile info)

   UB - matrix:
      -0.000765    0.001355    0.000378   (  0.000001    0.000001    0.000000 )
      -0.000869    0.000800   -0.000742   (  0.000001    0.000002    0.000001 )
      -0.001569   -0.000729    0.000247   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    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 )
UB fit with 167 obs out of 449 (total:449,skipped:0) (37.19%)
    unit cell:
      13.088(10) 14.943(11) 29.37(2)       
      79.60(6)   87.09(6)   79.65(6) 
      V = 5557(7) 
AUTO INFO: Finished at Thu Sep 19 14:43:32 2024
UB fit with 191 obs out of 449 (total:449,skipped:0) (42.54%)
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000001    0.000001    0.000000 )
       0.001328    0.001033   -0.001144   (  0.000001    0.000002    0.000001 )
       0.003499    0.000369    0.000611   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(4)  7.500(10) 18.926(13)       
      89.78(8)  94.02(6)   89.68(9)   
      V = 927(2) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 14:43:33 2024)
ID: 16048; threads 61; handles 1570; mem 760952.00 (6121844.00)kB; time: 3d 2h 47m 37s

MEMORY INFO: Memory PF:12544.0, Ph:7394.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1569, Memory: PF:743.1,peak PF: 969.8, WS: 363.4, 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:12546.0, Ph:7395.0, V:5980.0;  
MEMORY INFO: Process info - Handles: 1569, Memory: PF:744.9,peak PF: 969.8, WS: 365.2, 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 14:43:33 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto
Data reduction with automatic settings
   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000001    0.000001    0.000000 )
       0.001328    0.001033   -0.001144   (  0.000001    0.000002    0.000001 )
       0.003499    0.000369    0.000611   (  0.000001    0.000002    0.000001 )
      6.55471 (    0.00234 )     7.49482 (    0.00301 )    18.91118 (    0.00782 )
     89.82039 (    0.03373 )    94.08135 (    0.03163 )    89.80228 (    0.03256 )
  V =       926.67
Selected cell (from UM rr/UM ttt/UM f):
31     6.5547     7.4948    18.9112    89.8204    94.0814    89.8023         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.55471 7.49482 18.91118 89.82039 94.08135 89.80228
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 14:43:33 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000856   -0.003164   -0.000297   (  0.000001    0.000001    0.000000 )
       0.001328    0.001033   -0.001144   (  0.000001    0.000002    0.000001 )
       0.003499    0.000369    0.000611   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(2)  7.495(3) 18.911(8)       
      89.82(3)  94.08(3)  89.80(3)  
      V = 926.7(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_256.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_256.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_256.rpb
PROFFITPEAK info: 1791 peaks in the peak location table
UB fit with 190 obs out of 474 (total:474,skipped:0) (40.08%)
   UB - matrix:
       0.000852   -0.003165   -0.000299   (  0.000002    0.000005    0.000001 )
       0.001335    0.001036   -0.001143   (  0.000002    0.000004    0.000001 )
       0.003502    0.000352    0.000611   (  0.000003    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.547(5)  7.496(10) 18.925(14)       
      89.73(8)  94.03(7)   89.66(10)  
      V = 926(2) 
********************** 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: 474
#indexed refl 193, indexation with best UB: 40.7173%

Lattice: 6.5457 7.4962 18.9254 89.692 94.032 89.690 926.294
Rotation: -15.502 65.681 -57.536

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 191 obs out of 474 (total:474,skipped:0) (40.30%)
   UB - matrix:
       0.000851   -0.003166   -0.000299   (  0.000002    0.000005    0.000001 )
       0.001335    0.001037   -0.001143   (  0.000002    0.000004    0.000001 )
       0.003502    0.000351    0.000611   (  0.000003    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.546(5)  7.493(9) 18.925(14)       
      89.70(8)  94.03(7)  89.67(9)   
      V = 926(2) 
OTKP changes: 142 1 1 1 
OTKP changes: 142 1 1 1 
OTKP changes: 142 1 1 1 
OTKP changes: 142 1 1 1 
OTKP changes: 142 1 1 1 
OTKP changes: 141 1 1 1 
   UB - matrix:
       0.000851   -0.003165   -0.000299   (  0.000002    0.000005    0.000001 )
       0.001336    0.001038   -0.001142   (  0.000002    0.000004    0.000001 )
       0.003506    0.000349    0.000613   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 190 obs out of 474 (total:474,skipped:0) (40.08%)
    unit cell:
       6.542(5)  7.495(10) 18.913(14)       
      89.69(8)  94.15(6)   89.65(9)   
      V = 925(2) 
UB fit with 190 obs out of 474 (total:474,skipped:0) (40.08%)
   UB - matrix:
       0.000851   -0.003165   -0.000299   (  0.000002    0.000005    0.000001 )
       0.001336    0.001038   -0.001142   (  0.000002    0.000004    0.000001 )
       0.003506    0.000349    0.000613   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.542(5)  7.495(10) 18.913(14)       
      89.69(8)  94.15(6)   89.65(9)   
      V = 925(2) 
OTKP changes: 141 1 1 1 
OTKP changes: 141 1 1 1 
OTKP changes: 141 1 1 1 
OTKP changes: 141 1 1 1 
OTKP changes: 141 1 1 1 
OTKP changes: 141 1 1 1 
   UB - matrix:
       0.000851   -0.003165   -0.000299   (  0.000002    0.000005    0.000001 )
       0.001336    0.001038   -0.001142   (  0.000002    0.000004    0.000001 )
       0.003506    0.000349    0.000614   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 190 obs out of 474 (total:474,skipped:0) (40.08%)
    unit cell:
       6.542(5)  7.495(10) 18.912(14)       
      89.69(8)  94.15(6)   89.65(9)   
      V = 925(2) 
474 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakhunt_1"
Run 1 Omega scan: (-30.000 - 46.250,305 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 3613 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 190 obs out of 474 (total:474,skipped:0) (40.08%)
    unit cell:
       6.542(5)  7.495(10) 18.912(14)       
      89.69(8)  94.15(6)   89.65(9)   
      V = 925(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 189 obs out of 474 (total:474,skipped:0) (39.87%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 14:43:39 2024)
41 of 247 peaks identified as outliers and rejected
206 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
206 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
206 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  9.70- 2.77  |        21    |    0.039 ( 0.006)   |    0.038 ( 0.013)   |    1.129 ( 0.509)   |
  2.77- 1.99  |        21    |    0.040 ( 0.008)   |    0.038 ( 0.006)   |    1.226 ( 0.538)   |
  1.96- 1.64  |        21    |    0.042 ( 0.009)   |    0.040 ( 0.009)   |    0.952 ( 0.347)   |
  1.63- 1.45  |        21    |    0.044 ( 0.018)   |    0.042 ( 0.013)   |    0.914 ( 0.361)   |
  1.44- 1.30  |        21    |    0.042 ( 0.011)   |    0.034 ( 0.006)   |    1.211 ( 0.443)   |
  1.29- 1.21  |        21    |    0.036 ( 0.009)   |    0.035 ( 0.011)   |    1.081 ( 0.539)   |
  1.20- 1.11  |        21    |    0.044 ( 0.012)   |    0.036 ( 0.008)   |    1.102 ( 0.307)   |
  1.10- 1.04  |        21    |    0.043 ( 0.012)   |    0.036 ( 0.008)   |    1.243 ( 0.486)   |
  1.03- 0.93  |        21    |    0.044 ( 0.009)   |    0.034 ( 0.010)   |    1.031 ( 0.458)   |
  0.92- 0.80  |        17    |    0.053 ( 0.013)   |    0.042 ( 0.015)   |    1.009 ( 0.422)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  9.70- 0.80  |       206    |    0.043 ( 0.012)   |    0.037 ( 0.011)   |    1.091 ( 0.461)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
Maximum peak integral for reflections I/sig<=      8 - raw:       310 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     12896 lp-corr:        72
Maximum peak integral for reflections I/sig<=  10000 - raw:     12896 lp-corr:        72
PROFFITPEAK - Finished at Thu Sep 19 14:43:40 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 14:43:41 2024)
ID: 16048; threads 58; handles 1557; mem 759132.00 (6117956.00)kB; time: 3d 2h 47m 45s

MEMORY INFO: Memory PF:12527.0, Ph:7383.0, V:5974.0;  
MEMORY INFO: Process info - Handles: 1556, Memory: PF:741.3,peak PF: 969.8, WS: 361.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:180.2 (#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!
 
