
Process information (Thu Sep 19 14:54:33 2024)
ID: 16048; threads 62; handles 1568; mem 762776.00 (6136388.00)kB; time: 3d 2h 58m 38s

MEMORY INFO: Memory PF:14246.0, Ph:10415.0, V:5992.0;  
MEMORY INFO: Process info - Handles: 1567, Memory: PF:744.9,peak PF: 969.8, WS: 358.7, 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!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 14:54:33 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 14:54:35 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: 5 peaks in the peak location table
5 peak locations are merged to 4 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 4 unindexed peaks to the CrysAlis peak table (4 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:36 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:37 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: 18 peaks in the peak location table
18 peak locations are merged to 8 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 8 unindexed peaks to the CrysAlis peak table (8 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:37 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 analyse stage: PEAK HUNTING (Thu Sep 19 14:54:37 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: 26 peaks in the peak location table
26 peak locations are merged to 9 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 9 unindexed peaks to the CrysAlis peak table (9 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:37 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 analyse stage: PEAK HUNTING (Thu Sep 19 14:54:37 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: 40 peaks in the peak location table
40 peak locations are merged to 11 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 11 unindexed peaks to the CrysAlis peak table (11 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:37 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 analyse stage: PEAK HUNTING (Thu Sep 19 14:54:38 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: 44 peaks in the peak location table
44 peak locations are merged to 12 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 12 unindexed peaks to the CrysAlis peak table (12 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:38 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 analyse stage: PEAK HUNTING (Thu Sep 19 14:54:38 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: 52 peaks in the peak location table
52 peak locations are merged to 15 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 15 unindexed peaks to the CrysAlis peak table (15 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:39 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 analyse stage: PEAK HUNTING (Thu Sep 19 14:54:39 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: 68 peaks in the peak location table
68 peak locations are merged to 20 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 20 unindexed peaks to the CrysAlis peak table (20 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:39 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...
26 peak differences on 11 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750479!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 268(sub) 20(all), aP(31, 0)   60.20   70.75   75.27  73.16  77.63  81.73 pr: 298566.56, r:  298566.56
UM TTTSOLUTION  2:   2 191(sub) 16(all), aP(31, 0)   61.85   76.13   82.94  65.35  73.33  76.34 pr: 336979.05, r:  336979.05
UM TTTSOLUTION  3:   3 217(sub) 14(all), aP(31, 0)   28.49   42.39   60.19  79.14  88.55  77.90 pr:  69802.73, r:   69802.73
UM TTTSOLUTION  4:   4 223(sub) 14(all), aP(31, 0)   43.23   62.38   70.26  70.11  83.10  85.52 pr: 176740.35, r:  176740.35
UM TTTSOLUTION  5:   5 192(sub) 14(all), aP(44, 0)   59.41   82.74   86.11 105.88 102.67  90.86 pr: 395935.39, r:  395935.39
UM TTTSOLUTION  6:   6 205(sub) 12(all), aP(44, 0)   39.58   54.10   55.04 103.46  97.95 101.70 pr: 110083.56, r:  110083.56
Peak table: 500(sub) 26(all)
Best cell:   268 indexed, Niggli aP(31, 0):    60.20    70.75    75.27    73.16    77.63    81.73 prim: 298566.56, red:  298566.56
UM TTTSOLUTION  1:   7 268(sub) 20(all), aP(31, 0)   60.20   70.75   75.27  73.16  77.63  81.73 pr: 298566.56, r:  298566.56
UM TTTSOLUTION  2:   8 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  3:   9 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  4:  10 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
UM TTTSOLUTION  5:  11 217(sub) 14(all), aP(31, 0)   28.49   42.39   60.19  79.14  88.55  77.90 pr:  69802.73, r:   69802.73
UM TTTSOLUTION  6:  12 225(sub) 14(all), aP(44, 0)   39.73   43.05   87.12  92.12  98.02  93.21 pr: 147181.00, r:  147181.00
UM TTTSOLUTION  7:  13 223(sub) 14(all), aP(31, 0)   43.23   62.38   70.26  70.11  83.10  85.52 pr: 176740.35, r:  176740.35
Peak table: 500(sub) 26(all)
Best cell:   268 indexed, Niggli aP(31, 0):    60.20    70.75    75.27    73.16    77.63    81.73 prim: 298566.56, red:  298566.56
UM TTTSOLUTION  1:  14 268(sub) 20(all), aP(31, 0)   60.20   70.75   75.27  73.16  77.63  81.73 pr: 298566.56, r:  298566.56
UM TTTSOLUTION  2:  15 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  3:  16 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  4:  17 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
UM TTTSOLUTION  5:  18 213(sub) 14(all), aP(31, 0)   23.02   27.31   43.49  78.26  88.20  66.51 pr:  24506.83, r:   24506.83
UM TTTSOLUTION  6:  19 240(sub) 14(all), aP(31, 0)   27.85   34.73   43.47  85.28  79.97  77.45 pr:  40363.30, r:   40363.30
UM TTTSOLUTION  7:  20 217(sub) 14(all), aP(31, 0)   28.49   42.39   60.19  79.14  88.55  77.90 pr:  69802.73, r:   69802.73
Peak table: 500(sub) 26(all)
Best cell:   268 indexed, Niggli aP(31, 0):    60.20    70.75    75.27    73.16    77.63    81.73 prim: 298566.56, red:  298566.56
UM TTTSOLUTION  1:  21 268(sub) 20(all), aP(31, 0)   60.20   70.75   75.27  73.16  77.63  81.73 pr: 298566.56, r:  298566.56
UM TTTSOLUTION  2:  22 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  3:  23 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  4:  24 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
UM TTTSOLUTION  5:  25 213(sub) 14(all), aP(31, 0)   23.02   27.31   43.49  78.26  88.20  66.51 pr:  24506.83, r:   24506.83
UM TTTSOLUTION  6:  26 240(sub) 14(all), aP(31, 0)   27.85   34.73   43.47  85.28  79.97  77.45 pr:  40363.30, r:   40363.30
UM TTTSOLUTION  7:  27 217(sub) 14(all), aP(31, 0)   28.49   42.39   60.19  79.14  88.55  77.90 pr:  69802.73, r:   69802.73
Peak table: 500(sub) 26(all)
Best cell:   268 indexed, Niggli aP(31, 0):    60.20    70.75    75.27    73.16    77.63    81.73 prim: 298566.56, red:  298566.56
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  29 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  30 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  4:  31 230(sub) 18(all), aP(44, 0)   88.69   96.46  102.32 115.11 107.88  95.78 pr: 726760.25, r:  726760.25
UM TTTSOLUTION  5:  32 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
UM TTTSOLUTION  6:  33 213(sub) 14(all), aP(31, 0)   23.02   27.31   43.49  78.26  88.20  66.51 pr:  24506.83, r:   24506.83
UM TTTSOLUTION  7:  34 240(sub) 14(all), aP(31, 0)   27.85   34.73   43.47  85.28  79.97  77.45 pr:  40363.30, r:   40363.30
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTTSOLUTION  1:  35 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  36 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  37 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  4:  38 230(sub) 18(all), aP(44, 0)   88.69   96.46  102.32 115.11 107.88  95.78 pr: 726760.25, r:  726760.25
UM TTTSOLUTION  5:  39 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
UM TTTSOLUTION  6:  40 213(sub) 14(all), aP(31, 0)   23.02   27.31   43.49  78.26  88.20  66.51 pr:  24506.83, r:   24506.83
UM TTTSOLUTION  7:  41 240(sub) 14(all), aP(31, 0)   27.85   34.73   43.47  85.28  79.97  77.45 pr:  40363.30, r:   40363.30
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTTSOLUTION  1:  42 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  43 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  44 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  4:  45 230(sub) 18(all), aP(44, 0)   88.69   96.46  102.32 115.11 107.88  95.78 pr: 726760.25, r:  726760.25
UM TTTSOLUTION  5:  46 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
UM TTTSOLUTION  6:  47 213(sub) 14(all), aP(31, 0)   23.02   27.31   43.49  78.26  88.20  66.51 pr:  24506.83, r:   24506.83
UM TTTSOLUTION  7:  48 240(sub) 14(all), aP(31, 0)   27.85   34.73   43.47  85.28  79.97  77.45 pr:  40363.30, r:   40363.30
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTTSOLUTION  1:  49 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  50 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  51 289(sub) 18(all), aP(31, 0)   21.85   57.65   73.78  72.66  87.22  86.12 pr:  88493.14, r:   88493.14
UM TTTSOLUTION  4:  52 272(sub) 18(all), aP(44, 0)   67.25   80.28   92.25 108.24 101.64 109.23 pr: 420035.95, r:  420035.95
UM TTTSOLUTION  5:  53 230(sub) 18(all), aP(44, 0)   88.69   96.46  102.32 115.11 107.88  95.78 pr: 726760.25, r:  726760.25
UM TTTSOLUTION  6:  54 270(sub) 16(all), aP(31, 0)   20.28   21.74   74.21  87.45  86.74  80.61 pr:  32202.31, r:   32202.31
UM TTTSOLUTION  7:  55 227(sub) 16(all), aP(44, 0)   43.04   62.36   82.33  90.42  94.86  94.16 pr: 219567.68, r:  219567.68
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  57 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  58 248(sub) 18(all), aP(31, 0)   19.79   21.55   63.15  87.32  87.27  63.55 pr:  24074.20, r:   24074.20
UM TTTSOLUTION  4:  59 289(sub) 18(all), aP(31, 0)   21.85   57.65   73.78  72.66  87.22  86.12 pr:  88493.14, r:   88493.14
UM TTTSOLUTION  5:  60 271(sub) 18(all), aP(31, 0)   19.87   55.82   92.33  74.59  88.37  87.78 pr:  98648.45, r:   98648.45
UM TTTSOLUTION  6:  61 252(sub) 18(all), aP(44, 0)   19.89   77.05   82.64 115.30  91.89  91.11 pr: 114375.14, r:  114375.14
UM TTTSOLUTION  7:  62 270(sub) 18(all), aP(31, 0)   19.88   77.18   86.94  68.16  87.14  88.79 pr: 123649.45, r:  123649.45
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTTSOLUTION  1:  63 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  64 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  65 248(sub) 18(all), aP(31, 0)   19.79   21.55   63.15  87.32  87.27  63.55 pr:  24074.20, r:   24074.20
UM TTTSOLUTION  4:  66 289(sub) 18(all), aP(31, 0)   21.85   57.65   73.78  72.66  87.22  86.12 pr:  88493.14, r:   88493.14
UM TTTSOLUTION  5:  67 271(sub) 18(all), aP(31, 0)   19.87   55.82   92.33  74.59  88.37  87.78 pr:  98648.45, r:   98648.45
UM TTTSOLUTION  6:  68 252(sub) 18(all), aP(44, 0)   19.89   77.05   82.64 115.30  91.89  91.11 pr: 114375.14, r:  114375.14
UM TTTSOLUTION  7:  69 270(sub) 18(all), aP(31, 0)   19.88   77.18   86.94  68.16  87.14  88.79 pr: 123649.45, r:  123649.45
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  70 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  71 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  72 248(sub) 18(all), aP(31, 0)   19.79   21.55   63.15  87.32  87.27  63.55 pr:  24074.20, r:   24074.20
UM TTTSOLUTION  4:  73 289(sub) 18(all), aP(31, 0)   21.85   57.65   73.78  72.66  87.22  86.12 pr:  88493.14, r:   88493.14
UM TTTSOLUTION  5:  74 271(sub) 18(all), aP(31, 0)   19.87   55.82   92.33  74.59  88.37  87.78 pr:  98648.45, r:   98648.45
UM TTTSOLUTION  6:  75 252(sub) 18(all), aP(44, 0)   19.89   77.05   82.64 115.30  91.89  91.11 pr: 114375.14, r:  114375.14
UM TTTSOLUTION  7:  76 270(sub) 18(all), aP(31, 0)   19.88   77.18   86.94  68.16  87.14  88.79 pr: 123649.45, r:  123649.45
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
UM TTTSOLUTION  1:  77 281(sub) 20(all), aP(31, 0)   67.27   92.27   95.76  61.40  79.99  78.25 pr: 508944.34, r:  508944.34
UM TTTSOLUTION  2:  78 252(sub) 18(all), mI(41, 2)   44.45   86.03  161.68  89.12  93.34  89.02 pr: 308509.08, r:  617018.15
UM TTTSOLUTION  3:  79 248(sub) 18(all), aP(31, 0)   19.79   21.55   63.15  87.32  87.27  63.55 pr:  24074.20, r:   24074.20
UM TTTSOLUTION  4:  80 289(sub) 18(all), aP(31, 0)   21.85   57.65   73.78  72.66  87.22  86.12 pr:  88493.14, r:   88493.14
UM TTTSOLUTION  5:  81 271(sub) 18(all), aP(31, 0)   19.87   55.82   92.33  74.59  88.37  87.78 pr:  98648.45, r:   98648.45
UM TTTSOLUTION  6:  82 252(sub) 18(all), aP(44, 0)   19.89   77.05   82.64 115.30  91.89  91.11 pr: 114375.14, r:  114375.14
UM TTTSOLUTION  7:  83 270(sub) 18(all), aP(31, 0)   19.88   77.18   86.94  68.16  87.14  88.79 pr: 123649.45, r:  123649.45
Peak table: 500(sub) 26(all)
Best cell:   281 indexed, Niggli aP(31, 0):    67.27    92.27    95.76    61.40    79.99    78.25 prim: 508944.34, red:  508944.34
Make subset: 0.00034
Make T-vectors: 0.03743
Make unit cell: 0.25262
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 26 (total:26,skipped:0) (76.92%)
   UB - matrix:
      -0.000235   -0.000204    0.000190   (  0.000002    0.000005    0.000001 )
      -0.000181    0.000209    0.000093   (  0.000002    0.000004    0.000001 )
      -0.000241    0.000112   -0.000213   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      67.3(2) 92.3(5) 95.8(2)       
      61.4(4) 80.0(3) 78.2(4) 
      V = 509239(3000) 
UB fit with 20 obs out of 26 (total:26,skipped:0) (76.92%)
   UB - matrix:
      -0.000235   -0.000204    0.000189   (  0.000000    0.000003    0.000000 )
      -0.000181    0.000209    0.000093   (  0.000000    0.000001    0.000000 )
      -0.000241    0.000112   -0.000213   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      67.3(2) 92.3(5) 95.8(2)       
      61.4(4) 80.0(3) 78.2(4) 
      V = 509239(3000) 
UB fit with 20 obs out of 26 (total:26,skipped:0) (76.92%)
   UB - matrix:
      -0.000235   -0.000204    0.000189   (  0.000000    0.000003    0.000000 )
      -0.000181    0.000209    0.000093   (  0.000000    0.000001    0.000000 )
      -0.000241    0.000112   -0.000213   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      67.3(2) 92.3(5) 95.8(2)       
      61.4(4) 80.0(3) 78.2(4) 
      V = 509239(3000) 
Primitive unit cell refinement
UB fit with 20 obs out of 26 (total:26,skipped:0) (76.92%)
   UB - matrix:
      -0.000235   -0.000204    0.000189   (  0.000000    0.000003    0.000000 )
      -0.000181    0.000209    0.000093   (  0.000000    0.000001    0.000000 )
      -0.000241    0.000112   -0.000213   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      67.3(2) 92.3(5) 95.8(2)       
      61.4(4) 80.0(3) 78.2(4) 
      V = 509239(3000) 
   UB - matrix:
      -0.000235   -0.000204    0.000189   (  0.000000    0.000003    0.000000 )
      -0.000181    0.000209    0.000093   (  0.000000    0.000001    0.000000 )
      -0.000241    0.000112   -0.000213   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 26 (total:26,skipped:0) (76.92%)
    unit cell:
      67.3(2) 92.3(5) 95.8(2)       
      61.4(4) 80.0(3) 78.2(4) 
      V = 509239(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 1726750480!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 94(sub) 9(all), aP(44, 0)    6.89    9.69    9.95 108.10  94.28 102.14 pr:    610.66, r:     610.66
UM TTTSOLUTION  2:   2 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  3:   3 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  4:   4 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  5:   5 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
UM TTTSOLUTION  6:   6 83(sub) 6(all), aP(31, 0)   25.83   30.34   48.42  86.14  87.04  74.46 pr:  36459.55, r:   36459.55
UM TTTSOLUTION  7:   7 82(sub) 6(all), aP(44, 0)   25.50   30.47   57.50  93.75  92.87 104.65 pr:  43023.49, r:   43023.49
Peak table: 500(sub) 20(all)
Best cell:    94 indexed, Niggli aP(44, 0):     6.89     9.69     9.95   108.10    94.28   102.14 prim:    610.66, red:     610.66
UM TTTSOLUTION  1:   8 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:   9 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  3:  10 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  4:  11 83(sub) 7(all), aP(31, 0)   26.15   29.96   31.08  87.77  77.62  87.42 pr:  23744.84, r:   23744.84
UM TTTSOLUTION  5:  12 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  6:  13 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
UM TTTSOLUTION  7:  14 83(sub) 6(all), aP(31, 0)   25.83   30.34   48.42  86.14  87.04  74.46 pr:  36459.55, r:   36459.55
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTTSOLUTION  1:  15 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  16 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  3:  17 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  4:  18 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  5:  19 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  6:  20 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
UM TTTSOLUTION  7:  21 100(sub) 6(all), aP(44, 0)   10.97   19.08   30.35  97.46  93.03 103.32 pr:   6105.02, r:    6105.02
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTTSOLUTION  1:  22 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  23 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  3:  24 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  4:  25 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  5:  26 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  6:  27 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
UM TTTSOLUTION  7:  28 100(sub) 6(all), aP(44, 0)   10.97   19.08   30.35  97.46  93.03 103.32 pr:   6105.02, r:    6105.02
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTTSOLUTION  1:  29 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  30 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  3:  31 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  4:  32 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  5:  33 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  6:  34 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
UM TTTSOLUTION  7:  35 100(sub) 6(all), aP(44, 0)   10.97   19.08   30.35  97.46  93.03 103.32 pr:   6105.02, r:    6105.02
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  37 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  3:  38 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  4:  39 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  5:  40 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  6:  41 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
UM TTTSOLUTION  7:  42 100(sub) 6(all), aP(44, 0)   10.97   19.08   30.35  97.46  93.03 103.32 pr:   6105.02, r:    6105.02
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTTSOLUTION  1:  43 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  44 91(sub) 9(all), aP(31, 0)   16.87   17.05   17.95  80.19  66.83  76.73 pr:   4602.56, r:    4602.56
UM TTTSOLUTION  3:  45 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  4:  46 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  5:  47 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  6:  48 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  7:  49 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  51 91(sub) 9(all), aP(31, 0)   16.87   17.05   17.95  80.19  66.83  76.73 pr:   4602.56, r:    4602.56
UM TTTSOLUTION  3:  52 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  4:  53 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  5:  54 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  6:  55 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  7:  56 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTTSOLUTION  1:  57 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  58 91(sub) 9(all), aP(31, 0)   16.87   17.05   17.95  80.19  66.83  76.73 pr:   4602.56, r:    4602.56
UM TTTSOLUTION  3:  59 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  4:  60 76(sub) 7(all), aP(31, 0)   13.04   22.84   29.37  71.73  81.09  78.47 pr:   8099.82, r:    8099.82
UM TTTSOLUTION  5:  61 81(sub) 7(all), aP(31, 0)   25.26   26.40   27.02  86.11  83.49  70.09 pr:  16825.49, r:   16825.49
UM TTTSOLUTION  6:  62 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  7:  63 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  65 91(sub) 9(all), aP(31, 0)   16.87   17.05   17.95  80.19  66.83  76.73 pr:   4602.56, r:    4602.56
UM TTTSOLUTION  3:  66 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  4:  67 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  5:  68 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
UM TTTSOLUTION  1:  69 97(sub) 9(all), aP(31, 0)    7.26   10.36   10.80  83.01  80.85  84.27 pr:    792.79, r:     792.79
UM TTTSOLUTION  2:  70 91(sub) 9(all), aP(31, 0)   16.87   17.05   17.95  80.19  66.83  76.73 pr:   4602.56, r:    4602.56
UM TTTSOLUTION  3:  71 105(sub) 8(all), mP(33, 1)   10.84   12.73   14.77  90.92 109.33  90.71 pr:   1922.93, r:    1922.93
UM TTTSOLUTION  4:  72 98(sub) 6(all), mI(37, 2)   25.43   19.95   45.19  89.25  96.73  90.04 pr:  11384.08, r:   22768.15
UM TTTSOLUTION  5:  73 92(sub) 6(all), aP(44, 0)    8.99   21.00   23.22 107.83  91.67  90.46 pr:   4170.40, r:    4170.40
Peak table: 500(sub) 20(all)
Best cell:    97 indexed, Niggli aP(31, 0):     7.26    10.36    10.80    83.01    80.85    84.27 prim:    792.79, red:     792.79
Make subset: 0.00041
Make T-vectors: 0.02470
Make unit cell: 0.17108
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
   UB - matrix:
      -0.002622    0.000186   -0.001289   (  0.000000    0.000003    0.000000 )
       0.001609    0.001709   -0.001525   (  0.000000    0.000001    0.000000 )
       0.001701   -0.001746   -0.001272   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000017   -0.000002   -0.000003   (  0.000003    0.000001    0.000001 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       6.5(4) 12.5(7) 10.9(8)       
      81(5)   73(6)   78(6)   
      V = 822(90) 
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
   UB - matrix:
      -0.002861    0.000110   -0.001182   (  0.000290    0.000141    0.000071 )
       0.001376    0.001599   -0.001457   (  0.000150    0.000073    0.000037 )
       0.002628   -0.001303   -0.001510   (  0.000444    0.000216    0.000109 )
   M - matrix:
       0.000017   -0.000002   -0.000003   (  0.000003    0.000001    0.000001 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       6.5(4) 12.5(7) 10.9(8)       
      81(5)   73(6)   78(6)   
      V = 822(90) 
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
   UB - matrix:
      -0.002861    0.000110   -0.001182   (  0.000290    0.000141    0.000071 )
       0.001376    0.001599   -0.001457   (  0.000150    0.000073    0.000037 )
       0.002628   -0.001303   -0.001510   (  0.000444    0.000216    0.000109 )
   M - matrix:
       0.000017   -0.000002   -0.000003   (  0.000003    0.000001    0.000001 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       6.5(4) 12.5(7) 10.9(8)       
      81(5)   73(6)   78(6)   
      V = 822(90) 
Primitive unit cell refinement
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
   UB - matrix:
      -0.002861    0.000110   -0.001182   (  0.000290    0.000141    0.000071 )
       0.001376    0.001599   -0.001457   (  0.000150    0.000073    0.000037 )
       0.002628   -0.001303   -0.001510   (  0.000444    0.000216    0.000109 )
   M - matrix:
       0.000017   -0.000002   -0.000003   (  0.000003    0.000001    0.000001 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000006   (  0.000001    0.000000    0.000000 )
    unit cell:
       6.5(4) 12.5(7) 10.9(8)       
      81(5)   73(6)   78(6)   
      V = 822(90) 
   UB - matrix:
       0.002861    0.001182   -0.000110   (  0.000290    0.000071    0.000141 )
      -0.001376    0.001457   -0.001599   (  0.000150    0.000037    0.000073 )
      -0.002628    0.001510    0.001303   (  0.000444    0.000109    0.000216 )
   M - matrix:
       0.000017   -0.000003   -0.000002   (  0.000003    0.000001    0.000001 )
      -0.000003    0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002   -0.000000    0.000004   (  0.000001    0.000000    0.000001 )
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
    unit cell:
       6.5(4) 10.9(8) 12.5(7)       
      81(5)   78(6)   73(6)   
      V = 822(90) 
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 14:54:40 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: 78 peaks in the peak location table
78 peak locations are merged to 22 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 22 unindexed peaks to the CrysAlis peak table (22 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:40 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...
22 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 1726750480!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 149(sub) 10(all), aP(31, 0)   32.85   43.59   46.21  64.94  82.49  84.12 pr:  59347.51, r:   59347.51
UM TTTSOLUTION  2:   2 140(sub) 8(all), mC(30, 2)   33.75   81.95   26.00  89.42  97.32  89.73 pr:  35657.94, r:   71315.87
UM TTTSOLUTION  3:   3 152(sub) 8(all), aP(31, 0)   15.18   17.97   37.68  84.40  81.82  81.98 pr:  10044.71, r:   10044.71
UM TTTSOLUTION  4:   4 142(sub) 8(all), aP(31, 0)   20.29   25.42   52.47  79.74  81.40  69.81 pr:  24876.71, r:   24876.71
UM TTTSOLUTION  5:   5 150(sub) 8(all), aP(44, 0)   20.86   30.60   48.35  94.62  99.11 108.98 pr:  28525.50, r:   28525.50
UM TTTSOLUTION  6:   6 142(sub) 8(all), aP(44, 0)   25.63   41.45   45.15 115.10  90.37 104.44 pr:  41711.64, r:   41711.64
UM TTTSOLUTION  7:   7 131(sub) 8(all), aP(31, 0)   31.95   39.66   44.92  68.35  84.98  67.08 pr:  48618.58, r:   48618.58
Peak table: 500(sub) 22(all)
Best cell:   149 indexed, Niggli aP(31, 0):    32.85    43.59    46.21    64.94    82.49    84.12 prim:  59347.51, red:   59347.51
UM TTTSOLUTION  1:   8 166(sub) 14(all), aP(31, 0)   27.34   42.05   44.65  80.19  88.29  85.75 pr:  50420.55, r:   50420.55
UM TTTSOLUTION  2:   9 203(sub) 14(all), aP(31, 0)   27.70   65.46   69.01  77.78  82.40  85.49 pr: 121030.21, r:  121030.21
UM TTTSOLUTION  3:  10 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  4:  11 211(sub) 12(all), aP(31, 0)   26.41   48.25   70.81  71.47  85.67  80.99 pr:  84453.10, r:   84453.10
UM TTTSOLUTION  5:  12 165(sub) 12(all), aP(31, 0)   36.86   51.07   54.62  78.86  72.19  84.12 pr:  95959.03, r:   95959.03
UM TTTSOLUTION  6:  13 211(sub) 12(all), aP(44, 0)   50.94   51.16   70.83 105.16 100.51  91.44 pr: 174679.07, r:  174679.07
UM TTTSOLUTION  7:  14 180(sub) 10(all), aP(31, 0)   11.10   12.71   40.24  83.54  82.84  67.47 pr:   5191.71, r:    5191.71
Peak table: 500(sub) 22(all)
Best cell:   166 indexed, Niggli aP(31, 0):    27.34    42.05    44.65    80.19    88.29    85.75 prim:  50420.55, red:   50420.55
UM TTTSOLUTION  1:  15 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  2:  16 184(sub) 12(all), aP(44, 0)   32.95   40.15   44.67  91.50 100.07 108.67 pr:  54912.35, r:   54912.35
UM TTTSOLUTION  3:  17 178(sub) 12(all), aP(44, 0)   20.55   55.40   56.60 105.90  96.09  93.54 pr:  61352.59, r:   61352.59
UM TTTSOLUTION  4:  18 211(sub) 12(all), aP(31, 0)   26.41   48.25   70.81  71.47  85.67  80.99 pr:  84453.10, r:   84453.10
UM TTTSOLUTION  5:  19 165(sub) 12(all), aP(31, 0)   36.86   51.07   54.62  78.86  72.19  84.12 pr:  95959.03, r:   95959.03
UM TTTSOLUTION  6:  20 211(sub) 12(all), aP(44, 0)   50.94   51.16   70.83 105.16 100.51  91.44 pr: 174679.07, r:  174679.07
UM TTTSOLUTION  7:  21 196(sub) 10(all), mC(14, 2)   52.18   87.25   58.54  90.09 102.16  89.86 pr: 130276.48, r:  260552.95
Peak table: 500(sub) 22(all)
Best cell:   192 indexed, Niggli aP(44, 0):    51.00    55.55    65.24    96.36    97.00    96.71 prim: 180745.19, red:  180745.19
UM TTTSOLUTION  1:  22 175(sub) 14(all), aP(44, 0)   30.64   37.51   45.02  91.08 102.50 108.39 pr:  47707.37, r:   47707.37
UM TTTSOLUTION  2:  23 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  3:  24 190(sub) 12(all), aP(31, 0)   16.69   20.11   36.81  80.63  82.90  89.96 pr:  12093.47, r:   12093.47
UM TTTSOLUTION  4:  25 183(sub) 12(all), aP(31, 0)   20.01   40.59   42.12  74.41  80.60  83.45 pr:  32430.33, r:   32430.33
UM TTTSOLUTION  5:  26 194(sub) 12(all), aP(44, 0)   20.48   41.73   46.87 109.00  98.88  96.43 pr:  36857.09, r:   36857.09
UM TTTSOLUTION  6:  27 184(sub) 12(all), aP(44, 0)   32.95   40.15   44.67  91.50 100.07 108.67 pr:  54912.35, r:   54912.35
UM TTTSOLUTION  7:  28 178(sub) 12(all), aP(44, 0)   20.55   55.40   56.60 105.90  96.09  93.54 pr:  61352.59, r:   61352.59
Peak table: 500(sub) 22(all)
Best cell:   175 indexed, Niggli aP(44, 0):    30.64    37.51    45.02    91.08   102.50   108.39 prim:  47707.37, red:   47707.37
UM TTTSOLUTION  1:  29 205(sub) 16(all), aP(31, 0)   36.36   37.49   44.93  83.36  86.08  84.20 pr:  60431.76, r:   60431.76
UM TTTSOLUTION  2:  30 193(sub) 14(all), aP(31, 0)   40.54   43.71   70.91  78.46  86.11  78.31 pr: 120519.80, r:  120519.80
UM TTTSOLUTION  3:  31 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  4:  32 190(sub) 12(all), aP(31, 0)   16.69   20.11   36.81  80.63  82.90  89.96 pr:  12093.47, r:   12093.47
UM TTTSOLUTION  5:  33 195(sub) 12(all), aP(44, 0)   16.02   33.74   45.09  93.33  92.64  94.08 pr:  24235.64, r:   24235.64
UM TTTSOLUTION  6:  34 183(sub) 12(all), aP(31, 0)   20.01   40.59   42.12  74.41  80.60  83.45 pr:  32430.33, r:   32430.33
UM TTTSOLUTION  7:  35 194(sub) 12(all), aP(44, 0)   20.48   41.73   46.87 109.00  98.88  96.43 pr:  36857.09, r:   36857.09
Peak table: 500(sub) 22(all)
Best cell:   205 indexed, Niggli aP(31, 0):    36.36    37.49    44.93    83.36    86.08    84.20 prim:  60431.76, red:   60431.76
UM TTTSOLUTION  1:  36 205(sub) 16(all), aP(31, 0)   36.36   37.49   44.93  83.36  86.08  84.20 pr:  60431.76, r:   60431.76
UM TTTSOLUTION  2:  37 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  3:  38 193(sub) 14(all), aP(31, 0)   40.54   43.71   70.91  78.46  86.11  78.31 pr: 120519.80, r:  120519.80
UM TTTSOLUTION  4:  39 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  5:  40 195(sub) 12(all), aP(44, 0)   16.02   33.74   45.09  93.33  92.64  94.08 pr:  24235.64, r:   24235.64
UM TTTSOLUTION  6:  41 183(sub) 12(all), aP(31, 0)   20.01   40.59   42.12  74.41  80.60  83.45 pr:  32430.33, r:   32430.33
UM TTTSOLUTION  7:  42 194(sub) 12(all), aP(44, 0)   20.48   41.73   46.87 109.00  98.88  96.43 pr:  36857.09, r:   36857.09
Peak table: 500(sub) 22(all)
Best cell:   205 indexed, Niggli aP(31, 0):    36.36    37.49    44.93    83.36    86.08    84.20 prim:  60431.76, red:   60431.76
UM TTTSOLUTION  1:  43 205(sub) 16(all), aP(31, 0)   36.36   37.49   44.93  83.36  86.08  84.20 pr:  60431.76, r:   60431.76
UM TTTSOLUTION  2:  44 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  3:  45 193(sub) 14(all), aP(31, 0)   40.54   43.71   70.91  78.46  86.11  78.31 pr: 120519.80, r:  120519.80
UM TTTSOLUTION  4:  46 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  5:  47 195(sub) 12(all), aP(44, 0)   16.02   33.74   45.09  93.33  92.64  94.08 pr:  24235.64, r:   24235.64
UM TTTSOLUTION  6:  48 183(sub) 12(all), aP(31, 0)   20.01   40.59   42.12  74.41  80.60  83.45 pr:  32430.33, r:   32430.33
UM TTTSOLUTION  7:  49 194(sub) 12(all), aP(44, 0)   20.48   41.73   46.87 109.00  98.88  96.43 pr:  36857.09, r:   36857.09
Peak table: 500(sub) 22(all)
Best cell:   205 indexed, Niggli aP(31, 0):    36.36    37.49    44.93    83.36    86.08    84.20 prim:  60431.76, red:   60431.76
UM TTTSOLUTION  1:  50 205(sub) 16(all), aP(31, 0)   36.36   37.49   44.93  83.36  86.08  84.20 pr:  60431.76, r:   60431.76
UM TTTSOLUTION  2:  51 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  3:  52 193(sub) 14(all), aP(31, 0)   40.54   43.71   70.91  78.46  86.11  78.31 pr: 120519.80, r:  120519.80
UM TTTSOLUTION  4:  53 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  5:  54 195(sub) 12(all), aP(44, 0)   16.02   33.74   45.09  93.33  92.64  94.08 pr:  24235.64, r:   24235.64
UM TTTSOLUTION  6:  55 183(sub) 12(all), aP(31, 0)   20.01   40.59   42.12  74.41  80.60  83.45 pr:  32430.33, r:   32430.33
UM TTTSOLUTION  7:  56 194(sub) 12(all), aP(44, 0)   20.48   41.73   46.87 109.00  98.88  96.43 pr:  36857.09, r:   36857.09
Peak table: 500(sub) 22(all)
Best cell:   205 indexed, Niggli aP(31, 0):    36.36    37.49    44.93    83.36    86.08    84.20 prim:  60431.76, red:   60431.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 205(sub) 16(all), aP(31, 0)   36.36   37.49   44.93  83.36  86.08  84.20 pr:  60431.76, r:   60431.76
UM TTTSOLUTION  2:  58 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  3:  59 209(sub) 14(all), aP(31, 0)   17.17   35.25   48.43  72.69  84.05  79.90 pr:  27508.88, r:   27508.88
UM TTTSOLUTION  4:  60 206(sub) 14(all), aP(31, 0)   44.29   47.89   50.82  80.12  71.42  73.68 pr:  97646.49, r:   97646.49
UM TTTSOLUTION  5:  61 193(sub) 14(all), aP(31, 0)   40.54   43.71   70.91  78.46  86.11  78.31 pr: 120519.80, r:  120519.80
UM TTTSOLUTION  6:  62 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
UM TTTSOLUTION  7:  63 207(sub) 12(all), aP(44, 0)   21.58   29.26   33.86 109.22 102.02 105.51 pr:  18397.12, r:   18397.12
Peak table: 500(sub) 22(all)
Best cell:   205 indexed, Niggli aP(31, 0):    36.36    37.49    44.93    83.36    86.08    84.20 prim:  60431.76, red:   60431.76
UM TTTSOLUTION  1:  64 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2:  65 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3:  66 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4:  67 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  5:  68 206(sub) 14(all), aP(31, 0)   44.29   47.89   50.82  80.12  71.42  73.68 pr:  97646.49, r:   97646.49
UM TTTSOLUTION  6:  69 193(sub) 14(all), aP(31, 0)   40.54   43.71   70.91  78.46  86.11  78.31 pr: 120519.80, r:  120519.80
UM TTTSOLUTION  7:  70 192(sub) 14(all), aP(44, 0)   51.00   55.55   65.24  96.36  97.00  96.71 pr: 180745.19, r:  180745.19
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTTSOLUTION  1:  71 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2:  72 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3:  73 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4:  74 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5:  75 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6:  76 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7:  77 206(sub) 14(all), aP(31, 0)   44.29   47.89   50.82  80.12  71.42  73.68 pr:  97646.49, r:   97646.49
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTTSOLUTION  1:  78 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2:  79 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3:  80 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4:  81 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5:  82 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6:  83 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7:  84 206(sub) 14(all), aP(31, 0)   44.29   47.89   50.82  80.12  71.42  73.68 pr:  97646.49, r:   97646.49
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTTSOLUTION  1:  85 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2:  86 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3:  87 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4:  88 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5:  89 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6:  90 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7:  91 206(sub) 14(all), aP(31, 0)   44.29   47.89   50.82  80.12  71.42  73.68 pr:  97646.49, r:   97646.49
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  92 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2:  93 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3:  94 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4:  95 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5:  96 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6:  97 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7:  98 231(sub) 14(all), aP(31, 0)   44.51   47.98   50.80  80.08  71.56  73.30 pr:  98167.91, r:   98167.91
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTTSOLUTION  1:  99 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2: 100 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3: 101 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4: 102 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5: 103 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6: 104 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7: 105 231(sub) 14(all), aP(31, 0)   44.51   47.98   50.80  80.08  71.56  73.30 pr:  98167.91, r:   98167.91
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 106 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2: 107 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3: 108 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4: 109 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5: 110 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6: 111 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7: 112 231(sub) 14(all), aP(31, 0)   44.51   47.98   50.80  80.08  71.56  73.30 pr:  98167.91, r:   98167.91
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
UM TTTSOLUTION  1: 113 221(sub) 14(all), aP(31, 0)   19.32   26.84   31.41  86.84  76.89  80.26 pr:  15638.47, r:   15638.47
UM TTTSOLUTION  2: 114 226(sub) 14(all), mC(29, 2)   18.83   42.20   72.96  90.44  92.33  89.69 pr:  28965.31, r:   57930.63
UM TTTSOLUTION  3: 115 260(sub) 14(all), aP(31, 0)   17.41   34.88   40.66  73.00  78.27  80.24 pr:  22963.04, r:   22963.04
UM TTTSOLUTION  4: 116 218(sub) 14(all), aP(44, 0)   38.72   39.18   40.21  95.91 117.82 111.04 pr:  47574.36, r:   47574.36
UM TTTSOLUTION  5: 117 204(sub) 14(all), aP(44, 0)   23.14   37.90   67.45  99.00  90.58 105.34 pr:  56255.09, r:   56255.09
UM TTTSOLUTION  6: 118 241(sub) 14(all), aP(31, 0)   36.37   39.75   49.87  80.82  69.91  69.78 pr:  63485.39, r:   63485.39
UM TTTSOLUTION  7: 119 231(sub) 14(all), aP(31, 0)   44.51   47.98   50.80  80.08  71.56  73.30 pr:  98167.91, r:   98167.91
Peak table: 500(sub) 22(all)
Best cell:   221 indexed, Niggli aP(31, 0):    19.32    26.84    31.41    86.84    76.89    80.26 prim:  15638.47, red:   15638.47
Make subset: 0.00035
Make T-vectors: 0.04853
Make unit cell: 0.36496
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 22 (total:22,skipped:0) (63.64%)
   UB - matrix:
      -0.000118    0.000408   -0.000724   (  0.000290    0.000071    0.000141 )
      -0.000903   -0.000550   -0.000057   (  0.000150    0.000037    0.000073 )
      -0.000999    0.000656    0.000382   (  0.000444    0.000109    0.000216 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.2(6) 26.1(9) 31.7(5)       
      88(2)   80(2)   78(3)   
      V = 16162(700) 
UB fit with 14 obs out of 22 (total:22,skipped:0) (63.64%)
   UB - matrix:
      -0.000126    0.000400   -0.000720   (  0.000014    0.000013    0.000007 )
      -0.000881   -0.000529   -0.000067   (  0.000014    0.000014    0.000007 )
      -0.000931    0.000724    0.000349   (  0.000058    0.000058    0.000029 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.2(6) 26.1(9) 31.7(5)       
      88(2)   80(2)   78(3)   
      V = 16162(700) 
UB fit with 14 obs out of 22 (total:22,skipped:0) (63.64%)
   UB - matrix:
      -0.000126    0.000400   -0.000720   (  0.000014    0.000013    0.000007 )
      -0.000881   -0.000529   -0.000067   (  0.000014    0.000014    0.000007 )
      -0.000931    0.000724    0.000349   (  0.000058    0.000058    0.000029 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.2(6) 26.1(9) 31.7(5)       
      88(2)   80(2)   78(3)   
      V = 16162(700) 
Primitive unit cell refinement
UB fit with 14 obs out of 22 (total:22,skipped:0) (63.64%)
   UB - matrix:
      -0.000126    0.000400   -0.000720   (  0.000014    0.000013    0.000007 )
      -0.000881   -0.000529   -0.000067   (  0.000014    0.000014    0.000007 )
      -0.000931    0.000724    0.000349   (  0.000058    0.000058    0.000029 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.2(6) 26.1(9) 31.7(5)       
      88(2)   80(2)   78(3)   
      V = 16162(700) 
   UB - matrix:
      -0.000126    0.000400   -0.000720   (  0.000014    0.000013    0.000007 )
      -0.000881   -0.000529   -0.000067   (  0.000014    0.000014    0.000007 )
      -0.000931    0.000724    0.000349   (  0.000058    0.000058    0.000029 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 22 (total:22,skipped:0) (63.64%)
    unit cell:
      20.2(6) 26.1(9) 31.7(5)       
      88(2)   80(2)   78(3)   
      V = 16162(700) 
   UB - matrix:
      -0.000058    0.000466   -0.000753   (  0.000158    0.000159    0.000081 )
      -0.000712   -0.000361   -0.000152   (  0.000079    0.000080    0.000041 )
      -0.000382    0.001270    0.000067   (  0.000175    0.000177    0.000090 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 22 (total:22,skipped:0) (50.00%)
    unit cell:
      32(4)  19(3)  34(4)        
      81(11) 100(12) 79(12) 
      V = 19190(3000) 
   UB - matrix:
      -0.000058    0.000466   -0.000753   (  0.000158    0.000159    0.000081 )
      -0.000712   -0.000361   -0.000152   (  0.000079    0.000080    0.000041 )
      -0.000382    0.001270    0.000067   (  0.000175    0.000177    0.000090 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 22 (total:22,skipped:0) (50.00%)
    unit cell:
      32(4)  19(3)  34(4)        
      81(11) 100(12) 79(12) 
      V = 19190(3000) 
   UB - matrix:
      -0.000058    0.000466   -0.000753   (  0.000158    0.000159    0.000081 )
      -0.000712   -0.000361   -0.000152   (  0.000079    0.000080    0.000041 )
      -0.000382    0.001270    0.000067   (  0.000175    0.000177    0.000090 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 22 (total:22,skipped:0) (50.00%)
    unit cell:
      32(4)  19(3)  34(4)        
      81(11) 100(12) 79(12) 
      V = 19190(3000) 
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 14:54:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:41 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: 90 peaks in the peak location table
90 peak locations are merged to 24 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 24 unindexed peaks to the CrysAlis peak table (24 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:41 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...
20 peak differences on 16 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750481!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  2:   2 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  3:   3 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  4:   4 208(sub) 10(all), aP(44, 0)   23.15   24.32   27.37 102.44  95.43 114.39 pr:  13406.59, r:   13406.59
UM TTTSOLUTION  5:   5 214(sub) 10(all), aP(44, 0)   29.02   33.92   61.52 103.07 100.63  93.25 pr:  57662.92, r:   57662.92
UM TTTSOLUTION  6:   6 213(sub) 10(all), aP(44, 0)   51.58   56.96   66.82 107.15 104.52 106.75 pr: 167097.72, r:  167097.72
Peak table: 500(sub) 20(all)
Best cell:   275 indexed, Niggli aP(31, 0):    40.85    46.10    56.98    80.75    75.92    80.19 prim: 101757.82, red:  101757.82
UM TTTSOLUTION  1:   7 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  2:   8 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  3:   9 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  4:  10 206(sub) 12(all), aP(31, 0)   23.18   44.92   83.60  84.24  84.81  79.72 pr:  85000.28, r:   85000.28
UM TTTSOLUTION  5:  11 194(sub) 10(all), mI(20, 2)   17.95   52.15   70.03  90.18  93.19  89.38 pr:  32729.68, r:   65459.37
UM TTTSOLUTION  6:  12 208(sub) 10(all), aP(44, 0)   23.15   24.32   27.37 102.44  95.43 114.39 pr:  13406.59, r:   13406.59
UM TTTSOLUTION  7:  13 214(sub) 10(all), aP(44, 0)   29.02   33.92   61.52 103.07 100.63  93.25 pr:  57662.92, r:   57662.92
Peak table: 500(sub) 20(all)
Best cell:   275 indexed, Niggli aP(31, 0):    40.85    46.10    56.98    80.75    75.92    80.19 prim: 101757.82, red:  101757.82
UM TTTSOLUTION  1:  14 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  15 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  16 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  17 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  18 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  19 206(sub) 12(all), aP(31, 0)   23.18   44.92   83.60  84.24  84.81  79.72 pr:  85000.28, r:   85000.28
UM TTTSOLUTION  7:  20 213(sub) 10(all), mC(14, 2)   24.93   39.42   28.42  90.01 102.72  89.32 pr:  13622.64, r:   27245.28
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTTSOLUTION  1:  21 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  22 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  23 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  24 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  25 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  26 235(sub) 12(all), aP(31, 0)   28.87   31.06   45.71  86.45  73.55  66.70 pr:  36046.91, r:   36046.91
UM TTTSOLUTION  7:  27 206(sub) 12(all), aP(31, 0)   23.18   44.92   83.60  84.24  84.81  79.72 pr:  85000.28, r:   85000.28
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTTSOLUTION  1:  28 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  29 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  30 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  31 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  32 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  33 205(sub) 12(all), aP(44, 0)   17.11   25.73   45.63  99.18  95.87 103.17 pr:  19104.35, r:   19104.35
UM TTTSOLUTION  7:  34 235(sub) 12(all), aP(31, 0)   28.87   31.06   45.71  86.45  73.55  66.70 pr:  36046.91, r:   36046.91
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTTSOLUTION  1:  35 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  36 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  37 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  38 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  39 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  40 205(sub) 12(all), aP(44, 0)   17.11   25.73   45.63  99.18  95.87 103.17 pr:  19104.35, r:   19104.35
UM TTTSOLUTION  7:  41 206(sub) 12(all), aP(31, 0)   26.42   26.60   45.73  80.74  84.57  71.75 pr:  30088.20, r:   30088.20
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  43 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  44 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  45 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  46 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  47 205(sub) 12(all), aP(44, 0)   17.11   25.73   45.63  99.18  95.87 103.17 pr:  19104.35, r:   19104.35
UM TTTSOLUTION  7:  48 206(sub) 12(all), aP(31, 0)   26.42   26.60   45.73  80.74  84.57  71.75 pr:  30088.20, r:   30088.20
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTTSOLUTION  1:  49 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  50 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  51 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  52 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  53 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  54 224(sub) 12(all), mP(34, 1)   29.26   48.35   44.64  89.98 100.95  90.85 pr:  61989.85, r:   61989.85
UM TTTSOLUTION  7:  55 205(sub) 12(all), aP(44, 0)   17.11   25.73   45.63  99.18  95.87 103.17 pr:  19104.35, r:   19104.35
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  57 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  58 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  59 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  60 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  61 224(sub) 12(all), mP(34, 1)   29.26   48.35   44.64  89.98 100.95  90.85 pr:  61989.85, r:   61989.85
UM TTTSOLUTION  7:  62 205(sub) 12(all), aP(44, 0)   17.11   25.73   45.63  99.18  95.87 103.17 pr:  19104.35, r:   19104.35
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTTSOLUTION  1:  63 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  64 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  65 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  66 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  67 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  68 224(sub) 12(all), mP(34, 1)   29.26   48.35   44.64  89.98 100.95  90.85 pr:  61989.85, r:   61989.85
UM TTTSOLUTION  7:  69 205(sub) 12(all), aP(44, 0)   17.11   25.73   45.63  99.18  95.87 103.17 pr:  19104.35, r:   19104.35
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  70 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  71 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  72 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  73 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  74 240(sub) 12(all), mC(28, 2)   16.52  161.77   17.30  90.74 115.16  89.73 pr:  20922.45, r:   41844.90
UM TTTSOLUTION  6:  75 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  7:  76 224(sub) 12(all), mP(34, 1)   29.26   48.35   44.64  89.98 100.95  90.85 pr:  61989.85, r:   61989.85
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
UM TTTSOLUTION  1:  77 249(sub) 14(all), aP(31, 0)   17.46   30.99   45.22  89.83  81.30  76.22 pr:  23478.90, r:   23478.90
UM TTTSOLUTION  2:  78 275(sub) 14(all), aP(31, 0)   40.85   46.10   56.98  80.75  75.92  80.19 pr: 101757.82, r:  101757.82
UM TTTSOLUTION  3:  79 262(sub) 14(all), aP(31, 0)   23.16   55.14   90.20  81.83  88.73  82.59 pr: 113047.62, r:  113047.62
UM TTTSOLUTION  4:  80 224(sub) 12(all), mC(27, 2)   32.57   13.61   45.36  90.86 102.85  89.08 pr:   9802.20, r:   19604.41
UM TTTSOLUTION  5:  81 194(sub) 12(all), mC(37, 2)  108.58   11.44   43.57  90.75 100.79  89.59 pr:  26577.53, r:   53155.07
UM TTTSOLUTION  6:  82 224(sub) 12(all), mP(34, 1)   29.26   48.35   44.64  89.98 100.95  90.85 pr:  61989.85, r:   61989.85
UM TTTSOLUTION  7:  83 248(sub) 12(all), aP(44, 0)   17.73   23.12   71.98  90.35  93.37  94.10 pr:  29387.48, r:   29387.48
Peak table: 500(sub) 20(all)
Best cell:   249 indexed, Niggli aP(31, 0):    17.46    30.99    45.22    89.83    81.30    76.22 prim:  23478.90, red:   23478.90
Make subset: 0.00036
Make T-vectors: 0.02605
Make unit cell: 0.29553
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 20 (total:20,skipped:0) (60.00%)
   UB - matrix:
      -0.000988   -0.000310    0.000345   (  0.000158    0.000159    0.000081 )
      -0.000457   -0.000289   -0.000444   (  0.000079    0.000080    0.000041 )
       0.001030   -0.000718    0.000007   (  0.000175    0.000177    0.000090 )
   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:
      18.2(8) 31(1) 48(3)       
      86(4)   70(5) 75(3) 
      V = 24527(1700) 
UB fit with 12 obs out of 20 (total:20,skipped:0) (60.00%)
   UB - matrix:
      -0.001001   -0.000300    0.000419   (  0.000008    0.000006    0.000041 )
      -0.000470   -0.000279   -0.000372   (  0.000007    0.000005    0.000035 )
       0.001039   -0.000726   -0.000045   (  0.000006    0.000005    0.000033 )
   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:
      18.2(8) 31(1) 48(3)       
      86(4)   70(5) 75(3) 
      V = 24527(1700) 
UB fit with 14 obs out of 20 (total:20,skipped:0) (70.00%)
   UB - matrix:
      -0.001003   -0.000298    0.000432   (  0.000008    0.000006    0.000045 )
      -0.000470   -0.000279   -0.000369   (  0.000006    0.000005    0.000032 )
       0.001036   -0.000724   -0.000029   (  0.000008    0.000006    0.000045 )
   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:
      18.3(9) 31(1) 47(2)       
      84(4)   69(5) 74(4) 
      V = 24352(1600) 
Primitive unit cell refinement
UB fit with 12 obs out of 20 (total:20,skipped:0) (60.00%)
   UB - matrix:
      -0.001001   -0.000300    0.000419   (  0.000008    0.000006    0.000041 )
      -0.000470   -0.000279   -0.000372   (  0.000007    0.000005    0.000035 )
       0.001039   -0.000726   -0.000045   (  0.000006    0.000005    0.000033 )
   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:
      18.2(8) 31(1) 48(3)       
      86(4)   70(5) 75(3) 
      V = 24527(1700) 
   UB - matrix:
       0.000571    0.000298    0.000432   (  0.000037    0.000006    0.000045 )
       0.000839    0.000279   -0.000369   (  0.000026    0.000005    0.000032 )
      -0.001007    0.000724   -0.000029   (  0.000037    0.000006    0.000045 )
   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 )
UB fit with 14 obs out of 20 (total:20,skipped:0) (70.00%)
    unit cell:
      18.3(8) 31(1) 44(2)       
      90(4)   88(4) 74(4) 
      V = 24352(1800) 
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 1726750481!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:   2 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTTSOLUTION  1:   3 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:   4 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTTSOLUTION  1:   5 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:   6 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTTSOLUTION  1:   7 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:   8 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:  10 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTTSOLUTION  1:  11 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:  12 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:  14 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTTSOLUTION  1:  15 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:  16 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:  18 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
UM TTTSOLUTION  1:  19 105(sub) 9(all), aP(31, 0)    5.91   25.23   30.54  65.90  85.09  85.26 pr:   4134.32, r:    4134.32
UM TTTSOLUTION  2:  20 78(sub) 9(all), aP(44, 0)   15.41   17.29   34.88  92.29  92.32  98.01 pr:   9182.26, r:    9182.26
Peak table: 500(sub) 24(all)
Best cell:   105 indexed, Niggli aP(31, 0):     5.91    25.23    30.54    65.90    85.09    85.26 prim:   4134.32, red:    4134.32
Make subset: 0.00044
Make T-vectors: 0.02649
Make unit cell: 0.11794
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 7 obs out of 24 (total:24,skipped:0) (29.17%)
   UB - matrix:
      -0.001214    0.000752   -0.000793   (  0.000037    0.000006    0.000045 )
       0.001307   -0.000682   -0.000393   (  0.000026    0.000005    0.000032 )
      -0.003880   -0.000402    0.000172   (  0.000037    0.000006    0.000045 )
   M - matrix:
       0.000029   -0.000007    0.000002   (  0.000010    0.000004    0.000001 )
      -0.000007    0.000006   -0.000002   (  0.000004    0.000003    0.000001 )
       0.000002   -0.000002    0.000001   (  0.000001    0.000001    0.000000 )
    unit cell:
       6(1)  16(3)  35(7)        
      51(20) 87(18) 61(20) 
      V = 2060(600) 
UB fit with 7 obs out of 24 (total:24,skipped:0) (29.17%)
   UB - matrix:
      -0.003654    0.002052   -0.000906   (  0.001108    0.000586    0.000051 )
       0.001965   -0.001022   -0.000363   (  0.000727    0.000384    0.000033 )
      -0.003462   -0.000630    0.000200   (  0.000716    0.000378    0.000033 )
   M - matrix:
       0.000029   -0.000007    0.000002   (  0.000010    0.000004    0.000001 )
      -0.000007    0.000006   -0.000002   (  0.000004    0.000003    0.000001 )
       0.000002   -0.000002    0.000001   (  0.000001    0.000001    0.000000 )
    unit cell:
       6(1)  16(3)  35(7)        
      51(20) 87(18) 61(20) 
      V = 2060(600) 
UB fit with 9 obs out of 24 (total:24,skipped:0) (37.50%)
   UB - matrix:
      -0.003654    0.002052   -0.000906   (  0.001108    0.000586    0.000051 )
       0.001965   -0.001022   -0.000363   (  0.000727    0.000384    0.000033 )
      -0.003462   -0.000630    0.000200   (  0.000716    0.000378    0.000033 )
   M - matrix:
       0.000053   -0.000015    0.000003   (  0.000014    0.000004    0.000001 )
      -0.000015    0.000007   -0.000002   (  0.000004    0.000002    0.000000 )
       0.000003   -0.000002    0.000001   (  0.000001    0.000000    0.000000 )
    unit cell:
       6(2)  23(6)  41(9)        
      42(30) 67(20) 40(40) 
      V = 2089(800) 
Primitive unit cell refinement
UB fit with 7 obs out of 24 (total:24,skipped:0) (29.17%)
   UB - matrix:
      -0.001214    0.000752   -0.000793   (  0.001108    0.000586    0.000051 )
       0.001307   -0.000682   -0.000393   (  0.000727    0.000384    0.000033 )
      -0.003880   -0.000402    0.000172   (  0.000716    0.000378    0.000033 )
   M - matrix:
       0.000029   -0.000007    0.000002   (  0.000010    0.000004    0.000001 )
      -0.000007    0.000006   -0.000002   (  0.000004    0.000003    0.000001 )
       0.000002   -0.000002    0.000001   (  0.000001    0.000001    0.000000 )
    unit cell:
       6(1)  16(3)  35(7)        
      51(20) 87(18) 61(20) 
      V = 2060(600) 
   UB - matrix:
      -0.003654    0.002052   -0.000906   (  0.001108    0.000586    0.000051 )
       0.001965   -0.001022   -0.000363   (  0.000727    0.000384    0.000033 )
      -0.003462   -0.000630    0.000200   (  0.000716    0.000378    0.000033 )
   M - matrix:
       0.000029   -0.000007    0.000002   (  0.000010    0.000004    0.000001 )
      -0.000007    0.000006   -0.000002   (  0.000004    0.000003    0.000001 )
       0.000002   -0.000002    0.000001   (  0.000001    0.000001    0.000000 )
UB fit with 9 obs out of 24 (total:24,skipped:0) (37.50%)
    unit cell:
       6(1)  16(3)  35(7)        
      51(20) 87(18) 61(20) 
      V = 2060(600) 
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 14:54:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:42 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: 104 peaks in the peak location table
104 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 14:54:42 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...
20 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 1726750482!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
UM TTTSOLUTION  2:   2 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  3:   3 164(sub) 12(all), aP(31, 0)   28.97   30.59   33.83  64.74  86.85  72.16 pr:  25711.68, r:   25711.68
UM TTTSOLUTION  4:   4 217(sub) 12(all), aP(31, 0)   15.21   27.25   81.04  82.81  85.25  75.25 pr:  32175.10, r:   32175.10
UM TTTSOLUTION  5:   5 221(sub) 12(all), aP(44, 0)   22.51   27.78   61.13  90.44  92.59 108.19 pr:  36271.81, r:   36271.81
UM TTTSOLUTION  6:   6 228(sub) 12(all), aP(31, 0)   34.49   38.22   75.02  85.09  78.44  86.39 pr:  96427.08, r:   96427.08
UM TTTSOLUTION  7:   7 213(sub) 12(all), aP(31, 0)   26.98   49.94   74.99  89.38  81.68  78.13 pr:  97806.65, r:   97806.65
Peak table: 500(sub) 20(all)
Best cell:   202 indexed, Niggli aP(44, 0):    21.55    22.29    43.47   103.74    91.74   106.39 prim:  19351.31, red:   19351.31
UM TTTSOLUTION  1:   8 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
UM TTTSOLUTION  2:   9 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  3:  10 164(sub) 12(all), aP(31, 0)   28.97   30.59   33.83  64.74  86.85  72.16 pr:  25711.68, r:   25711.68
UM TTTSOLUTION  4:  11 217(sub) 12(all), aP(31, 0)   15.21   27.25   81.04  82.81  85.25  75.25 pr:  32175.10, r:   32175.10
UM TTTSOLUTION  5:  12 221(sub) 12(all), aP(44, 0)   22.51   27.78   61.13  90.44  92.59 108.19 pr:  36271.81, r:   36271.81
UM TTTSOLUTION  6:  13 228(sub) 12(all), aP(31, 0)   34.49   38.22   75.02  85.09  78.44  86.39 pr:  96427.08, r:   96427.08
UM TTTSOLUTION  7:  14 213(sub) 12(all), aP(31, 0)   26.98   49.94   74.99  89.38  81.68  78.13 pr:  97806.65, r:   97806.65
Peak table: 500(sub) 20(all)
Best cell:   202 indexed, Niggli aP(44, 0):    21.55    22.29    43.47   103.74    91.74   106.39 prim:  19351.31, red:   19351.31
UM TTTSOLUTION  1:  15 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
UM TTTSOLUTION  2:  16 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  3:  17 217(sub) 12(all), aP(31, 0)   15.21   27.25   81.04  82.81  85.25  75.25 pr:  32175.10, r:   32175.10
UM TTTSOLUTION  4:  18 221(sub) 12(all), aP(44, 0)   22.51   27.78   61.13  90.44  92.59 108.19 pr:  36271.81, r:   36271.81
UM TTTSOLUTION  5:  19 247(sub) 12(all), aP(31, 0)   27.93   47.10   50.47  75.58  88.82  73.97 pr:  61716.35, r:   61716.35
UM TTTSOLUTION  6:  20 228(sub) 12(all), aP(31, 0)   34.49   38.22   75.02  85.09  78.44  86.39 pr:  96427.08, r:   96427.08
UM TTTSOLUTION  7:  21 213(sub) 12(all), aP(31, 0)   26.98   49.94   74.99  89.38  81.68  78.13 pr:  97806.65, r:   97806.65
Peak table: 500(sub) 20(all)
Best cell:   202 indexed, Niggli aP(44, 0):    21.55    22.29    43.47   103.74    91.74   106.39 prim:  19351.31, red:   19351.31
UM TTTSOLUTION  1:  22 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  23 192(sub) 14(all), aP(31, 0)   35.10   46.27   48.84  80.21  69.29  83.12 pr:  72957.25, r:   72957.25
UM TTTSOLUTION  3:  24 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  4:  25 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
UM TTTSOLUTION  5:  26 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  6:  27 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
UM TTTSOLUTION  7:  28 217(sub) 12(all), aP(31, 0)   15.21   27.25   81.04  82.81  85.25  75.25 pr:  32175.10, r:   32175.10
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTTSOLUTION  1:  29 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  30 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  3:  31 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  4:  32 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  5:  33 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
UM TTTSOLUTION  6:  34 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  7:  35 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTTSOLUTION  1:  36 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  37 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  3:  38 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  4:  39 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  5:  40 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
UM TTTSOLUTION  6:  41 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  7:  42 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTTSOLUTION  1:  43 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  44 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  3:  45 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  4:  46 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  5:  47 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
UM TTTSOLUTION  6:  48 215(sub) 12(all), mC(39, 2)   79.03   16.37   75.60  89.51  98.38  89.21 pr:  48361.43, r:   96722.87
UM TTTSOLUTION  7:  49 202(sub) 12(all), aP(44, 0)   21.55   22.29   43.47 103.74  91.74 106.39 pr:  19351.31, r:   19351.31
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  51 219(sub) 14(all), aP(31, 0)   35.05   44.97   48.89  79.37  69.42  85.04 pr:  70869.53, r:   70869.53
UM TTTSOLUTION  3:  52 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  4:  53 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  5:  54 258(sub) 14(all), aP(44, 0)   59.39   61.01   67.20 109.84 113.77  97.59 pr: 199132.97, r:  199132.97
UM TTTSOLUTION  6:  55 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  7:  56 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTTSOLUTION  1:  57 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  58 219(sub) 14(all), aP(31, 0)   35.05   44.97   48.89  79.37  69.42  85.04 pr:  70869.53, r:   70869.53
UM TTTSOLUTION  3:  59 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  4:  60 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  5:  61 258(sub) 14(all), aP(44, 0)   59.39   61.01   67.20 109.84 113.77  97.59 pr: 199132.97, r:  199132.97
UM TTTSOLUTION  6:  62 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  7:  63 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  65 219(sub) 14(all), aP(31, 0)   35.05   44.97   48.89  79.37  69.42  85.04 pr:  70869.53, r:   70869.53
UM TTTSOLUTION  3:  66 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  4:  67 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  5:  68 258(sub) 14(all), aP(44, 0)   59.39   61.01   67.20 109.84 113.77  97.59 pr: 199132.97, r:  199132.97
UM TTTSOLUTION  6:  69 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  7:  70 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTTSOLUTION  1:  71 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  72 219(sub) 14(all), aP(31, 0)   35.05   44.97   48.89  79.37  69.42  85.04 pr:  70869.53, r:   70869.53
UM TTTSOLUTION  3:  73 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  4:  74 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  5:  75 258(sub) 14(all), aP(44, 0)   59.39   61.01   67.20 109.84 113.77  97.59 pr: 199132.97, r:  199132.97
UM TTTSOLUTION  6:  76 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  7:  77 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  79 219(sub) 14(all), aP(31, 0)   35.05   44.97   48.89  79.37  69.42  85.04 pr:  70869.53, r:   70869.53
UM TTTSOLUTION  3:  80 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  4:  81 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  5:  82 258(sub) 14(all), aP(44, 0)   59.39   61.01   67.20 109.84 113.77  97.59 pr: 199132.97, r:  199132.97
UM TTTSOLUTION  6:  83 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  7:  84 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
UM TTTSOLUTION  1:  85 251(sub) 16(all), aP(44, 0)   45.60   61.04   69.48 116.02 100.28  93.40 pr: 168933.06, r:  168933.06
UM TTTSOLUTION  2:  86 219(sub) 14(all), aP(31, 0)   35.05   44.97   48.89  79.37  69.42  85.04 pr:  70869.53, r:   70869.53
UM TTTSOLUTION  3:  87 231(sub) 14(all), aP(44, 0)   27.84   47.44   65.82 106.26 100.47  98.43 pr:  80246.96, r:   80246.96
UM TTTSOLUTION  4:  88 247(sub) 14(all), aP(31, 0)   44.81   50.54   60.55  65.96  72.29  73.04 pr: 117066.44, r:  117066.44
UM TTTSOLUTION  5:  89 258(sub) 14(all), aP(44, 0)   59.39   61.01   67.20 109.84 113.77  97.59 pr: 199132.97, r:  199132.97
UM TTTSOLUTION  6:  90 257(sub) 14(all), aP(31, 0)   50.35   60.28   87.62  77.67  87.58  66.27 pr: 237553.42, r:  237553.42
UM TTTSOLUTION  7:  91 262(sub) 14(all), aP(31, 0)   61.04   69.51   87.40  84.12  79.97  63.96 pr: 327936.22, r:  327936.22
Peak table: 500(sub) 20(all)
Best cell:   251 indexed, Niggli aP(44, 0):    45.60    61.04    69.48   116.02   100.28    93.40 prim: 168933.06, red:  168933.06
Make subset: 0.00036
Make T-vectors: 0.03393
Make unit cell: 0.30411
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%)
   UB - matrix:
       0.000232   -0.000385   -0.000082   (  0.001108    0.000586    0.000051 )
      -0.000514   -0.000246   -0.000104   (  0.000727    0.000384    0.000033 )
      -0.000048   -0.000078   -0.000391   (  0.000716    0.000378    0.000033 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       47(2)    61.4(10) 69.6(3)       
      115.3(9) 101(1)    97(2)   
      V = 172453(7000) 
UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%)
   UB - matrix:
       0.000194   -0.000386   -0.000084   (  0.000014    0.000000    0.000001 )
      -0.000524   -0.000246   -0.000104   (  0.000027    0.000001    0.000002 )
      -0.000062   -0.000079   -0.000392   (  0.000010    0.000000    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       47(2)    61.4(10) 69.6(3)       
      115.3(9) 101(1)    97(2)   
      V = 172453(7000) 
UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%)
   UB - matrix:
       0.000194   -0.000386   -0.000084   (  0.000014    0.000000    0.000001 )
      -0.000524   -0.000246   -0.000104   (  0.000027    0.000001    0.000002 )
      -0.000062   -0.000079   -0.000392   (  0.000010    0.000000    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       47(2)    61.4(10) 69.6(3)       
      115.3(9) 101(1)    97(2)   
      V = 172453(7000) 
Primitive unit cell refinement
UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%)
   UB - matrix:
       0.000194   -0.000386   -0.000084   (  0.000014    0.000000    0.000001 )
      -0.000524   -0.000246   -0.000104   (  0.000027    0.000001    0.000002 )
      -0.000062   -0.000079   -0.000392   (  0.000010    0.000000    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       47(2)    61.4(10) 69.6(3)       
      115.3(9) 101(1)    97(2)   
      V = 172453(7000) 
   UB - matrix:
       0.000194   -0.000386   -0.000084   (  0.000014    0.000000    0.000001 )
      -0.000524   -0.000246   -0.000104   (  0.000027    0.000001    0.000002 )
      -0.000062   -0.000079   -0.000392   (  0.000010    0.000000    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%)
    unit cell:
       47(2)    61.4(10) 69.6(3)       
      115.3(9) 101(1)    97(2)   
      V = 172453(7000) 
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 1726750482!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
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)!
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)!
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)!
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)!
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)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 192(sub) 16(all), aP(44, 0)    6.96    8.71   10.48 106.52 104.66  99.57 pr:    569.82, r:     569.82
Peak table: 500(sub) 27(all)
Best cell:   192 indexed, Niggli aP(44, 0):     6.96     8.71    10.48   106.52   104.66    99.57 prim:    569.82, red:     569.82
UM TTTSOLUTION  1:   2 168(sub) 16(all), mC(17, 2)   10.45    9.79   10.61  89.65 117.32  89.72 pr:    481.79, r:     963.57
UM TTTSOLUTION  2:   3 192(sub) 16(all), aP(44, 0)    6.96    8.71   10.48 106.52 104.66  99.57 pr:    569.82, r:     569.82
UM TTTSOLUTION  3:   4 172(sub) 15(all), mI(20, 2)    7.30   19.01   21.37  90.31  94.26  89.57 pr:   1478.49, r:    2956.99
Peak table: 500(sub) 27(all)
Best cell:   168 indexed, Niggli mC(17, 2):    10.45     9.79    10.61    89.65   117.32    89.72 prim:    481.79, red:     963.57
UM TTTSOLUTION  1:   5 168(sub) 16(all), mC(17, 2)   10.45    9.79   10.61  89.65 117.32  89.72 pr:    481.79, r:     963.57
UM TTTSOLUTION  2:   6 192(sub) 16(all), aP(44, 0)    6.96    8.71   10.48 106.52 104.66  99.57 pr:    569.82, r:     569.82
UM TTTSOLUTION  3:   7 172(sub) 15(all), mI(20, 2)    7.30   19.01   21.37  90.31  94.26  89.57 pr:   1478.49, r:    2956.99
Peak table: 500(sub) 27(all)
Best cell:   168 indexed, Niggli mC(17, 2):    10.45     9.79    10.61    89.65   117.32    89.72 prim:    481.79, red:     963.57
UM TTTSOLUTION  1:   8 168(sub) 16(all), mC(17, 2)   10.45    9.79   10.61  89.65 117.32  89.72 pr:    481.79, r:     963.57
UM TTTSOLUTION  2:   9 192(sub) 16(all), aP(44, 0)    6.96    8.71   10.48 106.52 104.66  99.57 pr:    569.82, r:     569.82
UM TTTSOLUTION  3:  10 172(sub) 15(all), mI(20, 2)    7.30   19.01   21.37  90.31  94.26  89.57 pr:   1478.49, r:    2956.99
Peak table: 500(sub) 27(all)
Best cell:   168 indexed, Niggli mC(17, 2):    10.45     9.79    10.61    89.65   117.32    89.72 prim:    481.79, red:     963.57
UM TTTSOLUTION  1:  11 168(sub) 16(all), mC(17, 2)   10.45    9.79   10.61  89.65 117.32  89.72 pr:    481.79, r:     963.57
UM TTTSOLUTION  2:  12 192(sub) 16(all), aP(44, 0)    6.96    8.71   10.48 106.52 104.66  99.57 pr:    569.82, r:     569.82
UM TTTSOLUTION  3:  13 172(sub) 15(all), mI(20, 2)    7.30   19.01   21.37  90.31  94.26  89.57 pr:   1478.49, r:    2956.99
Peak table: 500(sub) 27(all)
Best cell:   168 indexed, Niggli mC(17, 2):    10.45     9.79    10.61    89.65   117.32    89.72 prim:    481.79, red:     963.57
Make subset: 0.00144
Make T-vectors: 0.12973
Make unit cell: 0.11518
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 27 (total:27,skipped:0) (59.26%)
   UB - matrix:
      -0.000007    0.003562    0.001208   (  0.000014    0.000000    0.000001 )
       0.003164    0.000120    0.002012   (  0.000027    0.000001    0.000002 )
       0.002087    0.001033   -0.001260   (  0.000010    0.000000    0.000001 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.9(2)   7.7(2) 10.8(3)       
      110(3)   109(3)   94(2)   
      V = 498(20) 
UB fit with 16 obs out of 27 (total:27,skipped:0) (59.26%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000135    0.000097    0.000054 )
       0.003176    0.000115    0.002013   (  0.000076    0.000054    0.000030 )
       0.002315    0.000859   -0.001176   (  0.000147    0.000105    0.000058 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.9(2)   7.7(2) 10.8(3)       
      110(3)   109(3)   94(2)   
      V = 498(20) 
UB fit with 16 obs out of 27 (total:27,skipped:0) (59.26%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000135    0.000097    0.000054 )
       0.003176    0.000115    0.002013   (  0.000076    0.000054    0.000030 )
       0.002315    0.000859   -0.001176   (  0.000147    0.000105    0.000058 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.9(2)   7.7(2) 10.8(3)       
      110(3)   109(3)   94(2)   
      V = 498(20) 
Primitive unit cell refinement
UB fit with 16 obs out of 27 (total:27,skipped:0) (59.26%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000135    0.000097    0.000054 )
       0.003176    0.000115    0.002013   (  0.000076    0.000054    0.000030 )
       0.002315    0.000859   -0.001176   (  0.000147    0.000105    0.000058 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.9(2)   7.7(2) 10.8(3)       
      110(3)   109(3)   94(2)   
      V = 498(20) 
   UB - matrix:
       0.001123   -0.002178    0.001268   (  0.000082    0.000150    0.000054 )
      -0.001163    0.001898    0.002013   (  0.000046    0.000084    0.000030 )
      -0.003491   -0.002035   -0.001176   (  0.000089    0.000163    0.000058 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 27 (total:27,skipped:0) (59.26%)
    unit cell:
        6.89(17)   7.7(3) 10.6(3)       
      109(3)     106(2)   94(3)   
      V = 498(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 14:54:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:43 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: 116 peaks in the peak location table
116 peak locations are merged to 31 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 31 unindexed peaks to the CrysAlis peak table (31 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:43 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...
26 peak differences on 21 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750483!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 149(sub) 14(all), aP(44, 0)   52.05   54.56   54.70 105.13 113.33  90.81 pr: 136491.55, r:  136491.55
UM TTTSOLUTION  2:   2 165(sub) 14(all), aP(31, 0)   51.91   58.19   65.87  88.25  70.67  67.45 pr: 172310.34, r:  172310.34
UM TTTSOLUTION  3:   3 154(sub) 14(all), aP(44, 0)   51.96   65.64  100.45  92.70  94.64 109.41 pr: 321034.18, r:  321034.18
UM TTTSOLUTION  4:   4 144(sub) 14(all), aP(31, 0)   61.19   69.24   89.20  85.76  88.06  83.22 pr: 374106.60, r:  374106.60
UM TTTSOLUTION  5:   5 122(sub) 12(all), aP(44, 0)   36.75   51.92   54.43 113.95 103.43  90.17 pr:  91780.92, r:   91780.92
UM TTTSOLUTION  6:   6 156(sub) 12(all), aP(44, 0)   52.16   66.54   74.16  92.44  98.41 110.01 pr: 238037.32, r:  238037.32
UM TTTSOLUTION  7:   7 127(sub) 10(all), mC(28, 2)   69.02  222.60   89.18  90.25  94.12  89.27 pr: 683200.00, r: 1366400.00
Peak table: 500(sub) 26(all)
Best cell:   149 indexed, Niggli aP(44, 0):    52.05    54.56    54.70   105.13   113.33    90.81 prim: 136491.55, red:  136491.55
UM TTTSOLUTION  1:   8 149(sub) 14(all), aP(44, 0)   52.05   54.56   54.70 105.13 113.33  90.81 pr: 136491.55, r:  136491.55
UM TTTSOLUTION  2:   9 165(sub) 14(all), aP(31, 0)   51.91   58.19   65.87  88.25  70.67  67.45 pr: 172310.34, r:  172310.34
UM TTTSOLUTION  3:  10 154(sub) 14(all), aP(44, 0)   51.96   65.64  100.45  92.70  94.64 109.41 pr: 321034.18, r:  321034.18
UM TTTSOLUTION  4:  11 144(sub) 14(all), aP(31, 0)   61.19   69.24   89.20  85.76  88.06  83.22 pr: 374106.60, r:  374106.60
UM TTTSOLUTION  5:  12 122(sub) 12(all), aP(44, 0)   36.75   51.92   54.43 113.95 103.43  90.17 pr:  91780.92, r:   91780.92
UM TTTSOLUTION  6:  13 150(sub) 12(all), aP(44, 0)   35.30   51.92   62.15 109.14  94.67 106.16 pr: 101461.56, r:  101461.56
UM TTTSOLUTION  7:  14 156(sub) 12(all), aP(44, 0)   52.16   66.54   74.16  92.44  98.41 110.01 pr: 238037.32, r:  238037.32
Peak table: 500(sub) 26(all)
Best cell:   149 indexed, Niggli aP(44, 0):    52.05    54.56    54.70   105.13   113.33    90.81 prim: 136491.55, red:  136491.55
UM TTTSOLUTION  1:  15 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  16 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  3:  17 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  4:  18 154(sub) 14(all), aP(44, 0)   51.96   65.64  100.45  92.70  94.64 109.41 pr: 321034.18, r:  321034.18
UM TTTSOLUTION  5:  19 144(sub) 14(all), aP(31, 0)   61.19   69.24   89.20  85.76  88.06  83.22 pr: 374106.60, r:  374106.60
UM TTTSOLUTION  6:  20 150(sub) 12(all), aP(44, 0)   35.30   51.92   62.15 109.14  94.67 106.16 pr: 101461.56, r:  101461.56
UM TTTSOLUTION  7:  21 165(sub) 10(all), aP(31, 0)   15.78   27.82   49.34  79.02  86.39  79.96 pr:  20925.54, r:   20925.54
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTTSOLUTION  1:  22 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  23 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  24 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  25 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  26 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  27 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  28 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTTSOLUTION  1:  29 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  30 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  31 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  32 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  33 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  34 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  35 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTTSOLUTION  1:  36 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  37 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  38 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  39 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  40 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  41 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  42 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  44 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  45 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  46 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  47 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  48 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  49 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTTSOLUTION  1:  50 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  51 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  52 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  53 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  54 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  55 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  56 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  58 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  59 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  60 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  61 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  62 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  63 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTTSOLUTION  1:  64 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  65 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  66 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  67 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  68 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  69 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  70 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  72 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  73 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  74 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  75 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  76 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  77 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
UM TTTSOLUTION  1:  78 200(sub) 16(all), aP(31, 0)   35.21   70.58   76.80  72.96  78.19  88.70 pr: 178492.55, r:  178492.55
UM TTTSOLUTION  2:  79 199(sub) 16(all), aP(44, 0)   70.42   76.11   87.35 104.35 101.25 113.61 pr: 392061.27, r:  392061.27
UM TTTSOLUTION  3:  80 203(sub) 16(all), aP(44, 0)   70.59   76.50   87.30 105.05 100.95 107.04 pr: 416815.75, r:  416815.75
UM TTTSOLUTION  4:  81 164(sub) 14(all), aP(31, 0)   35.66   51.91   77.07  79.05  77.27  78.06 pr: 134565.61, r:  134565.61
UM TTTSOLUTION  5:  82 184(sub) 14(all), aP(44, 0)   50.01   70.64   76.75 107.18 100.24  97.04 pr: 250460.10, r:  250460.10
UM TTTSOLUTION  6:  83 178(sub) 14(all), aP(44, 0)   51.91   77.06   79.56  99.65  99.51 100.99 pr: 301554.65, r:  301554.65
UM TTTSOLUTION  7:  84 196(sub) 14(all), aP(31, 0)   70.54   76.73  103.98  80.82  79.98  73.07 pr: 526611.76, r:  526611.76
Peak table: 500(sub) 26(all)
Best cell:   200 indexed, Niggli aP(31, 0):    35.21    70.58    76.80    72.96    78.19    88.70 prim: 178492.55, red:  178492.55
Make subset: 0.00035
Make T-vectors: 0.04099
Make unit cell: 0.23498
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 26 (total:26,skipped:0) (61.54%)
   UB - matrix:
       0.000359   -0.000108   -0.000271   (  0.000082    0.000150    0.000054 )
       0.000598   -0.000043    0.000136   (  0.000046    0.000084    0.000030 )
      -0.000213   -0.000354    0.000174   (  0.000089    0.000163    0.000058 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      35.4(5) 70.6(7) 76(1)          
      73(1)   78(1)   88.5(10) 
      V = 178202(4000) 
UB fit with 16 obs out of 26 (total:26,skipped:0) (61.54%)
   UB - matrix:
       0.000355   -0.000108   -0.000274   (  0.000009    0.000001    0.000007 )
       0.000596   -0.000043    0.000135   (  0.000008    0.000001    0.000006 )
      -0.000210   -0.000353    0.000176   (  0.000008    0.000001    0.000006 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      35.4(5) 70.6(7) 76(1)          
      73(1)   78(1)   88.5(10) 
      V = 178202(4000) 
UB fit with 16 obs out of 26 (total:26,skipped:0) (61.54%)
   UB - matrix:
       0.000355   -0.000108   -0.000274   (  0.000009    0.000001    0.000007 )
       0.000596   -0.000043    0.000135   (  0.000008    0.000001    0.000006 )
      -0.000210   -0.000353    0.000176   (  0.000008    0.000001    0.000006 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      35.4(5) 70.6(7) 76(1)          
      73(1)   78(1)   88.5(10) 
      V = 178202(4000) 
Primitive unit cell refinement
UB fit with 16 obs out of 26 (total:26,skipped:0) (61.54%)
   UB - matrix:
       0.000355   -0.000108   -0.000274   (  0.000009    0.000001    0.000007 )
       0.000596   -0.000043    0.000135   (  0.000008    0.000001    0.000006 )
      -0.000210   -0.000353    0.000176   (  0.000008    0.000001    0.000006 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      35.4(5) 70.6(7) 76(1)          
      73(1)   78(1)   88.5(10) 
      V = 178202(4000) 
   UB - matrix:
       0.000355   -0.000108   -0.000274   (  0.000009    0.000001    0.000007 )
       0.000596   -0.000043    0.000135   (  0.000008    0.000001    0.000006 )
      -0.000210   -0.000353    0.000176   (  0.000008    0.000001    0.000006 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 26 (total:26,skipped:0) (61.54%)
    unit cell:
      35.4(5) 70.6(7) 76(1)          
      73(1)   78(1)   88.5(10) 
      V = 178202(4000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750484!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 31(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 31(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00229
Make T-vectors: 0.18075
Make unit cell: 0.09211
   UB - matrix:
       0.000355   -0.000108   -0.000274   (  0.000009    0.000001    0.000007 )
       0.000596   -0.000043    0.000135   (  0.000008    0.000001    0.000006 )
      -0.000210   -0.000353    0.000176   (  0.000008    0.000001    0.000006 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 31 (total:31,skipped:0) (0.00%)
    unit cell:
      35.4(5) 70.6(7) 76(1)          
      73(1)   78(1)   88.5(10) 
      V = 178202(4000) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001123   -0.002178    0.001268   (  0.000082    0.000150    0.000054 )
      -0.001163    0.001898    0.002013   (  0.000046    0.000084    0.000030 )
      -0.003491   -0.002035   -0.001176   (  0.000089    0.000163    0.000058 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 31 (total:31,skipped:0) (51.61%)
    unit cell:
        6.89(17)   7.7(3) 10.6(3)       
      109(3)     106(2)   94(3)   
      V = 498(20) 
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 14:54:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:44 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: 154 peaks in the peak location table
154 peak locations are merged to 41 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 41 unindexed peaks to the CrysAlis peak table (41 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:44 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...
44 peak differences on 25 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750484!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   100 indexed, Niggli aP(31, 0):    60.81    64.29   104.66    85.62    75.71    63.95 prim: 356016.67, red:  356016.67
UM TTTSOLUTION  1:   2 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   100 indexed, Niggli aP(31, 0):    60.81    64.29   104.66    85.62    75.71    63.95 prim: 356016.67, red:  356016.67
UM TTTSOLUTION  1:   3 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   100 indexed, Niggli aP(31, 0):    60.81    64.29   104.66    85.62    75.71    63.95 prim: 356016.67, red:  356016.67
UM TTTSOLUTION  1:   4 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   100 indexed, Niggli aP(31, 0):    60.81    64.29   104.66    85.62    75.71    63.95 prim: 356016.67, red:  356016.67
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   100 indexed, Niggli aP(31, 0):    60.81    64.29   104.66    85.62    75.71    63.95 prim: 356016.67, red:  356016.67
UM TTTSOLUTION  1:   6 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   100 indexed, Niggli aP(31, 0):    60.81    64.29   104.66    85.62    75.71    63.95 prim: 356016.67, red:  356016.67
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 113(sub) 20(all), aP(44, 0)   38.48   50.70   55.09 104.91 105.83 108.06 pr:  91175.56, r:   91175.56
UM TTTSOLUTION  2:   8 100(sub) 16(all), aP(31, 0)   60.81   64.29  104.66  85.62  75.71  63.95 pr: 356016.67, r:  356016.67
Peak table: 500(sub) 44(all)
Best cell:   113 indexed, Niggli aP(44, 0):    38.48    50.70    55.09   104.91   105.83   108.06 prim:  91175.56, red:   91175.56
UM TTTSOLUTION  1:   9 155(sub) 26(all), aP(44, 0)   46.77   47.57   57.23  99.85 106.90 114.97 pr: 103914.31, r:  103914.31
UM TTTSOLUTION  2:  10 160(sub) 24(all), aP(31, 0)   46.58   53.59   80.99  89.66  87.17  66.36 pr: 184972.96, r:  184972.96
UM TTTSOLUTION  3:  11 113(sub) 20(all), aP(44, 0)   38.48   50.70   55.09 104.91 105.83 108.06 pr:  91175.56, r:   91175.56
Peak table: 500(sub) 44(all)
Best cell:   155 indexed, Niggli aP(44, 0):    46.77    47.57    57.23    99.85   106.90   114.97 prim: 103914.31, red:  103914.31
UM TTTSOLUTION  1:  12 155(sub) 26(all), aP(44, 0)   46.77   47.57   57.23  99.85 106.90 114.97 pr: 103914.31, r:  103914.31
UM TTTSOLUTION  2:  13 160(sub) 24(all), aP(31, 0)   46.58   53.59   80.99  89.66  87.17  66.36 pr: 184972.96, r:  184972.96
UM TTTSOLUTION  3:  14 113(sub) 20(all), aP(44, 0)   38.48   50.70   55.09 104.91 105.83 108.06 pr:  91175.56, r:   91175.56
Peak table: 500(sub) 44(all)
Best cell:   155 indexed, Niggli aP(44, 0):    46.77    47.57    57.23    99.85   106.90   114.97 prim: 103914.31, red:  103914.31
UM TTTSOLUTION  1:  15 155(sub) 26(all), aP(44, 0)   46.77   47.57   57.23  99.85 106.90 114.97 pr: 103914.31, r:  103914.31
UM TTTSOLUTION  2:  16 160(sub) 24(all), aP(31, 0)   46.58   53.59   80.99  89.66  87.17  66.36 pr: 184972.96, r:  184972.96
UM TTTSOLUTION  3:  17 113(sub) 20(all), aP(44, 0)   38.48   50.70   55.09 104.91 105.83 108.06 pr:  91175.56, r:   91175.56
Peak table: 500(sub) 44(all)
Best cell:   155 indexed, Niggli aP(44, 0):    46.77    47.57    57.23    99.85   106.90   114.97 prim: 103914.31, red:  103914.31
UM TTTSOLUTION  1:  18 155(sub) 26(all), aP(44, 0)   46.77   47.57   57.23  99.85 106.90 114.97 pr: 103914.31, r:  103914.31
UM TTTSOLUTION  2:  19 160(sub) 24(all), aP(31, 0)   46.58   53.59   80.99  89.66  87.17  66.36 pr: 184972.96, r:  184972.96
UM TTTSOLUTION  3:  20 113(sub) 20(all), aP(44, 0)   38.48   50.70   55.09 104.91 105.83 108.06 pr:  91175.56, r:   91175.56
Peak table: 500(sub) 44(all)
Best cell:   155 indexed, Niggli aP(44, 0):    46.77    47.57    57.23    99.85   106.90   114.97 prim: 103914.31, red:  103914.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 155(sub) 26(all), aP(44, 0)   46.77   47.57   57.23  99.85 106.90 114.97 pr: 103914.31, r:  103914.31
UM TTTSOLUTION  2:  22 148(sub) 24(all), aP(31, 0)   41.70   44.27   55.21  70.10  71.31  71.79 pr:  88372.78, r:   88372.78
UM TTTSOLUTION  3:  23 160(sub) 24(all), aP(31, 0)   46.58   53.59   80.99  89.66  87.17  66.36 pr: 184972.96, r:  184972.96
UM TTTSOLUTION  4:  24 151(sub) 20(all), aP(31, 0)   53.61   55.18   57.71  88.95  70.80  72.35 pr: 152984.35, r:  152984.35
UM TTTSOLUTION  5:  25 118(sub) 12(all), aP(31, 0)   11.09   16.78   30.81  74.66  84.83  82.42 pr:   5474.09, r:    5474.09
Peak table: 500(sub) 44(all)
Best cell:   155 indexed, Niggli aP(44, 0):    46.77    47.57    57.23    99.85   106.90   114.97 prim: 103914.31, red:  103914.31
UM TTTSOLUTION  1:  26 155(sub) 26(all), aP(44, 0)   46.77   47.57   57.23  99.85 106.90 114.97 pr: 103914.31, r:  103914.31
UM TTTSOLUTION  2:  27 148(sub) 24(all), aP(31, 0)   41.70   44.27   55.21  70.10  71.31  71.79 pr:  88372.78, r:   88372.78
UM TTTSOLUTION  3:  28 160(sub) 24(all), aP(31, 0)   46.58   53.59   80.99  89.66  87.17  66.36 pr: 184972.96, r:  184972.96
UM TTTSOLUTION  4:  29 151(sub) 20(all), aP(31, 0)   53.61   55.18   57.71  88.95  70.80  72.35 pr: 152984.35, r:  152984.35
UM TTTSOLUTION  5:  30 118(sub) 12(all), aP(31, 0)   11.09   16.78   30.81  74.66  84.83  82.42 pr:   5474.09, r:    5474.09
Peak table: 500(sub) 44(all)
Best cell:   155 indexed, Niggli aP(44, 0):    46.77    47.57    57.23    99.85   106.90   114.97 prim: 103914.31, red:  103914.31
Make subset: 0.00036
Make T-vectors: 0.05680
Make unit cell: 0.09019
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 44 (total:44,skipped:0) (59.09%)
   UB - matrix:
      -0.000605   -0.000163   -0.000048   (  0.000082    0.000150    0.000054 )
       0.000019    0.000439   -0.000194   (  0.000046    0.000084    0.000030 )
      -0.000232   -0.000404   -0.000444   (  0.000089    0.000163    0.000058 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       46.7(5)  47.3(3)  57.9(5)       
      100.1(7) 107.0(8) 115.4(9) 
      V = 103634(1300) 
UB fit with 26 obs out of 44 (total:44,skipped:0) (59.09%)
   UB - matrix:
      -0.000607   -0.000166   -0.000047   (  0.000006    0.000007    0.000002 )
       0.000019    0.000439   -0.000194   (  0.000002    0.000003    0.000001 )
      -0.000241   -0.000416   -0.000440   (  0.000006    0.000007    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       46.7(5)  47.3(3)  57.9(5)       
      100.1(7) 107.0(8) 115.4(9) 
      V = 103634(1300) 
UB fit with 26 obs out of 44 (total:44,skipped:0) (59.09%)
   UB - matrix:
      -0.000607   -0.000166   -0.000047   (  0.000006    0.000007    0.000002 )
       0.000019    0.000439   -0.000194   (  0.000002    0.000003    0.000001 )
      -0.000241   -0.000416   -0.000440   (  0.000006    0.000007    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       46.7(5)  47.3(3)  57.9(5)       
      100.1(7) 107.0(8) 115.4(9) 
      V = 103634(1300) 
Primitive unit cell refinement
UB fit with 26 obs out of 44 (total:44,skipped:0) (59.09%)
   UB - matrix:
      -0.000607   -0.000166   -0.000047   (  0.000006    0.000007    0.000002 )
       0.000019    0.000439   -0.000194   (  0.000002    0.000003    0.000001 )
      -0.000241   -0.000416   -0.000440   (  0.000006    0.000007    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       46.7(5)  47.3(3)  57.9(5)       
      100.1(7) 107.0(8) 115.4(9) 
      V = 103634(1300) 
   No constraint
   UB - matrix:
      -0.000197   -0.000363   -0.000244   (  0.000000    0.000007    0.000002 )
      -0.000113    0.000326   -0.000307   (  0.000000    0.000003    0.000001 )
       0.000308   -0.000108   -0.000133   (  0.000000    0.000008    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000197   -0.000363   -0.000244   (  0.000000    0.000007    0.000002 )
      -0.000113    0.000326   -0.000307   (  0.000000    0.000003    0.000001 )
       0.000308   -0.000108   -0.000133   (  0.000000    0.000008    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 44 (total:44,skipped:0) (59.09%)
    unit cell:
      68.0(4)  50.2(4) 62.9(4)       
      90.7(6) 105.4(6) 90.2(7) 
      V = 207268(2000) 
    unit cell:
      72.82(6)  43(2)   68.4(5)       
      90.0     106.2(3) 90.0    
      V = 207268(8000) 
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 1726750485!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00224
Make T-vectors: 0.20800
Make unit cell: 0.11122
? singular matrix (sInvertODX_CRY)
UB fit with 3 obs out of 41 (total:41,skipped:0) (7.32%)
    unit cell:
      68.0(4)  50.2(4) 62.9(4)       
      90.7(6) 105.4(6) 90.2(7) 
      V = 207268(2000) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001152   -0.002238    0.001245   (  0.000079    0.000145    0.000052 )
      -0.001162    0.001896    0.002012   (  0.000041    0.000076    0.000027 )
      -0.003482   -0.002066   -0.001188   (  0.000083    0.000153    0.000055 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000013    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 41 (total:41,skipped:0) (46.34%)
    unit cell:
        6.90(16)   7.5(3) 10.6(3)       
      109(3)     106(2)   94(2)   
      V = 492(20) 
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 14:54:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:45 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: 183 peaks in the peak location table
183 peak locations are merged to 46 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 46 unindexed peaks to the CrysAlis peak table (46 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:46 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...
46 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 1726750486!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 46(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00210
Make T-vectors: 0.26113
Make unit cell: 0.09385
Primitive unit cell refinement
UB fit with 8 obs out of 46 (total:46,skipped:0) (17.39%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000079    0.000145    0.000052 )
       0.003176    0.000115    0.002013   (  0.000041    0.000076    0.000027 )
       0.002315    0.000859   -0.001176   (  0.000083    0.000153    0.000055 )
   M - matrix:
       0.000076   -0.000015    0.000008   ( 3261.827935   1310.602115   721.276174 )
      -0.000015    0.000031   -0.000008   ( 1310.602115   1046.219001   394.583832 )
       0.000008   -0.000008    0.000004   ( 721.276174   394.583832   246.132920 )
    unit cell:
       3(10)   6(2) 19(7)       
      48(5)  109(3) 90(3) 
      V = -265(16) 
   UB - matrix:
       0.001040   -0.001923    0.001366   (  0.000017    0.000027    0.000010 )
      -0.000706    0.001061    0.001677   (  0.000010    0.000016    0.000006 )
      -0.003626   -0.001768   -0.001069   (  0.000056    0.000090    0.000034 )
   M - matrix:
       0.000015    0.000004    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 46 (total:46,skipped:0) (21.74%)
    unit cell:
       7.67(11)   9.46(11)  11.61(6)       
      90.2(7)   115(1)     108(1)    
      V = 718(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 1726750487!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 46(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 46(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00224
Make T-vectors: 0.20800
Make unit cell: 0.10561
   UB - matrix:
       0.001040   -0.001923    0.001366   (  0.000017    0.000027    0.000010 )
      -0.000706    0.001061    0.001677   (  0.000010    0.000016    0.000006 )
      -0.003626   -0.001768   -0.001069   (  0.000056    0.000090    0.000034 )
   M - matrix:
       0.000015    0.000003    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000003   (  0.000001    0.000002    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
UB fit with 18 obs out of 46 (total:46,skipped:0) (39.13%)
    unit cell:
        7.0(3)   7.7(5) 10.6(5)       
      108(5)   107(4)   96(4)   
      V = 512(40) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001142   -0.002225    0.001249   (  0.000072    0.000133    0.000047 )
      -0.001180    0.001921    0.002022   (  0.000041    0.000075    0.000027 )
      -0.003513   -0.002027   -0.001174   (  0.000084    0.000155    0.000055 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000013    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 46 (total:46,skipped:0) (45.65%)
    unit cell:
        6.82(16)   7.6(3) 10.6(2)       
      110(3)     106(2)   93(2)   
      V = 488(20) 
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 14:54:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:47 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: 213 peaks in the peak location table
213 peak locations are merged to 53 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 53 unindexed peaks to the CrysAlis peak table (53 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:48 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...
52 peak differences on 34 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750488!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 52(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00215
Make T-vectors: 0.30266
Make unit cell: 0.09447
Primitive unit cell refinement
UB fit with 8 obs out of 52 (total:52,skipped:0) (15.38%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000072    0.000133    0.000047 )
       0.003176    0.000115    0.002013   (  0.000041    0.000075    0.000027 )
       0.002315    0.000859   -0.001176   (  0.000084    0.000155    0.000055 )
   M - matrix:
       0.000076   -0.000015    0.000008   ( 3261.827935   1310.602115   721.276174 )
      -0.000015    0.000031   -0.000008   ( 1310.602115   1046.219001   394.583832 )
       0.000008   -0.000008    0.000004   ( 721.276174   394.583832   246.132920 )
    unit cell:
       3(10)   6(2) 19(7)       
      48(5)  109(3) 90(3) 
      V = -265(16) 
   UB - matrix:
       0.001040   -0.001923    0.001366   (  0.000017    0.000027    0.000010 )
      -0.000706    0.001061    0.001677   (  0.000010    0.000016    0.000006 )
      -0.003626   -0.001768   -0.001069   (  0.000056    0.000090    0.000034 )
   M - matrix:
       0.000015    0.000004    0.000004   (  0.000000    0.000000    0.000000 )
       0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 52 (total:52,skipped:0) (19.23%)
    unit cell:
       7.67(11)   9.46(11)  11.61(6)       
      90.2(7)   115(1)     108(1)    
      V = 718(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 1726750489!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 53(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00216
Make T-vectors: 0.23538
Make unit cell: 0.07458
   UB - matrix:
       0.001040   -0.001923    0.001366   (  0.000017    0.000027    0.000010 )
      -0.000706    0.001061    0.001677   (  0.000010    0.000016    0.000006 )
      -0.003626   -0.001768   -0.001069   (  0.000056    0.000090    0.000034 )
   M - matrix:
       0.000015    0.000003    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000003   (  0.000001    0.000002    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
UB fit with 20 obs out of 53 (total:53,skipped:0) (37.74%)
    unit cell:
        7.0(3)   7.7(5) 10.6(5)       
      108(5)   107(4)   96(4)   
      V = 514(40) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001142   -0.002224    0.001250   (  0.000071    0.000131    0.000046 )
      -0.001179    0.001917    0.002020   (  0.000044    0.000081    0.000029 )
      -0.003514   -0.002027   -0.001174   (  0.000081    0.000149    0.000053 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000013    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 53 (total:53,skipped:0) (43.40%)
    unit cell:
        6.82(15)   7.6(2) 10.6(2)       
      110(3)     106(2)   94(2)   
      V = 488(20) 
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 14:54:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:49 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: 239 peaks in the peak location table
239 peak locations are merged to 60 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 60 unindexed peaks to the CrysAlis peak table (60 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:50 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...
56 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 1726750490!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00210
Make T-vectors: 0.29770
Make unit cell: 0.08560
Primitive unit cell refinement
UB fit with 10 obs out of 56 (total:56,skipped:0) (17.86%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000071    0.000131    0.000046 )
       0.003176    0.000115    0.002013   (  0.000044    0.000081    0.000029 )
       0.002315    0.000859   -0.001176   (  0.000081    0.000149    0.000053 )
   M - matrix:
       0.000018    0.000003    0.000005   (  0.000001    0.000000    0.000000 )
       0.000003    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000005    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.64(16)   8.11(9) 10.6(3)       
      109(2)     114(2)    93(1)   
      V = 484(17) 
   UB - matrix:
       0.001023   -0.001900    0.001376   (  0.000015    0.000024    0.000009 )
      -0.000936    0.001397    0.001808   (  0.000114    0.000190    0.000070 )
      -0.003584   -0.001829   -0.001093   (  0.000046    0.000076    0.000028 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000009    0.000002   (  0.000000    0.000001    0.000000 )
       0.000004    0.000002    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 56 (total:56,skipped:0) (21.43%)
    unit cell:
       7.2(2)   8.9(2)  10.9(4)       
      99(3)   109(3)   102(3)   
      V = 625(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 1726750491!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 60(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00220
Make T-vectors: 0.26029
Make unit cell: 0.10294
   UB - matrix:
       0.001023   -0.001900    0.001376   (  0.000015    0.000024    0.000009 )
      -0.000936    0.001397    0.001808   (  0.000114    0.000190    0.000070 )
      -0.003584   -0.001829   -0.001093   (  0.000046    0.000076    0.000028 )
   M - matrix:
       0.000015    0.000003    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 60 (total:60,skipped:0) (40.00%)
    unit cell:
        6.88(14)   7.6(2) 10.5(2)       
      111(2)     105(2)   94(2)   
      V = 486(20) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001183   -0.002311    0.001218   (  0.000045    0.000077    0.000026 )
      -0.001194    0.001940    0.002028   (  0.000030    0.000051    0.000017 )
      -0.003467   -0.002112   -0.001204   (  0.000052    0.000088    0.000029 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000014    0.000004   (  0.000000    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 60 (total:60,skipped:0) (43.33%)
    unit cell:
        6.87(9)   7.36(14) 10.61(15)       
      110(2)    106(1)     93(1)     
      V = 477(13) 
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 14:54:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:51 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: 266 peaks in the peak location table
266 peak locations are merged to 71 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 71 unindexed peaks to the CrysAlis peak table (71 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:51 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...
66 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 1726750491!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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: 0.00204
Make T-vectors: 0.35964
Make unit cell: 0.08311
Primitive unit cell refinement
UB fit with 10 obs out of 66 (total:66,skipped:0) (15.15%)
   UB - matrix:
       0.000144    0.003446    0.001268   (  0.000045    0.000077    0.000026 )
       0.003176    0.000115    0.002013   (  0.000030    0.000051    0.000017 )
       0.002315    0.000859   -0.001176   (  0.000052    0.000088    0.000029 )
   M - matrix:
       0.000018    0.000003    0.000005   (  0.000001    0.000000    0.000000 )
       0.000003    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000005    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.64(16)   8.11(9) 10.6(3)       
      109(2)     114(2)    93(1)   
      V = 484(17) 
   UB - matrix:
       0.001024   -0.001900    0.001376   (  0.000015    0.000024    0.000009 )
      -0.000936    0.001397    0.001808   (  0.000114    0.000190    0.000070 )
      -0.003584   -0.001829   -0.001093   (  0.000046    0.000076    0.000028 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000009    0.000002   (  0.000000    0.000001    0.000000 )
       0.000004    0.000002    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 66 (total:66,skipped:0) (18.18%)
    unit cell:
       7.2(2)   8.9(2)  10.9(4)       
      99(3)   109(3)   102(3)   
      V = 625(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 1726750492!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 71(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 71(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00220
Make T-vectors: 0.30984
Make unit cell: 0.09216
   UB - matrix:
       0.001024   -0.001900    0.001376   (  0.000015    0.000024    0.000009 )
      -0.000936    0.001397    0.001808   (  0.000114    0.000190    0.000070 )
      -0.003584   -0.001829   -0.001093   (  0.000046    0.000076    0.000028 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000000    0.000001    0.000000 )
       0.000002    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 71 (total:71,skipped:0) (36.62%)
    unit cell:
        6.77(13)   7.6(2) 10.5(2)       
      111(2)     105(2)   93(2)   
      V = 481(18) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001177   -0.002299    0.001222   (  0.000032    0.000052    0.000016 )
      -0.001215    0.001975    0.002040   (  0.000022    0.000036    0.000011 )
      -0.003501   -0.002052   -0.001183   (  0.000038    0.000062    0.000020 )
   M - matrix:
       0.000015    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 )
UB fit with 30 obs out of 71 (total:71,skipped:0) (42.25%)
    unit cell:
        6.77(6)   7.40(10) 10.58(10)       
      111(1)    105.5(9)   92.2(9)   
      V = 473(9) 
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 14:54:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:52 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: 282 peaks in the peak location table
282 peak locations are merged to 78 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 78 unindexed peaks to the CrysAlis peak table (78 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:52 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...
74 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 1726750492!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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)!
UM TTTSOLUTION  1:   1 40(sub) 14(all), aP(31, 0)   54.87   60.61   61.76  66.75  89.44  74.78 pr: 181084.35, r:  181084.35
Peak table: 500(sub) 74(all)
Best cell:    40 indexed, Niggli aP(31, 0):    54.87    60.61    61.76    66.75    89.44    74.78 prim: 181084.35, red:  181084.35
UM TTTSOLUTION  1:   2 40(sub) 14(all), aP(31, 0)   54.87   60.61   61.76  66.75  89.44  74.78 pr: 181084.35, r:  181084.35
Peak table: 500(sub) 74(all)
Best cell:    40 indexed, Niggli aP(31, 0):    54.87    60.61    61.76    66.75    89.44    74.78 prim: 181084.35, red:  181084.35
UM TTTSOLUTION  1:   3 40(sub) 14(all), aP(31, 0)   54.87   60.61   61.76  66.75  89.44  74.78 pr: 181084.35, r:  181084.35
Peak table: 500(sub) 74(all)
Best cell:    40 indexed, Niggli aP(31, 0):    54.87    60.61    61.76    66.75    89.44    74.78 prim: 181084.35, red:  181084.35
UM TTTSOLUTION  1:   4 40(sub) 14(all), aP(31, 0)   54.87   60.61   61.76  66.75  89.44  74.78 pr: 181084.35, r:  181084.35
Peak table: 500(sub) 74(all)
Best cell:    40 indexed, Niggli aP(31, 0):    54.87    60.61    61.76    66.75    89.44    74.78 prim: 181084.35, red:  181084.35
Make subset: 0.00057
Make T-vectors: 0.24674
Make unit cell: 0.06590
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 74 (total:74,skipped:0) (18.92%)
   UB - matrix:
      -0.000178    0.000451   -0.000279   (  0.000032    0.000052    0.000016 )
       0.000247   -0.000083   -0.000317   (  0.000022    0.000036    0.000011 )
      -0.000367   -0.000103   -0.000140   (  0.000038    0.000062    0.000020 )
   M - matrix:
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      54.91(9)  60.79(16) 62.01(8)       
      66.42(19) 89.33(12) 74.8(2)  
      V = 182070(600) 
UB fit with 14 obs out of 74 (total:74,skipped:0) (18.92%)
   UB - matrix:
      -0.000177    0.000451   -0.000279   (  0.000002    0.000002    0.000000 )
       0.000247   -0.000081   -0.000317   (  0.000001    0.000001    0.000000 )
      -0.000367   -0.000102   -0.000139   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      54.91(9)  60.79(16) 62.01(8)       
      66.42(19) 89.33(12) 74.8(2)  
      V = 182070(600) 
UB fit with 14 obs out of 74 (total:74,skipped:0) (18.92%)
   UB - matrix:
      -0.000177    0.000451   -0.000279   (  0.000002    0.000002    0.000000 )
       0.000247   -0.000081   -0.000317   (  0.000001    0.000001    0.000000 )
      -0.000367   -0.000102   -0.000139   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      54.91(9)  60.79(16) 62.01(8)       
      66.42(19) 89.33(12) 74.8(2)  
      V = 182070(600) 
Primitive unit cell refinement
UB fit with 14 obs out of 74 (total:74,skipped:0) (18.92%)
   UB - matrix:
      -0.000177    0.000451   -0.000279   (  0.000002    0.000002    0.000000 )
       0.000247   -0.000081   -0.000317   (  0.000001    0.000001    0.000000 )
      -0.000367   -0.000102   -0.000139   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      54.91(9)  60.79(16) 62.01(8)       
      66.42(19) 89.33(12) 74.8(2)  
      V = 182070(600) 
   UB - matrix:
      -0.000177    0.000451   -0.000279   (  0.000002    0.000002    0.000000 )
       0.000247   -0.000081   -0.000317   (  0.000001    0.000001    0.000000 )
      -0.000367   -0.000102   -0.000139   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 74 (total:74,skipped:0) (18.92%)
    unit cell:
      54.91(9)  60.79(16) 62.01(8)       
      66.42(19) 89.33(12) 74.8(2)  
      V = 182070(600) 
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 1726750493!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 78(sub) 78(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
Peak table: 78(sub) 78(all)
Best cell:    22 indexed, Niggli aP(31, 0):     9.80    10.02    10.50    85.50    64.32    84.24 prim:    923.84, red:     923.84
UM TTTSOLUTION  1:   2 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  2:   3 22(sub) 37(all), aP(44, 0)   14.51   17.34   17.45 101.03  96.48 100.79 pr:   4183.89, r:    4183.89
UM TTTSOLUTION  3:   4 21(sub) 22(all), aP(31, 0)   14.55   18.65   27.56  80.13  85.08  73.47 pr:   7054.13, r:    7054.13
Peak table: 78(sub) 78(all)
Best cell:    22 indexed, Niggli aP(31, 0):     9.80    10.02    10.50    85.50    64.32    84.24 prim:    923.84, red:     923.84
UM TTTSOLUTION  1:   5 25(sub) 39(all), aP(31, 0)   14.52   21.22   21.92  66.91  82.39  77.51 pr:   6056.33, r:    6056.33
UM TTTSOLUTION  2:   6 22(sub) 37(all), aP(44, 0)   14.51   17.34   17.45 101.03  96.48 100.79 pr:   4183.89, r:    4183.89
UM TTTSOLUTION  3:   7 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  4:   8 21(sub) 35(all), aP(31, 0)   10.80   20.99   21.41  78.88  77.95  86.61 pr:   4656.38, r:    4656.38
UM TTTSOLUTION  5:   9 21(sub) 22(all), aP(31, 0)   14.55   18.65   27.56  80.13  85.08  73.47 pr:   7054.13, r:    7054.13
Peak table: 78(sub) 78(all)
Best cell:    25 indexed, Niggli aP(31, 0):    14.52    21.22    21.92    66.91    82.39    77.51 prim:   6056.33, red:    6056.33
UM TTTSOLUTION  1:  10 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  2:  11 22(sub) 37(all), aP(44, 0)   14.51   17.34   17.45 101.03  96.48 100.79 pr:   4183.89, r:    4183.89
UM TTTSOLUTION  3:  12 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  4:  13 22(sub) 36(all), aP(44, 0)   10.05   10.56   17.74  95.79  93.03  95.50 pr:   1861.29, r:    1861.29
UM TTTSOLUTION  5:  14 21(sub) 35(all), aP(31, 0)   10.80   20.99   21.41  78.88  77.95  86.61 pr:   4656.38, r:    4656.38
UM TTTSOLUTION  6:  15 21(sub) 22(all), aP(31, 0)   14.55   18.65   27.56  80.13  85.08  73.47 pr:   7054.13, r:    7054.13
Peak table: 78(sub) 78(all)
Best cell:    22 indexed, Niggli aP(31, 0):     9.80    10.02    10.50    85.50    64.32    84.24 prim:    923.84, red:     923.84
UM TTTSOLUTION  1:  16 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  2:  17 22(sub) 37(all), aP(44, 0)   14.51   17.34   17.45 101.03  96.48 100.79 pr:   4183.89, r:    4183.89
UM TTTSOLUTION  3:  18 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  4:  19 22(sub) 36(all), aP(44, 0)   10.05   10.56   17.74  95.79  93.03  95.50 pr:   1861.29, r:    1861.29
UM TTTSOLUTION  5:  20 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
UM TTTSOLUTION  6:  21 30(sub) 36(all), aP(31, 0)   13.96   24.98   29.04  70.26  78.22  87.70 pr:   9324.58, r:    9324.58
UM TTTSOLUTION  7:  22 21(sub) 35(all), aP(31, 0)   10.80   20.99   21.41  78.88  77.95  86.61 pr:   4656.38, r:    4656.38
Peak table: 78(sub) 78(all)
Best cell:    22 indexed, Niggli aP(31, 0):     9.80    10.02    10.50    85.50    64.32    84.24 prim:    923.84, red:     923.84
UM TTTSOLUTION  1:  23 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  2:  24 22(sub) 37(all), aP(44, 0)   14.51   17.34   17.45 101.03  96.48 100.79 pr:   4183.89, r:    4183.89
UM TTTSOLUTION  3:  25 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  4:  26 22(sub) 36(all), aP(44, 0)   10.05   10.56   17.74  95.79  93.03  95.50 pr:   1861.29, r:    1861.29
UM TTTSOLUTION  5:  27 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
UM TTTSOLUTION  6:  28 27(sub) 36(all), aP(44, 0)   14.52   21.11   21.93 113.49  96.63 108.02 pr:   5640.87, r:    5640.87
UM TTTSOLUTION  7:  29 30(sub) 36(all), aP(31, 0)   13.96   24.98   29.04  70.26  78.22  87.70 pr:   9324.58, r:    9324.58
Peak table: 78(sub) 78(all)
Best cell:    22 indexed, Niggli aP(31, 0):     9.80    10.02    10.50    85.50    64.32    84.24 prim:    923.84, red:     923.84
UM TTTSOLUTION  1:  30 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  31 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  32 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  4:  33 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  5:  34 22(sub) 36(all), aP(44, 0)   10.05   10.56   17.74  95.79  93.03  95.50 pr:   1861.29, r:    1861.29
UM TTTSOLUTION  6:  35 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
UM TTTSOLUTION  7:  36 27(sub) 36(all), aP(44, 0)   14.52   21.11   21.93 113.49  96.63 108.02 pr:   5640.87, r:    5640.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTTSOLUTION  1:  37 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  38 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  39 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  4:  40 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  5:  41 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  6:  42 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
UM TTTSOLUTION  7:  43 27(sub) 36(all), aP(44, 0)   14.52   21.11   21.93 113.49  96.63 108.02 pr:   5640.87, r:    5640.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTTSOLUTION  1:  44 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  45 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  46 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  4:  47 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  5:  48 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  6:  49 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  7:  50 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTTSOLUTION  1:  51 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  52 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  53 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  4:  54 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  5:  55 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  6:  56 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  7:  57 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  58 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  59 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  60 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  4:  61 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  5:  62 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  6:  63 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  7:  64 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTTSOLUTION  1:  65 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  66 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  67 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  4:  68 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  5:  69 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  6:  70 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  7:  71 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  73 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  74 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  4:  75 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  5:  76 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  6:  77 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  7:  78 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTTSOLUTION  1:  79 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  80 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  81 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  4:  82 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  5:  83 22(sub) 36(all), aP(31, 0)    9.80   10.02   10.50  85.50  64.32  84.24 pr:    923.84, r:     923.84
UM TTTSOLUTION  6:  84 25(sub) 36(all), aP(44, 0)   10.11   10.56   17.75  95.81  93.21  95.37 pr:   1871.74, r:    1871.74
UM TTTSOLUTION  7:  85 30(sub) 36(all), aP(31, 0)   13.98   14.51   15.41  66.64  88.32  88.20 pr:   2867.87, r:    2867.87
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  86 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  87 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  88 28(sub) 37(all), aP(31, 0)   10.85   13.26   28.07  81.19  88.25  69.92 pr:   3745.03, r:    3745.03
UM TTTSOLUTION  4:  89 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  5:  90 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  6:  91 28(sub) 36(all), aP(44, 0)    6.61    7.54   10.56 110.79 104.75  91.34 pr:    471.80, r:     471.80
UM TTTSOLUTION  7:  92 26(sub) 36(all), aP(31, 0)    9.91   10.09   10.55  84.68  63.98  82.56 pr:    940.18, r:     940.18
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
UM TTTSOLUTION  1:  93 31(sub) 40(all), aP(31, 0)   14.51   21.85   22.90  86.79  77.00  83.64 pr:   7024.41, r:    7024.41
UM TTTSOLUTION  2:  94 27(sub) 37(all), aP(31, 0)   10.10   10.56   14.52  71.98  73.32  84.85 pr:   1410.22, r:    1410.22
UM TTTSOLUTION  3:  95 28(sub) 37(all), aP(31, 0)   10.85   13.26   28.07  81.19  88.25  69.92 pr:   3745.03, r:    3745.03
UM TTTSOLUTION  4:  96 30(sub) 37(all), aP(44, 0)   14.52   22.74   31.02  96.94  94.17 102.82 pr:   9860.12, r:    9860.12
UM TTTSOLUTION  5:  97 26(sub) 37(all), aP(31, 0)   21.86   23.12   32.68  76.41  86.58  73.41 pr:  15390.07, r:   15390.07
UM TTTSOLUTION  6:  98 28(sub) 36(all), aP(44, 0)    6.61    7.54   10.56 110.79 104.75  91.34 pr:    471.80, r:     471.80
UM TTTSOLUTION  7:  99 26(sub) 36(all), aP(31, 0)    9.91   10.09   10.55  84.68  63.98  82.56 pr:    940.18, r:     940.18
Peak table: 78(sub) 78(all)
Best cell:    31 indexed, Niggli aP(31, 0):    14.51    21.85    22.90    86.79    77.00    83.64 prim:   7024.41, red:    7024.41
Make subset: 0.00001
Make T-vectors: 0.01039
Make unit cell: 0.21255
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 78 (total:78,skipped:0) (51.28%)
   UB - matrix:
       0.000650    0.000451   -0.001023   (  0.000002    0.000002    0.000000 )
       0.000625   -0.001060   -0.000367   (  0.000001    0.000001    0.000000 )
      -0.001540   -0.000105   -0.000293   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000003   -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:
      14.50(6) 21.94(15) 22.82(11)       
      86.6(5)  77.1(4)   83.4(6)   
      V = 7023(60) 
UB fit with 40 obs out of 78 (total:78,skipped:0) (51.28%)
   UB - matrix:
       0.000651    0.000452   -0.001025   (  0.000002    0.000010    0.000004 )
       0.000627   -0.001055   -0.000368   (  0.000002    0.000009    0.000003 )
      -0.001541   -0.000099   -0.000298   (  0.000002    0.000014    0.000005 )
   M - matrix:
       0.000003   -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:
      14.50(6) 21.94(15) 22.82(11)       
      86.6(5)  77.1(4)   83.4(6)   
      V = 7023(60) 
UB fit with 40 obs out of 78 (total:78,skipped:0) (51.28%)
   UB - matrix:
       0.000651    0.000452   -0.001025   (  0.000002    0.000010    0.000004 )
       0.000627   -0.001055   -0.000368   (  0.000002    0.000009    0.000003 )
      -0.001541   -0.000099   -0.000298   (  0.000002    0.000014    0.000005 )
   M - matrix:
       0.000003   -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:
      14.50(6) 21.94(15) 22.82(11)       
      86.6(5)  77.1(4)   83.4(6)   
      V = 7023(60) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 40 obs out of 78 (total:78,skipped:0) (51.28%)
   UB - matrix:
       0.000651    0.000452   -0.001025   (  0.000002    0.000010    0.000004 )
       0.000627   -0.001055   -0.000368   (  0.000002    0.000009    0.000003 )
      -0.001541   -0.000099   -0.000298   (  0.000002    0.000014    0.000005 )
   M - matrix:
       0.000003   -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:
      14.50(6) 21.94(15) 22.82(11)       
      86.6(5)  77.1(4)   83.4(6)   
      V = 7023(60) 
   UB - matrix:
       0.000651    0.000452   -0.001025   (  0.000002    0.000010    0.000004 )
       0.000627   -0.001055   -0.000368   (  0.000002    0.000009    0.000003 )
      -0.001541   -0.000099   -0.000298   (  0.000002    0.000014    0.000005 )
   M - matrix:
       0.000003   -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 40 obs out of 78 (total:78,skipped:0) (51.28%)
    unit cell:
      14.50(6) 21.94(15) 22.82(11)       
      86.6(5)  77.1(4)   83.4(6)   
      V = 7023(60) 
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 14:54:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:53 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: 302 peaks in the peak location table
302 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 14:54:53 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...
80 peak differences on 54 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750493!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    18 indexed, Niggli aP(31, 0):    26.89    34.74    85.09    81.94    84.35    69.45 prim:  73579.77, red:   73579.77
UM TTTSOLUTION  1:   2 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  2:   3 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
UM TTTSOLUTION  3:   4 16(sub) 16(all), aP(31, 0)    9.43   26.60   34.81  68.21  83.66  81.02 pr:   7992.11, r:    7992.11
Peak table: 80(sub) 80(all)
Best cell:    21 indexed, Niggli aP(44, 0):    29.09    33.81    36.66   103.09    92.44   105.89 prim:  33563.13, red:   33563.13
UM TTTSOLUTION  1:   5 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:   6 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:   7 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  4:   8 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTTSOLUTION  1:   9 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:  10 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:  11 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  4:  12 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTTSOLUTION  1:  13 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:  14 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:  15 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  4:  16 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTTSOLUTION  1:  17 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:  18 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:  19 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  4:  20 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:  22 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:  23 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  4:  24 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTTSOLUTION  1:  25 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:  26 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:  27 19(sub) 20(all), mI(43, 2)   11.09   61.12   28.48  89.26  94.46  89.17 pr:   9622.86, r:   19245.73
UM TTTSOLUTION  4:  28 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  5:  29 18(sub) 20(all), aP(44, 0)   10.97   25.20   32.35 106.15  96.02  92.95 pr:   8510.60, r:    8510.60
UM TTTSOLUTION  6:  30 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  2:  32 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  3:  33 19(sub) 20(all), mI(43, 2)   11.09   61.12   28.48  89.26  94.46  89.17 pr:   9622.86, r:   19245.73
UM TTTSOLUTION  4:  34 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  5:  35 18(sub) 20(all), aP(44, 0)   10.97   25.20   32.35 106.15  96.02  92.95 pr:   8510.60, r:    8510.60
UM TTTSOLUTION  6:  36 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):    16.07    19.47    25.83   104.07    91.78   102.94 prim:   7613.01, red:    7613.01
UM TTTSOLUTION  1:  37 20(sub) 22(all), aP(44, 0)    6.15    9.12   10.43 106.48 105.00 107.32 pr:    496.66, r:     496.66
UM TTTSOLUTION  2:  38 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  3:  39 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  4:  40 19(sub) 20(all), mI(43, 2)   11.09   61.12   28.48  89.26  94.46  89.17 pr:   9622.86, r:   19245.73
UM TTTSOLUTION  5:  41 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  6:  42 18(sub) 20(all), aP(44, 0)   10.97   25.20   32.35 106.15  96.02  92.95 pr:   8510.60, r:    8510.60
UM TTTSOLUTION  7:  43 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.15     9.12    10.43   106.48   105.00   107.32 prim:    496.66, red:     496.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 20(sub) 22(all), aP(44, 0)    6.15    9.12   10.43 106.48 105.00 107.32 pr:    496.66, r:     496.66
UM TTTSOLUTION  2:  45 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  3:  46 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  4:  47 19(sub) 20(all), mI(43, 2)   11.09   61.12   28.48  89.26  94.46  89.17 pr:   9622.86, r:   19245.73
UM TTTSOLUTION  5:  48 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  6:  49 18(sub) 20(all), aP(44, 0)   10.97   25.20   32.35 106.15  96.02  92.95 pr:   8510.60, r:    8510.60
UM TTTSOLUTION  7:  50 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.15     9.12    10.43   106.48   105.00   107.32 prim:    496.66, red:     496.66
UM TTTSOLUTION  1:  51 20(sub) 22(all), aP(44, 0)    6.15    9.12   10.43 106.48 105.00 107.32 pr:    496.66, r:     496.66
UM TTTSOLUTION  2:  52 20(sub) 22(all), aP(44, 0)   16.07   19.47   25.83 104.07  91.78 102.94 pr:   7613.01, r:    7613.01
UM TTTSOLUTION  3:  53 21(sub) 22(all), aP(44, 0)   29.09   33.81   36.66 103.09  92.44 105.89 pr:  33563.13, r:   33563.13
UM TTTSOLUTION  4:  54 19(sub) 20(all), mI(43, 2)   11.09   61.12   28.48  89.26  94.46  89.17 pr:   9622.86, r:   19245.73
UM TTTSOLUTION  5:  55 17(sub) 20(all), aP(31, 0)    9.71   15.93   32.89  76.34  87.67  75.19 pr:   4777.44, r:    4777.44
UM TTTSOLUTION  6:  56 18(sub) 20(all), aP(44, 0)   10.97   25.20   32.35 106.15  96.02  92.95 pr:   8510.60, r:    8510.60
UM TTTSOLUTION  7:  57 18(sub) 18(all), aP(31, 0)   26.89   34.74   85.09  81.94  84.35  69.45 pr:  73579.77, r:   73579.77
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.15     9.12    10.43   106.48   105.00   107.32 prim:    496.66, red:     496.66
Make subset: 0.00000
Make T-vectors: 0.00522
Make unit cell: 0.09079
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 80 (total:80,skipped:0) (25.00%)
   UB - matrix:
      -0.004223   -0.002163   -0.001642   (  0.000002    0.000010    0.000004 )
       0.001853   -0.001737   -0.001299   (  0.000002    0.000009    0.000003 )
       0.000087   -0.001454    0.001714   (  0.000002    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000000    0.000000 )
       0.000003    0.000009    0.000003   (  0.000000    0.000000    0.000000 )
       0.000004    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.91(14)   8.9(2) 10.4(2)       
      108(2)     106(3)   98(2)   
      V = 569(17) 
UB fit with 20 obs out of 80 (total:80,skipped:0) (25.00%)
   UB - matrix:
      -0.003372   -0.002059   -0.001595   (  0.000154    0.000016    0.000009 )
       0.001928   -0.001729   -0.001294   (  0.000032    0.000003    0.000002 )
       0.000415   -0.001438    0.001750   (  0.000241    0.000025    0.000014 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000000    0.000000 )
       0.000003    0.000009    0.000003   (  0.000000    0.000000    0.000000 )
       0.000004    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.91(14)   8.9(2) 10.4(2)       
      108(2)     106(3)   98(2)   
      V = 569(17) 
UB fit with 22 obs out of 80 (total:80,skipped:0) (27.50%)
   UB - matrix:
      -0.003369   -0.002058   -0.001595   (  0.000145    0.000015    0.000008 )
       0.001937   -0.001728   -0.001293   (  0.000036    0.000004    0.000002 )
       0.000492   -0.001433    0.001757   (  0.000279    0.000029    0.000016 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000001    0.000001 )
       0.000003    0.000009    0.000003   (  0.000001    0.000000    0.000000 )
       0.000004    0.000003    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
Primitive unit cell refinement
UB fit with 20 obs out of 80 (total:80,skipped:0) (25.00%)
   UB - matrix:
      -0.003372   -0.002059   -0.001595   (  0.000154    0.000016    0.000009 )
       0.001928   -0.001729   -0.001294   (  0.000032    0.000003    0.000002 )
       0.000415   -0.001438    0.001750   (  0.000241    0.000025    0.000014 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000000    0.000000 )
       0.000003    0.000009    0.000003   (  0.000000    0.000000    0.000000 )
       0.000004    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.91(14)   8.9(2) 10.4(2)       
      108(2)     106(3)   98(2)   
      V = 569(17) 
   UB - matrix:
      -0.003369   -0.002058   -0.001595   (  0.000145    0.000015    0.000008 )
       0.001937   -0.001728   -0.001293   (  0.000036    0.000004    0.000002 )
       0.000492   -0.001433    0.001757   (  0.000279    0.000029    0.000016 )
   M - matrix:
       0.000015    0.000003    0.000004   (  0.000001    0.000001    0.000001 )
       0.000003    0.000009    0.000003   (  0.000001    0.000000    0.000000 )
       0.000004    0.000003    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 22 obs out of 80 (total:80,skipped:0) (27.50%)
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 15.3%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 24.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 27.5%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 24.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 27.5%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 32.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 27.5%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 17.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 27.5%
FINDCENTERHKLSHIFT INFO: indexation on full set 15.3%; starting indexation 15.3%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
    unit cell:
        6.91(13)   8.9(3) 10.4(3)       
      108(3)     107(3)   97(3)   
      V = 568(16) 
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 14:54:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:54 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: 311 peaks in the peak location table
311 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 14:54:54 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...
98 peak differences on 55 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750494!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  2:   2 27(sub) 26(all), aP(31, 0)   20.85   25.12   33.46  78.59  86.08  74.18 pr:  16527.76, r:   16527.76
Peak table: 98(sub) 98(all)
Best cell:    35 indexed, Niggli aP(44, 0):    20.69    25.98    37.15   106.36    92.06   109.54 prim:  17868.73, red:   17868.73
UM TTTSOLUTION  1:   3 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  2:   4 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
UM TTTSOLUTION  3:   5 26(sub) 28(all), aP(44, 0)   53.99   65.76   75.14 102.16 105.55 107.08 pr: 233220.83, r:  233220.83
UM TTTSOLUTION  4:   6 27(sub) 26(all), aP(31, 0)   20.85   25.12   33.46  78.59  86.08  74.18 pr:  16527.76, r:   16527.76
UM TTTSOLUTION  5:   7 31(sub) 26(all), aP(44, 0)   20.90   24.99   59.52  90.27  99.86 104.93 pr:  29546.55, r:   29546.55
UM TTTSOLUTION  6:   8 30(sub) 26(all), aP(31, 0)   20.58   34.66   71.87  86.53  82.81  86.56 pr:  50711.28, r:   50711.28
UM TTTSOLUTION  7:   9 27(sub) 26(all), aP(44, 0)   19.85   70.25   72.93 117.87  90.50  93.82 pr:  89614.81, r:   89614.81
Peak table: 98(sub) 98(all)
Best cell:    35 indexed, Niggli aP(44, 0):    20.69    25.98    37.15   106.36    92.06   109.54 prim:  17868.73, red:   17868.73
UM TTTSOLUTION  1:  10 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  2:  11 32(sub) 34(all), aP(44, 0)   19.26   31.90   35.81 110.18  95.42  94.95 pr:  20390.13, r:   20390.13
UM TTTSOLUTION  3:  12 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  4:  13 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  5:  14 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
UM TTTSOLUTION  6:  15 27(sub) 26(all), aP(31, 0)   20.85   25.12   33.46  78.59  86.08  74.18 pr:  16527.76, r:   16527.76
UM TTTSOLUTION  7:  16 31(sub) 26(all), aP(44, 0)   20.90   24.99   59.52  90.27  99.86 104.93 pr:  29546.55, r:   29546.55
Peak table: 98(sub) 98(all)
Best cell:    32 indexed, Niggli aP(44, 0):    19.16    19.83    29.12   109.58    95.88    99.74 prim:  10122.16, red:   10122.16
UM TTTSOLUTION  1:  17 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  2:  18 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  3:  19 32(sub) 34(all), aP(44, 0)   19.26   31.90   35.81 110.18  95.42  94.95 pr:  20390.13, r:   20390.13
UM TTTSOLUTION  4:  20 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  5:  21 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  6:  22 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
UM TTTSOLUTION  7:  23 27(sub) 26(all), aP(31, 0)   20.85   25.12   33.46  78.59  86.08  74.18 pr:  16527.76, r:   16527.76
Peak table: 98(sub) 98(all)
Best cell:    29 indexed, Niggli aP(44, 0):    13.01    14.74    26.77    95.48    93.66    90.29 prim:   5099.45, red:    5099.45
UM TTTSOLUTION  1:  24 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  2:  25 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  3:  26 32(sub) 34(all), aP(44, 0)   19.26   31.90   35.81 110.18  95.42  94.95 pr:  20390.13, r:   20390.13
UM TTTSOLUTION  4:  27 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  5:  28 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  6:  29 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
UM TTTSOLUTION  7:  30 27(sub) 26(all), aP(31, 0)   20.85   25.12   33.46  78.59  86.08  74.18 pr:  16527.76, r:   16527.76
Peak table: 98(sub) 98(all)
Best cell:    29 indexed, Niggli aP(44, 0):    13.01    14.74    26.77    95.48    93.66    90.29 prim:   5099.45, red:    5099.45
UM TTTSOLUTION  1:  31 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  2:  32 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  3:  33 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  4:  34 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  5:  35 29(sub) 28(all), mP(34, 1)   20.08   38.62   27.66  90.63  97.77  90.05 pr:  21247.82, r:   21247.82
UM TTTSOLUTION  6:  36 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
UM TTTSOLUTION  7:  37 27(sub) 26(all), aP(31, 0)   20.85   25.12   33.46  78.59  86.08  74.18 pr:  16527.76, r:   16527.76
Peak table: 98(sub) 98(all)
Best cell:    29 indexed, Niggli aP(44, 0):    13.01    14.74    26.77    95.48    93.66    90.29 prim:   5099.45, red:    5099.45
UM TTTSOLUTION  1:  38 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  39 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  40 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  41 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  5:  42 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  6:  43 29(sub) 28(all), mP(34, 1)   20.08   38.62   27.66  90.63  97.77  90.05 pr:  21247.82, r:   21247.82
UM TTTSOLUTION  7:  44 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTTSOLUTION  1:  45 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  46 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  47 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  48 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  5:  49 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  6:  50 29(sub) 28(all), mP(34, 1)   20.08   38.62   27.66  90.63  97.77  90.05 pr:  21247.82, r:   21247.82
UM TTTSOLUTION  7:  51 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTTSOLUTION  1:  52 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  53 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  54 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  55 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  5:  56 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  6:  57 29(sub) 28(all), mP(34, 1)   20.08   38.62   27.66  90.63  97.77  90.05 pr:  21247.82, r:   21247.82
UM TTTSOLUTION  7:  58 28(sub) 28(all), mP(34, 1)   22.39   61.97   24.16  90.96  99.23  90.87 pr:  33077.00, r:   33077.00
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTTSOLUTION  1:  59 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  60 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  61 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  62 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  5:  63 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  6:  64 32(sub) 30(all), aP(31, 0)   24.50   28.41   34.76  82.12  80.61  72.43 pr:  22653.02, r:   22653.02
UM TTTSOLUTION  7:  65 32(sub) 30(all), aP(31, 0)   19.51   39.90   74.82  87.97  85.79  81.68 pr:  57478.80, r:   57478.80
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  67 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  68 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  69 34(sub) 34(all), aP(44, 0)   19.93   29.05   39.71 105.06  98.17 110.03 pr:  20168.26, r:   20168.26
UM TTTSOLUTION  5:  70 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  6:  71 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  7:  72 32(sub) 30(all), aP(31, 0)   24.50   28.41   34.76  82.12  80.61  72.43 pr:  22653.02, r:   22653.02
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTTSOLUTION  1:  73 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  74 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  75 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  76 34(sub) 34(all), aP(44, 0)   19.93   29.05   39.71 105.06  98.17 110.03 pr:  20168.26, r:   20168.26
UM TTTSOLUTION  5:  77 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  6:  78 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  7:  79 32(sub) 30(all), aP(31, 0)   24.50   28.41   34.76  82.12  80.61  72.43 pr:  22653.02, r:   22653.02
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  81 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  82 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  83 34(sub) 34(all), aP(44, 0)   19.93   29.05   39.71 105.06  98.17 110.03 pr:  20168.26, r:   20168.26
UM TTTSOLUTION  5:  84 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  6:  85 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  7:  86 32(sub) 30(all), aP(31, 0)   24.50   28.41   34.76  82.12  80.61  72.43 pr:  22653.02, r:   22653.02
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTTSOLUTION  1:  87 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  88 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  89 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  90 34(sub) 34(all), aP(44, 0)   19.93   29.05   39.71 105.06  98.17 110.03 pr:  20168.26, r:   20168.26
UM TTTSOLUTION  5:  91 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  6:  92 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
UM TTTSOLUTION  7:  93 32(sub) 30(all), aP(31, 0)   13.68   15.60   17.98  67.49  84.79  68.07 pr:   3281.31, r:    3281.31
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  94 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2:  95 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3:  96 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4:  97 34(sub) 34(all), aP(44, 0)   19.93   29.05   39.71 105.06  98.17 110.03 pr:  20168.26, r:   20168.26
UM TTTSOLUTION  5:  98 26(sub) 34(all), aP(31, 0)   26.44   33.84   34.19  75.88  77.10  85.94 pr:  28916.05, r:   28916.05
UM TTTSOLUTION  6:  99 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  7: 100 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
UM TTTSOLUTION  1: 101 25(sub) 34(all), aP(44, 0)   12.94   15.17   23.46 100.17 101.11  94.55 pr:   4418.18, r:    4418.18
UM TTTSOLUTION  2: 102 29(sub) 34(all), aP(44, 0)   13.01   14.74   26.77  95.48  93.66  90.29 pr:   5099.45, r:    5099.45
UM TTTSOLUTION  3: 103 32(sub) 34(all), aP(44, 0)   19.16   19.83   29.12 109.58  95.88  99.74 pr:  10122.16, r:   10122.16
UM TTTSOLUTION  4: 104 34(sub) 34(all), aP(44, 0)   19.93   29.05   39.71 105.06  98.17 110.03 pr:  20168.26, r:   20168.26
UM TTTSOLUTION  5: 105 26(sub) 34(all), aP(31, 0)   26.44   33.84   34.19  75.88  77.10  85.94 pr:  28916.05, r:   28916.05
UM TTTSOLUTION  6: 106 30(sub) 32(all), aP(31, 0)   19.24   21.15   24.47  76.97  71.88  65.29 pr:   8546.28, r:    8546.28
UM TTTSOLUTION  7: 107 35(sub) 32(all), aP(44, 0)   20.69   25.98   37.15 106.36  92.06 109.54 pr:  17868.73, r:   17868.73
Peak table: 98(sub) 98(all)
Best cell:    25 indexed, Niggli aP(44, 0):    12.94    15.17    23.46   100.17   101.11    94.55 prim:   4418.18, red:    4418.18
Make subset: 0.00001
Make T-vectors: 0.01039
Make unit cell: 0.31405
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 98 (total:98,skipped:0) (36.73%)
   UB - matrix:
      -0.001962    0.000078   -0.000231   (  0.000145    0.000015    0.000008 )
      -0.000071   -0.000073    0.001052   (  0.000036    0.000004    0.000002 )
       0.000322    0.001689    0.000275   (  0.000279    0.000029    0.000016 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.08(18)  14.81(6) 23.6(5)       
      96(1)     100(1)    91(1)   
      V = 4463(110) 
UB fit with 36 obs out of 98 (total:98,skipped:0) (36.73%)
   UB - matrix:
      -0.001943    0.000075   -0.000219   (  0.000026    0.000002    0.000016 )
      -0.000072   -0.000075    0.001051   (  0.000038    0.000003    0.000024 )
       0.000170    0.001703    0.000182   (  0.000037    0.000003    0.000023 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.08(18)  14.81(6) 23.6(5)       
      96(1)     100(1)    91(1)   
      V = 4463(110) 
UB fit with 34 obs out of 98 (total:98,skipped:0) (34.69%)
   UB - matrix:
      -0.002027    0.000078   -0.000271   (  0.000022    0.000002    0.000014 )
      -0.000188   -0.000071    0.000980   (  0.000034    0.000003    0.000021 )
       0.000185    0.001702    0.000191   (  0.000047    0.000003    0.000029 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.51(14)  14.85(9) 24.9(5)       
      97(2)     101(1)    91(1)   
      V = 4508(100) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 36 obs out of 98 (total:98,skipped:0) (36.73%)
   UB - matrix:
      -0.001943    0.000075   -0.000219   (  0.000026    0.000002    0.000016 )
      -0.000072   -0.000075    0.001051   (  0.000038    0.000003    0.000024 )
       0.000170    0.001703    0.000182   (  0.000037    0.000003    0.000023 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.08(18)  14.81(6) 23.6(5)       
      96(1)     100(1)    91(1)   
      V = 4463(110) 
   UB - matrix:
      -0.002027    0.000078   -0.000271   (  0.000022    0.000002    0.000014 )
      -0.000188   -0.000071    0.000980   (  0.000034    0.000003    0.000021 )
       0.000185    0.001702    0.000191   (  0.000047    0.000003    0.000029 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 98 (total:98,skipped:0) (34.69%)
    unit cell:
      12.51(14)  14.85(9) 24.9(5)       
      97(2)     101(1)    91(1)   
      V = 4508(100) 
   UB - matrix:
      -0.001984    0.000077   -0.000247   (  0.000039    0.000004    0.000025 )
      -0.000155   -0.000073    0.000998   (  0.000036    0.000004    0.000023 )
       0.000048    0.001711    0.000101   (  0.000039    0.000004    0.000025 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 89 (total:89,skipped:0) (24.72%)
    unit cell:
      12.8(2) 14.67(5) 24.7(6)       
      93(1)   100(2)    89(1)   
      V = 4553(130) 
   UB - matrix:
      -0.001987    0.000077   -0.000249   (  0.000031    0.000004    0.000020 )
      -0.000183   -0.000071    0.000981   (  0.000032    0.000004    0.000020 )
      -0.000018    0.001713    0.000060   (  0.000041    0.000005    0.000026 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 89 (total:89,skipped:0) (24.72%)
    unit cell:
      12.8(2) 14.64(5) 25.1(5)       
      91(2)   99(2)    87(1)   
      V = 4615(120) 
   UB - matrix:
      -0.001987    0.000077   -0.000249   (  0.000031    0.000004    0.000020 )
      -0.000183   -0.000071    0.000981   (  0.000032    0.000004    0.000020 )
      -0.000018    0.001713    0.000060   (  0.000041    0.000005    0.000026 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 89 (total:89,skipped:0) (24.72%)
    unit cell:
      12.8(2) 14.64(5) 25.1(5)       
      91(2)   99(2)    87(1)   
      V = 4615(120) 
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 14:54:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:55 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: 323 peaks in the peak location table
323 peak locations are merged to 91 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 91 unindexed peaks to the CrysAlis peak table (91 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:55 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...
88 peak differences on 57 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750495!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 26(all), aP(44, 0)    5.70   10.45   38.38  94.61  91.19  93.34 pr:   2274.65, r:    2274.65
UM TTTSOLUTION  2:   2 21(sub) 26(all), aP(44, 0)    6.37   10.92   37.99  93.87  94.18 102.63 pr:   2560.13, r:    2560.13
UM TTTSOLUTION  3:   3 20(sub) 26(all), aP(31, 0)   15.06   43.09   49.43  78.89  87.79  81.56 pr:  31131.64, r:   31131.64
UM TTTSOLUTION  4:   4 21(sub) 22(all), aP(31, 0)    5.12   10.29   12.34  70.20  89.62  87.26 pr:    611.78, r:     611.78
UM TTTSOLUTION  5:   5 18(sub) 22(all), aP(31, 0)    5.77   10.53   13.63  70.66  83.43  84.70 pr:    775.72, r:     775.72
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli aP(44, 0):     5.70    10.45    38.38    94.61    91.19    93.34 prim:   2274.65, red:    2274.65
UM TTTSOLUTION  1:   6 23(sub) 26(all), aP(44, 0)    5.70   10.45   38.38  94.61  91.19  93.34 pr:   2274.65, r:    2274.65
UM TTTSOLUTION  2:   7 21(sub) 26(all), aP(44, 0)    6.37   10.92   37.99  93.87  94.18 102.63 pr:   2560.13, r:    2560.13
UM TTTSOLUTION  3:   8 20(sub) 26(all), aP(31, 0)   15.06   43.09   49.43  78.89  87.79  81.56 pr:  31131.64, r:   31131.64
UM TTTSOLUTION  4:   9 21(sub) 22(all), aP(31, 0)    5.12   10.29   12.34  70.20  89.62  87.26 pr:    611.78, r:     611.78
UM TTTSOLUTION  5:  10 18(sub) 22(all), aP(31, 0)    5.77   10.53   13.63  70.66  83.43  84.70 pr:    775.72, r:     775.72
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli aP(44, 0):     5.70    10.45    38.38    94.61    91.19    93.34 prim:   2274.65, red:    2274.65
UM TTTSOLUTION  1:  11 23(sub) 26(all), aP(44, 0)    5.70   10.45   38.38  94.61  91.19  93.34 pr:   2274.65, r:    2274.65
UM TTTSOLUTION  2:  12 21(sub) 26(all), aP(44, 0)    6.37   10.92   37.99  93.87  94.18 102.63 pr:   2560.13, r:    2560.13
UM TTTSOLUTION  3:  13 20(sub) 26(all), aP(31, 0)   15.06   43.09   49.43  78.89  87.79  81.56 pr:  31131.64, r:   31131.64
UM TTTSOLUTION  4:  14 21(sub) 22(all), aP(31, 0)    5.12   10.29   12.34  70.20  89.62  87.26 pr:    611.78, r:     611.78
UM TTTSOLUTION  5:  15 18(sub) 22(all), aP(31, 0)    5.77   10.53   13.63  70.66  83.43  84.70 pr:    775.72, r:     775.72
UM TTTSOLUTION  6:  16 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
Peak table: 88(sub) 88(all)
Best cell:    23 indexed, Niggli aP(44, 0):     5.70    10.45    38.38    94.61    91.19    93.34 prim:   2274.65, red:    2274.65
UM TTTSOLUTION  1:  17 21(sub) 26(all), aP(44, 0)    6.37   10.92   37.99  93.87  94.18 102.63 pr:   2560.13, r:    2560.13
UM TTTSOLUTION  2:  18 20(sub) 26(all), aP(31, 0)   15.06   43.09   49.43  78.89  87.79  81.56 pr:  31131.64, r:   31131.64
UM TTTSOLUTION  3:  19 21(sub) 22(all), aP(31, 0)    5.12   10.29   12.34  70.20  89.62  87.26 pr:    611.78, r:     611.78
UM TTTSOLUTION  4:  20 18(sub) 22(all), aP(31, 0)    5.77   10.53   13.63  70.66  83.43  84.70 pr:    775.72, r:     775.72
UM TTTSOLUTION  5:  21 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
UM TTTSOLUTION  6:  22 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
UM TTTSOLUTION  7:  23 15(sub) 12(all), aP(44, 0)    7.93   20.16   55.33  92.08  91.71  90.50 pr:   8834.79, r:    8834.79
Peak table: 88(sub) 88(all)
Best cell:    21 indexed, Niggli aP(44, 0):     6.37    10.92    37.99    93.87    94.18   102.63 prim:   2560.13, red:    2560.13
UM TTTSOLUTION  1:  24 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
Peak table: 88(sub) 88(all)
Best cell:    22 indexed, Niggli aP(31, 0):    38.66    49.82    51.27    89.73    77.50    77.77 prim:  94122.98, red:   94122.98
UM TTTSOLUTION  1:  25 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  2:  26 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  3:  27 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
UM TTTSOLUTION  4:  28 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
UM TTTSOLUTION  5:  29 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    28.72    29.16    31.48   105.27    91.98   107.41 prim:  24083.97, red:   24083.97
UM TTTSOLUTION  1:  30 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  2:  31 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  3:  32 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
UM TTTSOLUTION  4:  33 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
UM TTTSOLUTION  5:  34 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    28.72    29.16    31.48   105.27    91.98   107.41 prim:  24083.97, red:   24083.97
UM TTTSOLUTION  1:  35 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  2:  36 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  3:  37 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
UM TTTSOLUTION  4:  38 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
UM TTTSOLUTION  5:  39 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    28.72    29.16    31.48   105.27    91.98   107.41 prim:  24083.97, red:   24083.97
UM TTTSOLUTION  1:  40 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  2:  41 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  3:  42 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
UM TTTSOLUTION  4:  43 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
UM TTTSOLUTION  5:  44 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    28.72    29.16    31.48   105.27    91.98   107.41 prim:  24083.97, red:   24083.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  2:  46 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  3:  47 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
UM TTTSOLUTION  4:  48 20(sub) 20(all), aP(44, 0)   24.27   34.06   35.76 107.46  96.29 100.19 pr:  27331.52, r:   27331.52
UM TTTSOLUTION  5:  49 22(sub) 20(all), aP(31, 0)   38.66   49.82   51.27  89.73  77.50  77.77 pr:  94122.98, r:   94122.98
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    28.72    29.16    31.48   105.27    91.98   107.41 prim:  24083.97, red:   24083.97
UM TTTSOLUTION  1:  50 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  2:  51 22(sub) 26(all), aP(44, 0)    5.42   38.39   41.73  94.80  92.32  90.40 pr:   8642.95, r:    8642.95
UM TTTSOLUTION  3:  52 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  4:  53 22(sub) 24(all), aP(31, 0)   37.22   39.94   41.70  85.16  72.18  73.59 pr:  56620.64, r:   56620.64
UM TTTSOLUTION  5:  54 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  6:  55 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  7:  56 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    29.60    35.21    38.04    98.70   104.75   105.81 prim:  35833.73, red:   35833.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  2:  58 22(sub) 26(all), aP(44, 0)    5.42   38.39   41.73  94.80  92.32  90.40 pr:   8642.95, r:    8642.95
UM TTTSOLUTION  3:  59 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  4:  60 22(sub) 24(all), aP(31, 0)   37.22   39.94   41.70  85.16  72.18  73.59 pr:  56620.64, r:   56620.64
UM TTTSOLUTION  5:  61 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  6:  62 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  7:  63 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    29.60    35.21    38.04    98.70   104.75   105.81 prim:  35833.73, red:   35833.73
UM TTTSOLUTION  1:  64 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  2:  65 22(sub) 26(all), aP(44, 0)    5.42   38.39   41.73  94.80  92.32  90.40 pr:   8642.95, r:    8642.95
UM TTTSOLUTION  3:  66 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  4:  67 22(sub) 24(all), aP(31, 0)   37.22   39.94   41.70  85.16  72.18  73.59 pr:  56620.64, r:   56620.64
UM TTTSOLUTION  5:  68 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  6:  69 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  7:  70 20(sub) 20(all), mI(20, 2)   21.36   44.67   41.84  89.76  94.69  90.84 pr:  19887.64, r:   39775.29
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    29.60    35.21    38.04    98.70   104.75   105.81 prim:  35833.73, red:   35833.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  2:  72 20(sub) 26(all), mC(37, 2)   83.51    5.78   38.36  90.39  94.85  89.66 pr:   9228.16, r:   18456.32
UM TTTSOLUTION  3:  73 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  4:  74 22(sub) 24(all), aP(31, 0)   37.22   39.94   41.70  85.16  72.18  73.59 pr:  56620.64, r:   56620.64
UM TTTSOLUTION  5:  75 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  6:  76 20(sub) 22(all), aP(44, 0)    5.77   10.46   25.75  93.10  95.04  93.53 pr:   1542.01, r:    1542.01
UM TTTSOLUTION  7:  77 21(sub) 22(all), aP(31, 0)   39.84   41.83   49.60  88.44  87.92  86.74 pr:  82442.44, r:   82442.44
Peak table: 88(sub) 88(all)
Best cell:    26 indexed, Niggli aP(44, 0):    29.60    35.21    38.04    98.70   104.75   105.81 prim:  35833.73, red:   35833.73
UM TTTSOLUTION  1:  78 30(sub) 30(all), aP(31, 0)   39.89   41.82   47.79  75.59  88.47  86.83 pr:  77093.59, r:   77093.59
UM TTTSOLUTION  2:  79 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  3:  80 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  4:  81 22(sub) 24(all), aP(31, 0)   37.22   39.94   41.70  85.16  72.18  73.59 pr:  56620.64, r:   56620.64
UM TTTSOLUTION  5:  82 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  6:  83 22(sub) 20(all), aP(44, 0)   31.06   37.70   38.38 104.77 104.90  91.95 pr:  41762.87, r:   41762.87
Peak table: 88(sub) 88(all)
Best cell:    30 indexed, Niggli aP(31, 0):    39.89    41.82    47.79    75.59    88.47    86.83 prim:  77093.59, red:   77093.59
UM TTTSOLUTION  1:  84 30(sub) 30(all), aP(31, 0)   39.89   41.82   47.79  75.59  88.47  86.83 pr:  77093.59, r:   77093.59
UM TTTSOLUTION  2:  85 32(sub) 28(all), aP(44, 0)   14.24   21.61   54.72  94.47  91.07  97.61 pr:  16631.43, r:   16631.43
UM TTTSOLUTION  3:  86 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  4:  87 26(sub) 26(all), aP(44, 0)   34.75   39.67   41.73  94.88 100.30  95.96 pr:  55967.45, r:   55967.45
UM TTTSOLUTION  5:  88 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  6:  89 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  7:  90 22(sub) 20(all), aP(44, 0)   31.06   37.70   38.38 104.77 104.90  91.95 pr:  41762.87, r:   41762.87
Peak table: 88(sub) 88(all)
Best cell:    30 indexed, Niggli aP(31, 0):    39.89    41.82    47.79    75.59    88.47    86.83 prim:  77093.59, red:   77093.59
UM TTTSOLUTION  1:  91 30(sub) 30(all), aP(31, 0)   39.89   41.82   47.79  75.59  88.47  86.83 pr:  77093.59, r:   77093.59
UM TTTSOLUTION  2:  92 32(sub) 28(all), aP(44, 0)   14.24   21.61   54.72  94.47  91.07  97.61 pr:  16631.43, r:   16631.43
UM TTTSOLUTION  3:  93 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  4:  94 26(sub) 26(all), aP(44, 0)   34.75   39.67   41.73  94.88 100.30  95.96 pr:  55967.45, r:   55967.45
UM TTTSOLUTION  5:  95 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  6:  96 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
UM TTTSOLUTION  7:  97 22(sub) 22(all), aP(31, 0)   26.19   28.29   28.54  85.32  82.61  64.71 pr:  18946.68, r:   18946.68
Peak table: 88(sub) 88(all)
Best cell:    30 indexed, Niggli aP(31, 0):    39.89    41.82    47.79    75.59    88.47    86.83 prim:  77093.59, red:   77093.59
UM TTTSOLUTION  1:  98 30(sub) 30(all), aP(31, 0)   39.89   41.82   47.79  75.59  88.47  86.83 pr:  77093.59, r:   77093.59
UM TTTSOLUTION  2:  99 32(sub) 28(all), aP(44, 0)   14.24   21.61   54.72  94.47  91.07  97.61 pr:  16631.43, r:   16631.43
UM TTTSOLUTION  3: 100 26(sub) 28(all), aP(44, 0)   29.60   35.21   38.04  98.70 104.75 105.81 pr:  35833.73, r:   35833.73
UM TTTSOLUTION  4: 101 22(sub) 26(all), aP(31, 0)    6.21   38.52   41.89  85.33  86.57  87.26 pr:   9961.23, r:    9961.23
UM TTTSOLUTION  5: 102 26(sub) 26(all), aP(44, 0)   34.75   39.67   41.73  94.88 100.30  95.96 pr:  55967.45, r:   55967.45
UM TTTSOLUTION  6: 103 26(sub) 24(all), aP(44, 0)   28.72   29.16   31.48 105.27  91.98 107.41 pr:  24083.97, r:   24083.97
UM TTTSOLUTION  7: 104 24(sub) 24(all), aP(44, 0)   39.86   41.80  108.14  91.43  91.29  93.09 pr: 179817.98, r:  179817.98
Peak table: 88(sub) 88(all)
Best cell:    30 indexed, Niggli aP(31, 0):    39.89    41.82    47.79    75.59    88.47    86.83 prim:  77093.59, red:   77093.59
Make subset: 0.00001
Make T-vectors: 0.01239
Make unit cell: 0.20750
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000016    0.000317    0.000381   (  0.000031    0.000004    0.000020 )
      -0.000204    0.000516   -0.000359   (  0.000032    0.000004    0.000020 )
      -0.000596   -0.000134    0.000141   (  0.000041    0.000005    0.000026 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.88(7) 41.82(19) 47.8(2)       
      75.6(4)  88.5(3)   86.8(3) 
      V = 77113(500) 
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000016    0.000317    0.000381   (  0.000001    0.000001    0.000003 )
      -0.000203    0.000516   -0.000359   (  0.000001    0.000001    0.000004 )
      -0.000596   -0.000134    0.000140   (  0.000001    0.000001    0.000003 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.88(7) 41.82(19) 47.8(2)       
      75.6(4)  88.5(3)   86.8(3) 
      V = 77113(500) 
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000016    0.000317    0.000381   (  0.000001    0.000001    0.000003 )
      -0.000203    0.000516   -0.000359   (  0.000001    0.000001    0.000004 )
      -0.000596   -0.000134    0.000140   (  0.000001    0.000001    0.000003 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.88(7) 41.82(19) 47.8(2)       
      75.6(4)  88.5(3)   86.8(3) 
      V = 77113(500) 
Primitive unit cell refinement
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000016    0.000317    0.000381   (  0.000001    0.000001    0.000003 )
      -0.000203    0.000516   -0.000359   (  0.000001    0.000001    0.000004 )
      -0.000596   -0.000134    0.000140   (  0.000001    0.000001    0.000003 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.88(7) 41.82(19) 47.8(2)       
      75.6(4)  88.5(3)   86.8(3) 
      V = 77113(500) 
   UB - matrix:
       0.000016    0.000317    0.000381   (  0.000001    0.000001    0.000003 )
      -0.000203    0.000516   -0.000359   (  0.000001    0.000001    0.000004 )
      -0.000596   -0.000134    0.000140   (  0.000001    0.000001    0.000003 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
    unit cell:
      39.88(7) 41.82(19) 47.8(2)       
      75.6(4)  88.5(3)   86.8(3) 
      V = 77113(500) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750495!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  2:   2 30(sub) 44(all), aP(31, 0)    6.40   10.56   21.82  82.50  83.84  74.32 pr:   1404.35, r:    1404.35
UM TTTSOLUTION  3:   3 34(sub) 43(all), aP(44, 0)   10.56   13.30   14.91  91.35 110.36 105.18 pr:   1879.06, r:    1879.06
UM TTTSOLUTION  4:   4 34(sub) 43(all), aP(31, 0)   13.33   14.88   19.78  89.82  73.30  88.69 pr:   3757.65, r:    3757.65
UM TTTSOLUTION  5:   5 27(sub) 43(all), aP(31, 0)   15.04   17.35   19.94  85.43  68.32  74.82 pr:   4667.42, r:    4667.42
UM TTTSOLUTION  6:   6 27(sub) 43(all), aP(31, 0)   13.22   24.71   38.60  80.03  86.89  77.15 pr:  12106.48, r:   12106.48
UM TTTSOLUTION  7:   7 30(sub) 40(all), aP(31, 0)   10.57   12.75   23.07  82.98  84.96  75.36 pr:   2979.79, r:    2979.79
Peak table: 91(sub) 91(all)
Best cell:    31 indexed, Niggli mC(39, 2):    19.77     7.48    13.27    90.83   106.52    89.86 prim:    939.73, red:    1879.46
UM TTTSOLUTION  1:   8 32(sub) 47(all), aP(31, 0)   10.55   15.13   15.13  81.41  87.11  76.40 pr:   2322.25, r:    2322.25
UM TTTSOLUTION  2:   9 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  3:  10 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  4:  11 34(sub) 43(all), aP(44, 0)   10.57   13.26   21.16  99.25  92.93 105.18 pr:   2811.36, r:    2811.36
UM TTTSOLUTION  5:  12 34(sub) 43(all), aP(31, 0)   13.33   14.88   19.78  89.82  73.30  88.69 pr:   3757.65, r:    3757.65
UM TTTSOLUTION  6:  13 27(sub) 43(all), aP(31, 0)   13.22   24.71   38.60  80.03  86.89  77.15 pr:  12106.48, r:   12106.48
UM TTTSOLUTION  7:  14 35(sub) 42(all), aP(31, 0)   13.35   21.03   24.69  77.35  77.44  80.70 pr:   6556.52, r:    6556.52
Peak table: 91(sub) 91(all)
Best cell:    32 indexed, Niggli aP(31, 0):    10.55    15.13    15.13    81.41    87.11    76.40 prim:   2322.25, red:    2322.25
UM TTTSOLUTION  1:  15 32(sub) 47(all), aP(31, 0)   10.55   15.13   15.13  81.41  87.11  76.40 pr:   2322.25, r:    2322.25
UM TTTSOLUTION  2:  16 32(sub) 45(all), aP(31, 0)    6.61   21.12   24.18  78.37  87.08  81.62 pr:   3268.66, r:    3268.66
UM TTTSOLUTION  3:  17 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  4:  18 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  5:  19 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  6:  20 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
UM TTTSOLUTION  7:  21 34(sub) 43(all), mP(33, 1)   13.25   14.94   19.76  90.15 106.49  89.10 pr:   3750.76, r:    3750.76
Peak table: 91(sub) 91(all)
Best cell:    32 indexed, Niggli aP(31, 0):    10.55    15.13    15.13    81.41    87.11    76.40 prim:   2322.25, red:    2322.25
UM TTTSOLUTION  1:  22 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  23 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  3:  24 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  4:  25 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  5:  26 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
UM TTTSOLUTION  6:  27 34(sub) 43(all), mP(33, 1)   13.25   14.94   19.76  90.15 106.49  89.10 pr:   3750.76, r:    3750.76
UM TTTSOLUTION  7:  28 32(sub) 43(all), aP(44, 0)   10.57   13.25   21.12  99.68  92.71 105.24 pr:   2800.92, r:    2800.92
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTTSOLUTION  1:  29 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  30 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  3:  31 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  4:  32 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  5:  33 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
UM TTTSOLUTION  6:  34 34(sub) 43(all), mP(33, 1)   13.25   14.94   19.76  90.15 106.49  89.10 pr:   3750.76, r:    3750.76
UM TTTSOLUTION  7:  35 32(sub) 43(all), aP(44, 0)   10.57   13.25   21.12  99.68  92.71 105.24 pr:   2800.92, r:    2800.92
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTTSOLUTION  1:  36 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  37 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  3:  38 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  4:  39 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  5:  40 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
UM TTTSOLUTION  6:  41 34(sub) 43(all), mP(33, 1)   13.25   14.94   19.76  90.15 106.49  89.10 pr:   3750.76, r:    3750.76
UM TTTSOLUTION  7:  42 32(sub) 43(all), aP(44, 0)   10.57   13.25   21.12  99.68  92.71 105.24 pr:   2800.92, r:    2800.92
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTTSOLUTION  1:  43 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  44 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  45 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  4:  46 31(sub) 43(all), mC(39, 2)   19.77    7.48   13.27  90.83 106.52  89.86 pr:    939.73, r:    1879.46
UM TTTSOLUTION  5:  47 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  6:  48 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
UM TTTSOLUTION  7:  49 34(sub) 43(all), mP(33, 1)   13.25   14.94   19.76  90.15 106.49  89.10 pr:   3750.76, r:    3750.76
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  51 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  52 29(sub) 44(all), aP(31, 0)   10.57   13.19   21.14  81.51  82.36  74.82 pr:   2799.74, r:    2799.74
UM TTTSOLUTION  4:  53 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  5:  54 38(sub) 43(all), mC(39, 2)   19.74    7.51   13.20  89.03 106.28  89.92 pr:    939.08, r:    1878.17
UM TTTSOLUTION  6:  55 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  7:  56 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTTSOLUTION  1:  57 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  58 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  59 29(sub) 44(all), aP(31, 0)   10.57   13.19   21.14  81.51  82.36  74.82 pr:   2799.74, r:    2799.74
UM TTTSOLUTION  4:  60 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  5:  61 38(sub) 43(all), mC(39, 2)   19.74    7.51   13.20  89.03 106.28  89.92 pr:    939.08, r:    1878.17
UM TTTSOLUTION  6:  62 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  7:  63 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  65 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  66 29(sub) 44(all), aP(31, 0)   10.57   13.19   21.14  81.51  82.36  74.82 pr:   2799.74, r:    2799.74
UM TTTSOLUTION  4:  67 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  5:  68 38(sub) 43(all), mC(39, 2)   19.74    7.51   13.20  89.03 106.28  89.92 pr:    939.08, r:    1878.17
UM TTTSOLUTION  6:  69 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  7:  70 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTTSOLUTION  1:  71 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  72 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  73 29(sub) 44(all), aP(31, 0)   10.57   13.19   21.14  81.51  82.36  74.82 pr:   2799.74, r:    2799.74
UM TTTSOLUTION  4:  74 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  5:  75 38(sub) 43(all), mC(39, 2)   19.74    7.51   13.20  89.03 106.28  89.92 pr:    939.08, r:    1878.17
UM TTTSOLUTION  6:  76 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  7:  77 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  79 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  80 29(sub) 44(all), aP(31, 0)   10.57   13.19   21.14  81.51  82.36  74.82 pr:   2799.74, r:    2799.74
UM TTTSOLUTION  4:  81 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  5:  82 38(sub) 43(all), mC(39, 2)   19.74    7.51   13.20  89.03 106.28  89.92 pr:    939.08, r:    1878.17
UM TTTSOLUTION  6:  83 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  7:  84 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
UM TTTSOLUTION  1:  85 30(sub) 46(all), mC(20, 2)   23.09   19.71   14.92  89.26 105.95  90.31 pr:   3263.62, r:    6527.25
UM TTTSOLUTION  2:  86 34(sub) 47(all), aP(44, 0)   13.20   14.89   24.15  91.68  92.77 101.47 pr:   4644.91, r:    4644.91
UM TTTSOLUTION  3:  87 29(sub) 44(all), aP(31, 0)   10.57   13.19   21.14  81.51  82.36  74.82 pr:   2799.74, r:    2799.74
UM TTTSOLUTION  4:  88 34(sub) 43(all), mI(41, 2)    6.61    7.48   18.98  90.11  93.06  89.19 pr:    468.38, r:     936.77
UM TTTSOLUTION  5:  89 38(sub) 43(all), mC(39, 2)   19.74    7.51   13.20  89.03 106.28  89.92 pr:    939.08, r:    1878.17
UM TTTSOLUTION  6:  90 28(sub) 43(all), mC(27, 2)   19.78    7.42   19.87  89.11 106.56  89.97 pr:   1397.24, r:    2794.48
UM TTTSOLUTION  7:  91 34(sub) 43(all), mP(33, 1)    6.62   14.98   18.98  90.09  93.04  89.01 pr:   1878.63, r:    1878.63
Peak table: 91(sub) 91(all)
Best cell:    30 indexed, Niggli mC(20, 2):    23.09    19.71    14.92    89.26   105.95    90.31 prim:   3263.62, red:    6527.25
Make subset: 0.00001
Make T-vectors: 0.01384
Make unit cell: 0.24725
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 46 obs out of 91 (total:91,skipped:0) (50.55%)
   UB - matrix:
       0.001362    0.000141    0.000658   (  0.000001    0.000001    0.000003 )
       0.001071   -0.000983   -0.001113   (  0.000001    0.000001    0.000004 )
       0.000248    0.001385   -0.001105   (  0.000001    0.000001    0.000003 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.94(7) 15.09(9) 15.21(8)       
      81.5(5)  77.7(4)  78.4(4)  
      V = 3263(30) 
UB fit with 46 obs out of 91 (total:91,skipped:0) (50.55%)
   UB - matrix:
       0.001361    0.000140    0.000661   (  0.000002    0.000007    0.000011 )
       0.001067   -0.000990   -0.001119   (  0.000002    0.000007    0.000011 )
       0.000246    0.001386   -0.001094   (  0.000003    0.000010    0.000016 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.94(7) 15.09(9) 15.21(8)       
      81.5(5)  77.7(4)  78.4(4)  
      V = 3263(30) 
UB fit with 46 obs out of 91 (total:91,skipped:0) (50.55%)
   UB - matrix:
       0.001361    0.000140    0.000661   (  0.000002    0.000007    0.000011 )
       0.001067   -0.000990   -0.001119   (  0.000002    0.000007    0.000011 )
       0.000246    0.001386   -0.001094   (  0.000003    0.000010    0.000016 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.94(7) 15.09(9) 15.21(8)       
      81.5(5)  77.7(4)  78.4(4)  
      V = 3263(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 46 obs out of 91 (total:91,skipped:0) (50.55%)
   UB - matrix:
       0.001361    0.000140    0.000661   (  0.000002    0.000007    0.000011 )
       0.001067   -0.000990   -0.001119   (  0.000002    0.000007    0.000011 )
       0.000246    0.001386   -0.001094   (  0.000003    0.000010    0.000016 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.94(7) 15.09(9) 15.21(8)       
      81.5(5)  77.7(4)  78.4(4)  
      V = 3263(30) 
   No constraint
   UB - matrix:
       0.000403   -0.000261   -0.001361   (  0.000008    0.000002    0.000002 )
      -0.001055    0.000065   -0.001067   (  0.000009    0.000002    0.000002 )
       0.000148    0.001240   -0.000246   (  0.000012    0.000003    0.000003 )
   M - matrix:
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000403   -0.000261   -0.001361   (  0.000008    0.000002    0.000002 )
      -0.001055    0.000065   -0.001067   (  0.000009    0.000002    0.000002 )
       0.000148    0.001240   -0.000246   (  0.000012    0.000003    0.000003 )
   M - matrix:
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 45 obs out of 91 (total:91,skipped:0) (49.45%)
    unit cell:
      22.91(13)  19.79(7) 14.93(7)       
      89.4(4)   105.8(5)  90.5(5)  
      V = 6512(50) 
    unit cell:
      24(1)   19.41(4) 14.70(7)       
      90.0   106(2)    90.0     
      V = 6512(300) 
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 14:54:55 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:55 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: 340 peaks in the peak location table
340 peak locations are merged to 95 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 95 unindexed peaks to the CrysAlis peak table (95 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:56 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...
88 peak differences on 61 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750496!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 88(sub) 88(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 24(sub) 28(all), aP(31, 0)   33.86   34.53   60.79  83.66  73.98  72.91 pr:  65267.26, r:   65267.26
Peak table: 88(sub) 88(all)
Best cell:    24 indexed, Niggli aP(31, 0):    33.86    34.53    60.79    83.66    73.98    72.91 prim:  65267.26, red:   65267.26
UM TTTSOLUTION  1:   2 24(sub) 28(all), aP(31, 0)   33.86   34.53   60.79  83.66  73.98  72.91 pr:  65267.26, r:   65267.26
UM TTTSOLUTION  2:   3 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
Peak table: 88(sub) 88(all)
Best cell:    24 indexed, Niggli aP(31, 0):    33.86    34.53    60.79    83.66    73.98    72.91 prim:  65267.26, red:   65267.26
UM TTTSOLUTION  1:   4 24(sub) 28(all), aP(31, 0)   33.86   34.53   60.79  83.66  73.98  72.91 pr:  65267.26, r:   65267.26
UM TTTSOLUTION  2:   5 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
Peak table: 88(sub) 88(all)
Best cell:    24 indexed, Niggli aP(31, 0):    33.86    34.53    60.79    83.66    73.98    72.91 prim:  65267.26, red:   65267.26
UM TTTSOLUTION  1:   6 24(sub) 28(all), aP(31, 0)   33.86   34.53   60.79  83.66  73.98  72.91 pr:  65267.26, r:   65267.26
UM TTTSOLUTION  2:   7 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
Peak table: 88(sub) 88(all)
Best cell:    24 indexed, Niggli aP(31, 0):    33.86    34.53    60.79    83.66    73.98    72.91 prim:  65267.26, red:   65267.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 24(sub) 28(all), aP(31, 0)   33.86   34.53   60.79  83.66  73.98  72.91 pr:  65267.26, r:   65267.26
UM TTTSOLUTION  2:   9 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
Peak table: 88(sub) 88(all)
Best cell:    24 indexed, Niggli aP(31, 0):    33.86    34.53    60.79    83.66    73.98    72.91 prim:  65267.26, red:   65267.26
UM TTTSOLUTION  1:  10 24(sub) 28(all), aP(31, 0)   33.86   34.53   60.79  83.66  73.98  72.91 pr:  65267.26, r:   65267.26
UM TTTSOLUTION  2:  11 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
Peak table: 88(sub) 88(all)
Best cell:    24 indexed, Niggli aP(31, 0):    33.86    34.53    60.79    83.66    73.98    72.91 prim:  65267.26, red:   65267.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 29(sub) 30(all), aP(31, 0)   39.63   40.08   41.72  69.11  85.15  83.28 pr:  61421.17, r:   61421.17
UM TTTSOLUTION  2:  13 30(sub) 28(all), aP(44, 0)   41.49   58.45   69.50 113.36  96.10 103.08 pr: 147073.65, r:  147073.65
UM TTTSOLUTION  3:  14 22(sub) 26(all), aP(31, 0)   20.93   21.52   34.35  77.67  77.06  66.29 pr:  13672.41, r:   13672.41
UM TTTSOLUTION  4:  15 26(sub) 26(all), aP(31, 0)   27.68   32.87   45.39  69.37  80.12  68.15 pr:  35833.86, r:   35833.86
UM TTTSOLUTION  5:  16 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
UM TTTSOLUTION  6:  17 27(sub) 26(all), aP(44, 0)   39.96   70.80   76.44  93.78  97.38  98.62 pr: 211216.99, r:  211216.99
UM TTTSOLUTION  7:  18 26(sub) 24(all), aP(44, 0)   38.97   41.47   57.83 107.02  91.10 102.00 pr:  87104.22, r:   87104.22
Peak table: 88(sub) 88(all)
Best cell:    29 indexed, Niggli aP(31, 0):    39.63    40.08    41.72    69.11    85.15    83.28 prim:  61421.17, red:   61421.17
UM TTTSOLUTION  1:  19 29(sub) 30(all), aP(31, 0)   39.63   40.08   41.72  69.11  85.15  83.28 pr:  61421.17, r:   61421.17
UM TTTSOLUTION  2:  20 30(sub) 28(all), aP(44, 0)   41.49   58.45   69.50 113.36  96.10 103.08 pr: 147073.65, r:  147073.65
UM TTTSOLUTION  3:  21 22(sub) 26(all), aP(31, 0)   20.93   21.52   34.35  77.67  77.06  66.29 pr:  13672.41, r:   13672.41
UM TTTSOLUTION  4:  22 26(sub) 26(all), aP(31, 0)   27.68   32.87   45.39  69.37  80.12  68.15 pr:  35833.86, r:   35833.86
UM TTTSOLUTION  5:  23 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
UM TTTSOLUTION  6:  24 27(sub) 26(all), aP(44, 0)   39.96   70.80   76.44  93.78  97.38  98.62 pr: 211216.99, r:  211216.99
UM TTTSOLUTION  7:  25 26(sub) 24(all), aP(44, 0)   38.97   41.47   57.83 107.02  91.10 102.00 pr:  87104.22, r:   87104.22
Peak table: 88(sub) 88(all)
Best cell:    29 indexed, Niggli aP(31, 0):    39.63    40.08    41.72    69.11    85.15    83.28 prim:  61421.17, red:   61421.17
UM TTTSOLUTION  1:  26 29(sub) 30(all), aP(31, 0)   39.63   40.08   41.72  69.11  85.15  83.28 pr:  61421.17, r:   61421.17
UM TTTSOLUTION  2:  27 30(sub) 28(all), aP(44, 0)   41.49   58.45   69.50 113.36  96.10 103.08 pr: 147073.65, r:  147073.65
UM TTTSOLUTION  3:  28 22(sub) 26(all), aP(31, 0)   20.93   21.52   34.35  77.67  77.06  66.29 pr:  13672.41, r:   13672.41
UM TTTSOLUTION  4:  29 26(sub) 26(all), aP(31, 0)   27.68   32.87   45.39  69.37  80.12  68.15 pr:  35833.86, r:   35833.86
UM TTTSOLUTION  5:  30 28(sub) 26(all), aP(44, 0)   33.91   34.95   41.75 105.15  99.86 106.65 pr:  44103.46, r:   44103.46
UM TTTSOLUTION  6:  31 27(sub) 26(all), aP(44, 0)   39.96   70.80   76.44  93.78  97.38  98.62 pr: 211216.99, r:  211216.99
UM TTTSOLUTION  7:  32 26(sub) 24(all), aP(44, 0)   38.97   41.47   57.83 107.02  91.10 102.00 pr:  87104.22, r:   87104.22
Peak table: 88(sub) 88(all)
Best cell:    29 indexed, Niggli aP(31, 0):    39.63    40.08    41.72    69.11    85.15    83.28 prim:  61421.17, red:   61421.17
UM TTTSOLUTION  1:  33 29(sub) 30(all), aP(31, 0)   39.63   40.08   41.72  69.11  85.15  83.28 pr:  61421.17, r:   61421.17
UM TTTSOLUTION  2:  34 30(sub) 30(all), aP(44, 0)   39.66   46.51   62.37 106.03 106.16  91.24 pr: 105587.33, r:  105587.33
UM TTTSOLUTION  3:  35 30(sub) 28(all), aP(31, 0)   15.72   32.34   33.79  68.52  85.01  85.01 pr:  15900.15, r:   15900.15
UM TTTSOLUTION  4:  36 32(sub) 28(all), aP(31, 0)   31.58   32.29   40.59  78.71  68.83  81.40 pr:  37714.05, r:   37714.05
UM TTTSOLUTION  5:  37 28(sub) 28(all), aP(31, 0)   34.54   36.04   46.30  83.31  73.16  62.18 pr:  48773.25, r:   48773.25
UM TTTSOLUTION  6:  38 30(sub) 28(all), aP(44, 0)   41.49   58.45   69.50 113.36  96.10 103.08 pr: 147073.65, r:  147073.65
UM TTTSOLUTION  7:  39 22(sub) 26(all), aP(31, 0)   20.93   21.52   34.35  77.67  77.06  66.29 pr:  13672.41, r:   13672.41
Peak table: 88(sub) 88(all)
Best cell:    29 indexed, Niggli aP(31, 0):    39.63    40.08    41.72    69.11    85.15    83.28 prim:  61421.17, red:   61421.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 29(sub) 30(all), aP(31, 0)   39.63   40.08   41.72  69.11  85.15  83.28 pr:  61421.17, r:   61421.17
UM TTTSOLUTION  2:  41 30(sub) 30(all), aP(44, 0)   39.66   46.51   62.37 106.03 106.16  91.24 pr: 105587.33, r:  105587.33
UM TTTSOLUTION  3:  42 30(sub) 30(all), aP(44, 0)   42.64   71.38   76.67  96.09  93.85 101.67 pr: 226283.04, r:  226283.04
UM TTTSOLUTION  4:  43 30(sub) 28(all), aP(31, 0)   15.72   32.34   33.79  68.52  85.01  85.01 pr:  15900.15, r:   15900.15
UM TTTSOLUTION  5:  44 32(sub) 28(all), aP(31, 0)   31.58   32.29   40.59  78.71  68.83  81.40 pr:  37714.05, r:   37714.05
UM TTTSOLUTION  6:  45 28(sub) 28(all), aP(31, 0)   34.54   36.04   46.30  83.31  73.16  62.18 pr:  48773.25, r:   48773.25
UM TTTSOLUTION  7:  46 30(sub) 28(all), aP(44, 0)   41.49   58.45   69.50 113.36  96.10 103.08 pr: 147073.65, r:  147073.65
Peak table: 88(sub) 88(all)
Best cell:    29 indexed, Niggli aP(31, 0):    39.63    40.08    41.72    69.11    85.15    83.28 prim:  61421.17, red:   61421.17
UM TTTSOLUTION  1:  47 29(sub) 30(all), aP(31, 0)   39.63   40.08   41.72  69.11  85.15  83.28 pr:  61421.17, r:   61421.17
UM TTTSOLUTION  2:  48 30(sub) 30(all), aP(44, 0)   39.66   46.51   62.37 106.03 106.16  91.24 pr: 105587.33, r:  105587.33
UM TTTSOLUTION  3:  49 30(sub) 30(all), aP(44, 0)   42.64   71.38   76.67  96.09  93.85 101.67 pr: 226283.04, r:  226283.04
UM TTTSOLUTION  4:  50 30(sub) 28(all), aP(31, 0)   15.72   32.34   33.79  68.52  85.01  85.01 pr:  15900.15, r:   15900.15
UM TTTSOLUTION  5:  51 32(sub) 28(all), aP(31, 0)   31.58   32.29   40.59  78.71  68.83  81.40 pr:  37714.05, r:   37714.05
UM TTTSOLUTION  6:  52 28(sub) 28(all), aP(31, 0)   34.54   36.04   46.30  83.31  73.16  62.18 pr:  48773.25, r:   48773.25
UM TTTSOLUTION  7:  53 30(sub) 28(all), aP(44, 0)   41.49   58.45   69.50 113.36  96.10 103.08 pr: 147073.65, r:  147073.65
Peak table: 88(sub) 88(all)
Best cell:    29 indexed, Niggli aP(31, 0):    39.63    40.08    41.72    69.11    85.15    83.28 prim:  61421.17, red:   61421.17
Make subset: 0.00001
Make T-vectors: 0.01075
Make unit cell: 0.15442
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000030   -0.000418    0.000612   (  0.000008    0.000002    0.000002 )
      -0.000251    0.000500    0.000201   (  0.000009    0.000002    0.000002 )
      -0.000587   -0.000167   -0.000022   (  0.000012    0.000003    0.000003 )
   M - matrix:
       0.000000   -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:
      39.6(6) 38.0(6) 41.8(5)       
      68(1)   85(1)   82(1)   
      V = 57670(1200) 
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000037   -0.000442    0.000622   (  0.000004    0.000013    0.000005 )
      -0.000261    0.000536    0.000186   (  0.000003    0.000011    0.000004 )
      -0.000584   -0.000176   -0.000018   (  0.000005    0.000018    0.000007 )
   M - matrix:
       0.000000   -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:
      39.6(6) 38.0(6) 41.8(5)       
      68(1)   85(1)   82(1)   
      V = 57670(1200) 
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000037   -0.000442    0.000622   (  0.000004    0.000013    0.000005 )
      -0.000261    0.000536    0.000186   (  0.000003    0.000011    0.000004 )
      -0.000584   -0.000176   -0.000018   (  0.000005    0.000018    0.000007 )
   M - matrix:
       0.000000   -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:
      39.6(6) 38.0(6) 41.8(5)       
      68(1)   85(1)   82(1)   
      V = 57670(1200) 
Primitive unit cell refinement
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
   UB - matrix:
       0.000037   -0.000442    0.000622   (  0.000004    0.000013    0.000005 )
      -0.000261    0.000536    0.000186   (  0.000003    0.000011    0.000004 )
      -0.000584   -0.000176   -0.000018   (  0.000005    0.000018    0.000007 )
   M - matrix:
       0.000000   -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:
      39.6(6) 38.0(6) 41.8(5)       
      68(1)   85(1)   82(1)   
      V = 57670(1200) 
   UB - matrix:
       0.000442   -0.000037   -0.000622   (  0.000013    0.000004    0.000005 )
      -0.000536    0.000261   -0.000186   (  0.000011    0.000003    0.000004 )
       0.000176    0.000584    0.000018   (  0.000018    0.000005    0.000007 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 88 (total:88,skipped:0) (34.09%)
    unit cell:
      38.0(6) 39.6(6) 41.8(5)       
      85(1)   68(1)   82(1)   
      V = 57670(1200) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750496!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 45(all), mI(41, 2)    6.46    7.61   19.00  89.71  93.45  90.33 pr:    466.11, r:     932.21
UM TTTSOLUTION  2:   2 34(sub) 46(all), aP(44, 0)   13.86   14.59   14.90 118.64 110.89  96.35 pr:   2321.73, r:    2321.73
UM TTTSOLUTION  3:   3 34(sub) 47(all), aP(31, 0)    6.49   10.73   14.83  69.45  78.53  74.72 pr:    926.23, r:     926.23
UM TTTSOLUTION  4:   4 29(sub) 45(all), aP(44, 0)   10.90   13.21   14.92 101.58 103.01 110.74 pr:   1862.42, r:    1862.42
UM TTTSOLUTION  5:   5 32(sub) 45(all), aP(44, 0)    6.46   15.28   28.78  97.93  93.08  90.16 pr:   2808.00, r:    2808.00
UM TTTSOLUTION  6:   6 33(sub) 44(all), aP(44, 0)   14.59   21.20   23.72  90.03 103.65 100.69 pr:   6995.22, r:    6995.22
UM TTTSOLUTION  7:   7 33(sub) 42(all), mC(41, 2)   57.00    7.64    6.46  89.84  93.13  89.70 pr:   1404.00, r:    2808.00
Peak table: 95(sub) 95(all)
Best cell:    35 indexed, Niggli mI(41, 2):     6.46     7.61    19.00    89.71    93.45    90.33 prim:    466.11, red:     932.21
UM TTTSOLUTION  1:   8 35(sub) 45(all), mI(41, 2)    6.46    7.61   19.00  89.71  93.45  90.33 pr:    466.11, r:     932.21
UM TTTSOLUTION  2:   9 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  3:  10 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  11 30(sub) 46(all), aP(31, 0)   21.08   23.73   25.77  82.60  84.39  80.95 pr:  12580.46, r:   12580.46
UM TTTSOLUTION  5:  12 34(sub) 46(all), aP(44, 0)   13.86   14.59   14.90 118.64 110.89  96.35 pr:   2321.73, r:    2321.73
UM TTTSOLUTION  6:  13 33(sub) 45(all), mC(39, 2)   19.74    7.45   13.14  89.60 106.24  89.92 pr:    927.57, r:    1855.13
UM TTTSOLUTION  7:  14 30(sub) 45(all), aP(44, 0)   13.85   16.34   17.83 108.95 101.21  92.07 pr:   3722.23, r:    3722.23
Peak table: 95(sub) 95(all)
Best cell:    35 indexed, Niggli mI(41, 2):     6.46     7.61    19.00    89.71    93.45    90.33 prim:    466.11, red:     932.21
UM TTTSOLUTION  1:  15 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  16 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  17 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  18 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  5:  19 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  6:  20 34(sub) 46(all), aP(44, 0)   13.86   14.59   14.90 118.64 110.89  96.35 pr:   2321.73, r:    2321.73
UM TTTSOLUTION  7:  21 29(sub) 46(all), aP(44, 0)   13.88   23.20   32.02  99.02  99.61 101.11 pr:   9782.20, r:    9782.20
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTTSOLUTION  1:  22 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  23 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  24 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  25 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  26 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  27 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  28 36(sub) 46(all), aP(31, 0)   10.23   10.55   14.50  71.85  75.86  83.70 pr:   1442.03, r:    1442.03
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTTSOLUTION  1:  29 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  30 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  31 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  32 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  33 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  34 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  35 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTTSOLUTION  1:  36 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  37 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  38 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  39 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  40 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  41 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  42 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  44 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  45 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  46 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  47 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  48 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  49 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTTSOLUTION  1:  50 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  51 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  52 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  53 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  54 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  55 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  56 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  58 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  59 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  60 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  61 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  62 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  63 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTTSOLUTION  1:  64 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  65 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  66 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  67 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  68 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  69 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  70 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  72 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  73 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  74 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  75 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  76 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  77 31(sub) 47(all), aP(44, 0)   13.88   23.19   32.02  98.99  99.60 101.15 pr:   9775.41, r:    9775.41
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
UM TTTSOLUTION  1:  78 40(sub) 49(all), aP(44, 0)   10.82   13.43   14.77 100.12 104.55 109.79 pr:   1874.66, r:    1874.66
UM TTTSOLUTION  2:  79 37(sub) 47(all), aP(31, 0)   10.84   13.20   21.28  79.10  80.85  69.55 pr:   2787.05, r:    2787.05
UM TTTSOLUTION  3:  80 37(sub) 47(all), aP(31, 0)    6.45   21.40   30.62  84.62  87.06  83.29 pr:   4175.26, r:    4175.26
UM TTTSOLUTION  4:  81 40(sub) 47(all), aP(31, 0)   13.21   15.05   29.49  79.74  87.14  78.28 pr:   5648.27, r:    5648.27
UM TTTSOLUTION  5:  82 37(sub) 47(all), aP(44, 0)   13.85   16.21   31.97  99.76  99.43  91.42 pr:   6966.47, r:    6966.47
UM TTTSOLUTION  6:  83 37(sub) 47(all), aP(31, 0)   13.19   21.03   30.63  84.06  86.90  81.83 pr:   8359.56, r:    8359.56
UM TTTSOLUTION  7:  84 30(sub) 46(all), aP(31, 0)   21.08   23.73   25.77  82.60  84.39  80.95 pr:  12580.46, r:   12580.46
Peak table: 95(sub) 95(all)
Best cell:    40 indexed, Niggli aP(44, 0):    10.82    13.43    14.77   100.12   104.55   109.79 prim:   1874.66, red:    1874.66
Make subset: 0.00001
Make T-vectors: 0.00959
Make unit cell: 0.26220
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 95 (total:95,skipped:0) (52.63%)
   UB - matrix:
       0.000567    0.000888    0.001779   (  0.000013    0.000004    0.000005 )
      -0.002002   -0.001603    0.000045   (  0.000011    0.000003    0.000004 )
       0.001586   -0.000968    0.000434   (  0.000018    0.000005    0.000007 )
   M - matrix:
       0.000007    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.85(12)  13.28(15)  14.87(11)       
      100.1(7)   103.8(8)   110(1)     
      V = 1877(30) 
UB fit with 50 obs out of 95 (total:95,skipped:0) (52.63%)
   UB - matrix:
       0.000544    0.000866    0.001765   (  0.000019    0.000018    0.000012 )
      -0.002020   -0.001621    0.000032   (  0.000018    0.000017    0.000011 )
       0.001543   -0.001009    0.000404   (  0.000025    0.000024    0.000016 )
   M - matrix:
       0.000007    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.85(12)  13.28(15)  14.87(11)       
      100.1(7)   103.8(8)   110(1)     
      V = 1877(30) 
UB fit with 49 obs out of 95 (total:95,skipped:0) (51.58%)
   UB - matrix:
       0.000541    0.000862    0.001762   (  0.000019    0.000018    0.000012 )
      -0.002027   -0.001628    0.000027   (  0.000016    0.000015    0.000010 )
       0.001536   -0.001017    0.000398   (  0.000024    0.000023    0.000015 )
   M - matrix:
       0.000007    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.86(11)  13.24(14)  14.90(10)       
      100.1(7)   103.7(7)   110.1(10)  
      V = 1875(30) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 50 obs out of 95 (total:95,skipped:0) (52.63%)
   UB - matrix:
       0.000544    0.000866    0.001765   (  0.000019    0.000018    0.000012 )
      -0.002020   -0.001621    0.000032   (  0.000018    0.000017    0.000011 )
       0.001543   -0.001009    0.000404   (  0.000025    0.000024    0.000016 )
   M - matrix:
       0.000007    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.85(12)  13.28(15)  14.87(11)       
      100.1(7)   103.8(8)   110(1)     
      V = 1877(30) 
   UB - matrix:
       0.000541    0.000862    0.001762   (  0.000019    0.000018    0.000012 )
      -0.002027   -0.001628    0.000027   (  0.000016    0.000015    0.000010 )
       0.001536   -0.001017    0.000398   (  0.000024    0.000023    0.000015 )
   M - matrix:
       0.000007    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 95 (total:95,skipped:0) (51.58%)
    unit cell:
       10.86(11)  13.24(14)  14.90(10)       
      100.1(7)   103.7(7)   110.1(10)  
      V = 1875(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 14:54:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:56 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: 357 peaks in the peak location table
357 peak locations are merged to 104 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 104 unindexed peaks to the CrysAlis peak table (104 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:57 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...
114 peak differences on 64 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750497!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 21(sub) 24(all), aP(31, 0)    4.66   10.02   13.19  71.57  82.23  88.21 pr:    578.66, r:     578.66
Peak table: 114(sub) 114(all)
Best cell:    21 indexed, Niggli aP(31, 0):     4.66    10.02    13.19    71.57    82.23    88.21 prim:    578.66, red:     578.66
UM TTTSOLUTION  1:   2 23(sub) 24(all), aP(44, 0)    6.02    8.92    9.76  94.62  91.51 102.06 pr:    510.37, r:     510.37
UM TTTSOLUTION  2:   3 24(sub) 24(all), aP(31, 0)    4.29   11.43   12.97  73.10  88.48  87.59 pr:    608.22, r:     608.22
Peak table: 114(sub) 114(all)
Best cell:    23 indexed, Niggli aP(44, 0):     6.02     8.92     9.76    94.62    91.51   102.06 prim:    510.37, red:     510.37
UM TTTSOLUTION  1:   4 23(sub) 24(all), aP(44, 0)    6.02    8.92    9.76  94.62  91.51 102.06 pr:    510.37, r:     510.37
UM TTTSOLUTION  2:   5 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  3:   6 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  4:   7 21(sub) 18(all), aP(44, 0)    3.51    7.66   10.99 100.76  98.47  96.37 pr:    284.25, r:     284.25
Peak table: 114(sub) 114(all)
Best cell:    23 indexed, Niggli aP(44, 0):     6.02     8.92     9.76    94.62    91.51   102.06 prim:    510.37, red:     510.37
UM TTTSOLUTION  1:   8 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:   9 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  10 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  11 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  12 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  13 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
UM TTTSOLUTION  7:  14 21(sub) 18(all), aP(44, 0)    3.51    7.66   10.99 100.76  98.47  96.37 pr:    284.25, r:     284.25
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTTSOLUTION  1:  15 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  16 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  17 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  18 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  19 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  20 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
UM TTTSOLUTION  7:  21 21(sub) 18(all), aP(44, 0)    3.51    7.66   10.99 100.76  98.47  96.37 pr:    284.25, r:     284.25
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTTSOLUTION  1:  22 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  23 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  24 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  25 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  26 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  27 25(sub) 20(all), aP(31, 0)    4.56    7.88   10.29  88.47  78.30  80.01 pr:    356.82, r:     356.82
UM TTTSOLUTION  7:  28 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTTSOLUTION  1:  29 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  30 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  31 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  32 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  33 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  34 25(sub) 20(all), aP(31, 0)    4.56    7.88   10.29  88.47  78.30  80.01 pr:    356.82, r:     356.82
UM TTTSOLUTION  7:  35 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  37 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  38 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  39 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  40 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  41 25(sub) 20(all), aP(31, 0)    4.56    7.88   10.29  88.47  78.30  80.01 pr:    356.82, r:     356.82
UM TTTSOLUTION  7:  42 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTTSOLUTION  1:  43 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  44 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  45 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  46 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  47 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  48 25(sub) 20(all), aP(31, 0)    4.56    7.88   10.29  88.47  78.30  80.01 pr:    356.82, r:     356.82
UM TTTSOLUTION  7:  49 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  51 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  52 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  4:  53 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  5:  54 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
UM TTTSOLUTION  6:  55 25(sub) 20(all), aP(31, 0)    4.56    7.88   10.29  88.47  78.30  80.01 pr:    356.82, r:     356.82
UM TTTSOLUTION  7:  56 21(sub) 20(all), aP(44, 0)    4.93   10.01   28.70  97.22  92.09  96.04 pr:   1394.83, r:    1394.83
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTTSOLUTION  1:  57 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  2:  58 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  3:  59 27(sub) 24(all), aP(44, 0)   11.52   15.41   18.07  98.79  94.22  91.94 pr:   3159.02, r:    3159.02
UM TTTSOLUTION  4:  60 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  5:  61 21(sub) 22(all), mP(35, 1)    8.57    5.21    9.76  90.46  95.91  90.67 pr:    433.49, r:     433.49
UM TTTSOLUTION  6:  62 24(sub) 22(all), aP(44, 0)   11.41   11.73   13.30  94.87  90.62 112.58 pr:   1635.75, r:    1635.75
UM TTTSOLUTION  7:  63 24(sub) 22(all), aP(31, 0)   26.98   31.51   44.24  74.04  78.65  68.05 pr:  33343.53, r:   33343.53
Peak table: 114(sub) 114(all)
Best cell:    29 indexed, Niggli aP(31, 0):    10.85    17.89    24.11    81.53    77.50    84.72 prim:   4511.23, red:    4511.23
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 36(sub) 32(all), aP(44, 0)   17.87   23.52   61.43  92.58  98.13 100.57 pr:  25051.07, r:   25051.07
UM TTTSOLUTION  2:  65 29(sub) 30(all), aP(31, 0)   10.85   17.89   24.11  81.53  77.50  84.72 pr:   4511.23, r:    4511.23
UM TTTSOLUTION  3:  66 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  4:  67 27(sub) 24(all), aP(44, 0)   11.52   15.41   18.07  98.79  94.22  91.94 pr:   3159.02, r:    3159.02
UM TTTSOLUTION  5:  68 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  6:  69 25(sub) 20(all), aP(31, 0)    4.56    7.88   10.29  88.47  78.30  80.01 pr:    356.82, r:     356.82
Peak table: 114(sub) 114(all)
Best cell:    36 indexed, Niggli aP(44, 0):    17.87    23.52    61.43    92.58    98.13   100.57 prim:  25051.07, red:   25051.07
UM TTTSOLUTION  1:  70 34(sub) 34(all), aP(44, 0)   12.09   14.76   25.21  91.22  98.92  99.83 pr:   4374.45, r:    4374.45
UM TTTSOLUTION  2:  71 36(sub) 32(all), aP(44, 0)   17.87   23.52   61.43  92.58  98.13 100.57 pr:  25051.07, r:   25051.07
UM TTTSOLUTION  3:  72 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  4:  73 29(sub) 24(all), mI(43, 2)   20.69   50.63   23.19  89.44  94.08  89.47 pr:  12115.49, r:   24230.97
UM TTTSOLUTION  5:  74 27(sub) 24(all), aP(44, 0)   11.52   15.41   18.07  98.79  94.22  91.94 pr:   3159.02, r:    3159.02
UM TTTSOLUTION  6:  75 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  7:  76 26(sub) 22(all), aP(31, 0)    4.85   21.71   26.89  79.43  86.41  84.19 pr:   2764.83, r:    2764.83
Peak table: 114(sub) 114(all)
Best cell:    34 indexed, Niggli aP(44, 0):    12.09    14.76    25.21    91.22    98.92    99.83 prim:   4374.45, red:    4374.45
UM TTTSOLUTION  1:  77 34(sub) 34(all), aP(44, 0)   12.09   14.76   25.21  91.22  98.92  99.83 pr:   4374.45, r:    4374.45
UM TTTSOLUTION  2:  78 36(sub) 32(all), aP(44, 0)   17.87   23.52   61.43  92.58  98.13 100.57 pr:  25051.07, r:   25051.07
UM TTTSOLUTION  3:  79 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  4:  80 29(sub) 24(all), mI(43, 2)   20.69   50.63   23.19  89.44  94.08  89.47 pr:  12115.49, r:   24230.97
UM TTTSOLUTION  5:  81 27(sub) 24(all), aP(44, 0)   11.52   15.41   18.07  98.79  94.22  91.94 pr:   3159.02, r:    3159.02
UM TTTSOLUTION  6:  82 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  7:  83 26(sub) 22(all), aP(31, 0)    4.85   21.71   26.89  79.43  86.41  84.19 pr:   2764.83, r:    2764.83
Peak table: 114(sub) 114(all)
Best cell:    34 indexed, Niggli aP(44, 0):    12.09    14.76    25.21    91.22    98.92    99.83 prim:   4374.45, red:    4374.45
UM TTTSOLUTION  1:  84 34(sub) 34(all), aP(44, 0)   12.09   14.76   25.21  91.22  98.92  99.83 pr:   4374.45, r:    4374.45
UM TTTSOLUTION  2:  85 36(sub) 32(all), aP(44, 0)   17.87   23.52   61.43  92.58  98.13 100.57 pr:  25051.07, r:   25051.07
UM TTTSOLUTION  3:  86 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  4:  87 29(sub) 24(all), mI(43, 2)   20.69   50.63   23.19  89.44  94.08  89.47 pr:  12115.49, r:   24230.97
UM TTTSOLUTION  5:  88 27(sub) 24(all), aP(44, 0)   11.52   15.41   18.07  98.79  94.22  91.94 pr:   3159.02, r:    3159.02
UM TTTSOLUTION  6:  89 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  7:  90 26(sub) 22(all), aP(31, 0)    4.85   21.71   26.89  79.43  86.41  84.19 pr:   2764.83, r:    2764.83
Peak table: 114(sub) 114(all)
Best cell:    34 indexed, Niggli aP(44, 0):    12.09    14.76    25.21    91.22    98.92    99.83 prim:   4374.45, red:    4374.45
UM TTTSOLUTION  1:  91 34(sub) 34(all), aP(44, 0)   12.09   14.76   25.21  91.22  98.92  99.83 pr:   4374.45, r:    4374.45
UM TTTSOLUTION  2:  92 36(sub) 32(all), aP(44, 0)   17.87   23.52   61.43  92.58  98.13 100.57 pr:  25051.07, r:   25051.07
UM TTTSOLUTION  3:  93 25(sub) 28(all), aP(44, 0)   10.74   22.16   24.19 115.86  95.00  91.15 pr:   5147.83, r:    5147.83
UM TTTSOLUTION  4:  94 29(sub) 24(all), mI(43, 2)   20.69   50.63   23.19  89.44  94.08  89.47 pr:  12115.49, r:   24230.97
UM TTTSOLUTION  5:  95 27(sub) 24(all), aP(44, 0)   11.52   15.41   18.07  98.79  94.22  91.94 pr:   3159.02, r:    3159.02
UM TTTSOLUTION  6:  96 29(sub) 24(all), aP(44, 0)   18.20   20.43   23.52 101.50  99.99  99.41 pr:   8258.33, r:    8258.33
UM TTTSOLUTION  7:  97 26(sub) 22(all), aP(31, 0)    4.85   21.71   26.89  79.43  86.41  84.19 pr:   2764.83, r:    2764.83
Peak table: 114(sub) 114(all)
Best cell:    34 indexed, Niggli aP(44, 0):    12.09    14.76    25.21    91.22    98.92    99.83 prim:   4374.45, red:    4374.45
Make subset: 0.00001
Make T-vectors: 0.01371
Make unit cell: 0.23051
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 114 (total:114,skipped:0) (22.81%)
   UB - matrix:
      -0.000393   -0.001609   -0.000411   (  0.000019    0.000018    0.000012 )
       0.001555   -0.000416    0.000681   (  0.000016    0.000015    0.000010 )
      -0.001408   -0.000472    0.000621   (  0.000024    0.000023    0.000015 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.89(15)  14.98(15)  26.5(3)       
      87.9(9)   105(1)     102(1)   
      V = 4079(80) 
UB fit with 26 obs out of 114 (total:114,skipped:0) (22.81%)
   UB - matrix:
      -0.000308   -0.001574   -0.000371   (  0.000027    0.000013    0.000013 )
       0.001735   -0.000342    0.000766   (  0.000035    0.000017    0.000017 )
      -0.001689   -0.000589    0.000489   (  0.000026    0.000012    0.000013 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.89(15)  14.98(15)  26.5(3)       
      87.9(9)   105(1)     102(1)   
      V = 4079(80) 
UB fit with 34 obs out of 114 (total:114,skipped:0) (29.82%)
   UB - matrix:
      -0.000308   -0.001574   -0.000371   (  0.000027    0.000013    0.000013 )
       0.001735   -0.000342    0.000766   (  0.000035    0.000017    0.000017 )
      -0.001689   -0.000589    0.000489   (  0.000026    0.000012    0.000013 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.63(14)  15.11(17)  26.8(4)       
      87(1)     107(1)     103(1)   
      V = 3997(80) 
Primitive unit cell refinement
UB fit with 26 obs out of 114 (total:114,skipped:0) (22.81%)
   UB - matrix:
      -0.000308   -0.001574   -0.000371   (  0.000027    0.000013    0.000013 )
       0.001735   -0.000342    0.000766   (  0.000035    0.000017    0.000017 )
      -0.001689   -0.000589    0.000489   (  0.000026    0.000012    0.000013 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.89(15)  14.98(15)  26.5(3)       
      87.9(9)   105(1)     102(1)   
      V = 4079(80) 
   UB - matrix:
      -0.000077   -0.001566    0.000363   (  0.000014    0.000015    0.000015 )
      -0.000976   -0.000337   -0.000771   (  0.000014    0.000015    0.000014 )
       0.002212   -0.000614   -0.000461   (  0.000011    0.000012    0.000011 )
   M - matrix:
       0.000006   -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 34 obs out of 114 (total:114,skipped:0) (29.82%)
    unit cell:
      10.73(9) 15.01(16) 26.1(3)       
      87.5(9)  82.4(8)   77.1(8) 
      V = 4069(70) 
   UB - matrix:
      -0.000064   -0.001574    0.000379   (  0.000016    0.000019    0.000018 )
      -0.000959   -0.000371   -0.000742   (  0.000010    0.000011    0.000011 )
       0.002206   -0.000591   -0.000479   (  0.000014    0.000017    0.000016 )
   M - matrix:
       0.000006   -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 42 obs out of 104 (total:104,skipped:0) (40.38%)
    unit cell:
      10.81(11) 14.92(18) 26.5(3)        
      87(1)     80.3(9)   77.8(10) 
      V = 4116(70) 
   UB - matrix:
      -0.000069   -0.001564    0.000371   (  0.000015    0.000016    0.000015 )
      -0.000955   -0.000374   -0.000740   (  0.000008    0.000009    0.000009 )
       0.002221   -0.000608   -0.000463   (  0.000013    0.000014    0.000013 )
   M - matrix:
       0.000006   -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 44 obs out of 104 (total:104,skipped:0) (42.31%)
    unit cell:
      10.76(9) 14.96(16) 26.8(2)       
      87.3(9)  80.9(8)   77.4(8) 
      V = 4159(60) 
   UB - matrix:
      -0.000041   -0.001569    0.000381   (  0.000010    0.000011    0.000011 )
      -0.000946   -0.000378   -0.000734   (  0.000006    0.000007    0.000007 )
       0.002209   -0.000606   -0.000468   (  0.000010    0.000012    0.000011 )
   M - matrix:
       0.000006   -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 49 obs out of 104 (total:104,skipped:0) (47.12%)
    unit cell:
      10.86(8) 14.96(11) 26.8(2)       
      86.6(6)  80.5(6)   76.8(6) 
      V = 4176(40) 
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 14:54:57 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:57 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: 371 peaks in the peak location table
371 peak locations are merged to 109 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 109 unindexed peaks to the CrysAlis peak table (109 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:57 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...
112 peak differences on 67 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750497!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 112(sub) 112(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.04006
Make unit cell: 0.02980
Primitive unit cell refinement
UB fit with 30 obs out of 112 (total:112,skipped:0) (26.79%)
   UB - matrix:
      -0.000308   -0.001574   -0.000371   (  0.000010    0.000011    0.000011 )
       0.001735   -0.000342    0.000766   (  0.000006    0.000007    0.000007 )
      -0.001689   -0.000589    0.000489   (  0.000010    0.000012    0.000011 )
   M - matrix:
       0.000007    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.52(15)  15.19(19)  27.0(4)       
      86(1)     108(1)     104(1)   
      V = 3985(90) 
   UB - matrix:
      -0.000090   -0.001554    0.000351   (  0.000016    0.000017    0.000017 )
      -0.000982   -0.000332   -0.000776   (  0.000017    0.000018    0.000017 )
       0.002233   -0.000634   -0.000440   (  0.000011    0.000011    0.000011 )
   M - matrix:
       0.000006   -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 30 obs out of 112 (total:112,skipped:0) (26.79%)
    unit cell:
      10.63(10) 15.07(18) 26.4(4)       
      88(1)     83.6(10)  76.7(9) 
      V = 4083(80) 
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 1726750497!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 51(all), mC(41, 2)   38.02   15.16    6.55  89.36  92.98  89.56 pr:   1885.26, r:    3770.52
UM TTTSOLUTION  2:   2 32(sub) 51(all), aP(44, 0)   13.85   17.84   19.85  94.21 105.04 100.98 pr:   4609.96, r:    4609.96
UM TTTSOLUTION  3:   3 31(sub) 50(all), mC(41, 2)   37.98   15.29   13.00  89.81  93.41  89.76 pr:   3766.21, r:    7532.41
UM TTTSOLUTION  4:   4 36(sub) 50(all), aP(44, 0)    9.87   13.76   18.01 100.81  96.30 103.65 pr:   2305.36, r:    2305.36
UM TTTSOLUTION  5:   5 31(sub) 50(all), aP(44, 0)   13.82   21.66   41.81  97.45  90.70 105.66 pr:  11937.09, r:   11937.09
UM TTTSOLUTION  6:   6 40(sub) 50(all), aP(44, 0)   21.71   31.14   32.75 102.97  99.28 104.13 pr:  20371.31, r:   20371.31
UM TTTSOLUTION  7:   7 33(sub) 48(all), aP(31, 0)   18.62   19.93   21.74  88.42  85.97  67.86 pr:   7451.93, r:    7451.93
Peak table: 109(sub) 109(all)
Best cell:    37 indexed, Niggli mC(41, 2):    38.02    15.16     6.55    89.36    92.98    89.56 prim:   1885.26, red:    3770.52
UM TTTSOLUTION  1:   8 33(sub) 51(all), mI(41, 2)    6.59    7.45   18.98  90.18  93.06  89.19 pr:    465.49, r:     930.98
UM TTTSOLUTION  2:   9 41(sub) 51(all), mI(39, 2)   13.26    7.38   19.69  89.41 106.17  89.03 pr:    925.51, r:    1851.02
UM TTTSOLUTION  3:  10 39(sub) 51(all), aP(31, 0)   13.78   14.51   15.19  73.32  73.73  86.16 pr:   2792.63, r:    2792.63
UM TTTSOLUTION  4:  11 33(sub) 50(all), mC(39, 2)   27.94    7.69   22.38  90.40 100.74  89.76 pr:   2360.39, r:    4720.78
UM TTTSOLUTION  5:  12 31(sub) 50(all), aP(44, 0)   13.82   21.66   41.81  97.45  90.70 105.66 pr:  11937.09, r:   11937.09
UM TTTSOLUTION  6:  13 40(sub) 50(all), aP(44, 0)   21.71   31.14   32.75 102.97  99.28 104.13 pr:  20371.31, r:   20371.31
UM TTTSOLUTION  7:  14 35(sub) 49(all), aP(44, 0)   15.06   19.78   32.77  97.37  94.12 104.48 pr:   9319.87, r:    9319.87
Peak table: 109(sub) 109(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.45    18.98    90.18    93.06    89.19 prim:    465.49, red:     930.98
UM TTTSOLUTION  1:  15 33(sub) 51(all), mI(41, 2)    6.59    7.45   18.98  90.18  93.06  89.19 pr:    465.49, r:     930.98
UM TTTSOLUTION  2:  16 41(sub) 51(all), mI(39, 2)   13.26    7.38   19.69  89.41 106.17  89.03 pr:    925.51, r:    1851.02
UM TTTSOLUTION  3:  17 39(sub) 51(all), aP(31, 0)   13.78   14.51   15.19  73.32  73.73  86.16 pr:   2792.63, r:    2792.63
UM TTTSOLUTION  4:  18 33(sub) 50(all), mC(39, 2)   27.94    7.69   22.38  90.40 100.74  89.76 pr:   2360.39, r:    4720.78
UM TTTSOLUTION  5:  19 31(sub) 50(all), aP(44, 0)   13.82   21.66   41.81  97.45  90.70 105.66 pr:  11937.09, r:   11937.09
UM TTTSOLUTION  6:  20 40(sub) 50(all), aP(44, 0)   21.71   31.14   32.75 102.97  99.28 104.13 pr:  20371.31, r:   20371.31
UM TTTSOLUTION  7:  21 35(sub) 49(all), aP(44, 0)   15.06   19.78   32.77  97.37  94.12 104.48 pr:   9319.87, r:    9319.87
Peak table: 109(sub) 109(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.45    18.98    90.18    93.06    89.19 prim:    465.49, red:     930.98
UM TTTSOLUTION  1:  22 36(sub) 55(all), aP(31, 0)   14.50   20.76   21.71  68.10  87.23  81.23 pr:   5990.93, r:    5990.93
UM TTTSOLUTION  2:  23 36(sub) 52(all), aP(31, 0)   10.06   10.55   14.56  71.87  72.87  84.13 pr:   1403.75, r:    1403.75
UM TTTSOLUTION  3:  24 41(sub) 52(all), aP(44, 0)   10.01   10.56   17.90  95.96  94.65  95.31 pr:   1865.35, r:    1865.35
UM TTTSOLUTION  4:  25 39(sub) 52(all), aP(31, 0)   21.67   21.78   23.14  73.35  65.17  72.81 pr:   9299.03, r:    9299.03
UM TTTSOLUTION  5:  26 40(sub) 51(all), mI(41, 2)    6.56    7.50   18.98  90.06  93.27  89.64 pr:    466.25, r:     932.51
UM TTTSOLUTION  6:  27 41(sub) 51(all), mI(39, 2)   13.26    7.38   19.69  89.41 106.17  89.03 pr:    925.51, r:    1851.02
UM TTTSOLUTION  7:  28 35(sub) 51(all), aP(31, 0)   14.49   15.12   23.75  81.97  74.93  67.67 pr:   4643.07, r:    4643.07
Peak table: 109(sub) 109(all)
Best cell:    36 indexed, Niggli aP(31, 0):    14.50    20.76    21.71    68.10    87.23    81.23 prim:   5990.93, red:    5990.93
UM TTTSOLUTION  1:  29 36(sub) 55(all), aP(31, 0)   14.50   20.76   21.71  68.10  87.23  81.23 pr:   5990.93, r:    5990.93
UM TTTSOLUTION  2:  30 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  3:  31 36(sub) 52(all), aP(31, 0)   10.06   10.55   14.56  71.87  72.87  84.13 pr:   1403.75, r:    1403.75
UM TTTSOLUTION  4:  32 41(sub) 52(all), aP(44, 0)   10.01   10.56   17.90  95.96  94.65  95.31 pr:   1865.35, r:    1865.35
UM TTTSOLUTION  5:  33 39(sub) 52(all), aP(31, 0)   21.67   21.78   23.14  73.35  65.17  72.81 pr:   9299.03, r:    9299.03
UM TTTSOLUTION  6:  34 40(sub) 51(all), mI(41, 2)    6.56    7.50   18.98  90.06  93.27  89.64 pr:    466.25, r:     932.51
UM TTTSOLUTION  7:  35 41(sub) 51(all), mI(39, 2)   13.26    7.38   19.69  89.41 106.17  89.03 pr:    925.51, r:    1851.02
Peak table: 109(sub) 109(all)
Best cell:    36 indexed, Niggli aP(31, 0):    14.50    20.76    21.71    68.10    87.23    81.23 prim:   5990.93, red:    5990.93
UM TTTSOLUTION  1:  36 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  2:  37 36(sub) 55(all), aP(31, 0)   14.50   20.76   21.71  68.10  87.23  81.23 pr:   5990.93, r:    5990.93
UM TTTSOLUTION  3:  38 30(sub) 55(all), aP(44, 0)   14.82   19.05   19.74 116.36  90.63 108.89 pr:   4645.83, r:    4645.83
UM TTTSOLUTION  4:  39 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5:  40 39(sub) 52(all), aP(31, 0)   21.67   21.78   23.14  73.35  65.17  72.81 pr:   9299.03, r:    9299.03
UM TTTSOLUTION  6:  41 40(sub) 51(all), mI(41, 2)    6.56    7.50   18.98  90.06  93.27  89.64 pr:    466.25, r:     932.51
UM TTTSOLUTION  7:  42 41(sub) 51(all), mI(39, 2)   13.26    7.38   19.69  89.41 106.17  89.03 pr:    925.51, r:    1851.02
Peak table: 109(sub) 109(all)
Best cell:    42 indexed, Niggli aP(44, 0):    13.87    14.91    19.79    90.66   101.91   110.80 prim:   3726.36, red:    3726.36
UM TTTSOLUTION  1:  43 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  2:  44 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  3:  45 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  4:  46 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  5:  47 33(sub) 52(all), aP(44, 0)   14.52   21.27   21.31  99.76  95.32  91.94 pr:   6449.57, r:    6449.57
UM TTTSOLUTION  6:  48 39(sub) 52(all), aP(31, 0)   21.67   21.78   23.14  73.35  65.17  72.81 pr:   9299.03, r:    9299.03
UM TTTSOLUTION  7:  49 40(sub) 51(all), mI(41, 2)    6.56    7.50   18.98  90.06  93.27  89.64 pr:    466.25, r:     932.51
Peak table: 109(sub) 109(all)
Best cell:    39 indexed, Niggli aP(44, 0):    10.85    13.15    14.90   100.25   103.83   110.29 prim:   1855.56, red:    1855.56
UM TTTSOLUTION  1:  50 40(sub) 53(all), mI(27, 2)   14.68    6.54   20.20  90.68 107.81  90.58 pr:    923.48, r:    1846.97
UM TTTSOLUTION  2:  51 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  52 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  4:  53 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  5:  54 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  6:  55 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  7:  56 39(sub) 52(all), aP(31, 0)   21.67   21.78   23.14  73.35  65.17  72.81 pr:   9299.03, r:    9299.03
Peak table: 109(sub) 109(all)
Best cell:    40 indexed, Niggli mI(27, 2):    14.68     6.54    20.20    90.68   107.81    90.58 prim:    923.48, red:    1846.97
UM TTTSOLUTION  1:  57 40(sub) 53(all), mI(27, 2)   14.68    6.54   20.20  90.68 107.81  90.58 pr:    923.48, r:    1846.97
UM TTTSOLUTION  2:  58 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  59 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  4:  60 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  5:  61 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  6:  62 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  7:  63 39(sub) 52(all), aP(31, 0)   21.67   21.78   23.14  73.35  65.17  72.81 pr:   9299.03, r:    9299.03
Peak table: 109(sub) 109(all)
Best cell:    40 indexed, Niggli mI(27, 2):    14.68     6.54    20.20    90.68   107.81    90.58 prim:    923.48, red:    1846.97
UM TTTSOLUTION  1:  64 40(sub) 53(all), mI(27, 2)   14.68    6.54   20.20  90.68 107.81  90.58 pr:    923.48, r:    1846.97
UM TTTSOLUTION  2:  65 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  66 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  4:  67 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  5:  68 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  6:  69 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  7:  70 39(sub) 51(all), mI(41, 2)    6.56    7.50   18.98  90.09  93.25  89.61 pr:    466.05, r:     932.10
Peak table: 109(sub) 109(all)
Best cell:    40 indexed, Niggli mI(27, 2):    14.68     6.54    20.20    90.68   107.81    90.58 prim:    923.48, red:    1846.97
UM TTTSOLUTION  1:  71 40(sub) 53(all), mI(27, 2)   14.68    6.54   20.20  90.68 107.81  90.58 pr:    923.48, r:    1846.97
UM TTTSOLUTION  2:  72 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  73 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  4:  74 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  5:  75 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  6:  76 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  7:  77 39(sub) 51(all), mI(41, 2)    6.56    7.50   18.98  90.09  93.25  89.61 pr:    466.05, r:     932.10
Peak table: 109(sub) 109(all)
Best cell:    40 indexed, Niggli mI(27, 2):    14.68     6.54    20.20    90.68   107.81    90.58 prim:    923.48, red:    1846.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 40(sub) 53(all), mI(27, 2)   14.68    6.54   20.20  90.68 107.81  90.58 pr:    923.48, r:    1846.97
UM TTTSOLUTION  2:  79 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  80 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  4:  81 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  5:  82 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  6:  83 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  7:  84 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
Peak table: 109(sub) 109(all)
Best cell:    40 indexed, Niggli mI(27, 2):    14.68     6.54    20.20    90.68   107.81    90.58 prim:    923.48, red:    1846.97
UM TTTSOLUTION  1:  85 40(sub) 53(all), mI(27, 2)   14.68    6.54   20.20  90.68 107.81  90.58 pr:    923.48, r:    1846.97
UM TTTSOLUTION  2:  86 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  87 39(sub) 54(all), aP(44, 0)   10.85   13.15   14.90 100.25 103.83 110.29 pr:   1855.56, r:    1855.56
UM TTTSOLUTION  4:  88 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  5:  89 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  6:  90 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  7:  91 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
Peak table: 109(sub) 109(all)
Best cell:    40 indexed, Niggli mI(27, 2):    14.68     6.54    20.20    90.68   107.81    90.58 prim:    923.48, red:    1846.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  92 43(sub) 55(all), aP(44, 0)   10.86   13.16   14.93 100.15 103.53 110.36 pr:   1866.42, r:    1866.42
UM TTTSOLUTION  2:  93 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3:  94 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  4:  95 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5:  96 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  6:  97 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
UM TTTSOLUTION  7:  98 41(sub) 51(all), mI(41, 2)    6.51    7.55   18.99  89.87  93.30  90.04 pr:    465.77, r:     931.53
Peak table: 109(sub) 109(all)
Best cell:    43 indexed, Niggli aP(44, 0):    10.86    13.16    14.93   100.15   103.53   110.36 prim:   1866.42, red:    1866.42
UM TTTSOLUTION  1:  99 43(sub) 55(all), aP(44, 0)   10.86   13.16   14.93 100.15 103.53 110.36 pr:   1866.42, r:    1866.42
UM TTTSOLUTION  2: 100 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3: 101 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  4: 102 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5: 103 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  6: 104 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
UM TTTSOLUTION  7: 105 41(sub) 51(all), mI(41, 2)    6.51    7.55   18.99  89.87  93.30  90.04 pr:    465.77, r:     931.53
Peak table: 109(sub) 109(all)
Best cell:    43 indexed, Niggli aP(44, 0):    10.86    13.16    14.93   100.15   103.53   110.36 prim:   1866.42, red:    1866.42
UM TTTSOLUTION  1: 106 43(sub) 55(all), aP(44, 0)   10.86   13.16   14.93 100.15 103.53 110.36 pr:   1866.42, r:    1866.42
UM TTTSOLUTION  2: 107 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3: 108 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  4: 109 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5: 110 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  6: 111 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
UM TTTSOLUTION  7: 112 41(sub) 51(all), mI(41, 2)    6.51    7.55   18.99  89.87  93.30  90.04 pr:    465.77, r:     931.53
Peak table: 109(sub) 109(all)
Best cell:    43 indexed, Niggli aP(44, 0):    10.86    13.16    14.93   100.15   103.53   110.36 prim:   1866.42, red:    1866.42
UM TTTSOLUTION  1: 113 43(sub) 55(all), aP(44, 0)   10.86   13.16   14.93 100.15 103.53 110.36 pr:   1866.42, r:    1866.42
UM TTTSOLUTION  2: 114 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3: 115 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  4: 116 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5: 117 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  6: 118 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
UM TTTSOLUTION  7: 119 41(sub) 51(all), mI(41, 2)    6.51    7.55   18.99  89.87  93.30  90.04 pr:    465.77, r:     931.53
Peak table: 109(sub) 109(all)
Best cell:    43 indexed, Niggli aP(44, 0):    10.86    13.16    14.93   100.15   103.53   110.36 prim:   1866.42, red:    1866.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 120 43(sub) 55(all), aP(44, 0)   10.86   13.16   14.93 100.15 103.53 110.36 pr:   1866.42, r:    1866.42
UM TTTSOLUTION  2: 121 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3: 122 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  4: 123 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5: 124 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  6: 125 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
UM TTTSOLUTION  7: 126 41(sub) 51(all), mI(41, 2)    6.51    7.55   18.99  89.87  93.30  90.04 pr:    465.77, r:     931.53
Peak table: 109(sub) 109(all)
Best cell:    43 indexed, Niggli aP(44, 0):    10.86    13.16    14.93   100.15   103.53   110.36 prim:   1866.42, red:    1866.42
UM TTTSOLUTION  1: 127 43(sub) 55(all), aP(44, 0)   10.86   13.16   14.93 100.15 103.53 110.36 pr:   1866.42, r:    1866.42
UM TTTSOLUTION  2: 128 38(sub) 55(all), aP(31, 0)   14.50   20.60   21.64  68.61  87.54  81.33 pr:   5948.82, r:    5948.82
UM TTTSOLUTION  3: 129 42(sub) 53(all), aP(44, 0)   13.87   14.91   19.79  90.66 101.91 110.80 pr:   3726.36, r:    3726.36
UM TTTSOLUTION  4: 130 41(sub) 53(all), aP(31, 0)   13.24   21.13   27.94  86.70  81.42  74.17 pr:   7432.19, r:    7432.19
UM TTTSOLUTION  5: 131 40(sub) 52(all), aP(31, 0)   13.71   14.51   15.24  73.76  73.92  86.35 pr:   2797.59, r:    2797.59
UM TTTSOLUTION  6: 132 46(sub) 52(all), aP(31, 0)   10.66   14.42   22.99  79.04  80.01  71.70 pr:   3267.28, r:    3267.28
UM TTTSOLUTION  7: 133 41(sub) 51(all), mI(41, 2)    6.51    7.55   18.99  89.87  93.30  90.04 pr:    465.77, r:     931.53
Peak table: 109(sub) 109(all)
Best cell:    43 indexed, Niggli aP(44, 0):    10.86    13.16    14.93   100.15   103.53   110.36 prim:   1866.42, red:    1866.42
Make subset: 0.00001
Make T-vectors: 0.01426
Make unit cell: 0.40685
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.000536    0.000859    0.001760   (  0.000016    0.000017    0.000017 )
      -0.002041   -0.001643    0.000017   (  0.000017    0.000018    0.000017 )
       0.001522   -0.001031    0.000390   (  0.000011    0.000011    0.000011 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.87(10)  13.20(12)  14.92(9)       
      100.1(6)   103.5(6)   110.2(8)  
      V = 1874(20) 
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.000535    0.000858    0.001760   (  0.000015    0.000015    0.000010 )
      -0.002031   -0.001633    0.000025   (  0.000013    0.000013    0.000009 )
       0.001525   -0.001027    0.000392   (  0.000021    0.000020    0.000014 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.87(10)  13.20(12)  14.92(9)       
      100.1(6)   103.5(6)   110.2(8)  
      V = 1874(20) 
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.000535    0.000858    0.001760   (  0.000015    0.000015    0.000010 )
      -0.002031   -0.001633    0.000025   (  0.000013    0.000013    0.000009 )
       0.001525   -0.001027    0.000392   (  0.000021    0.000020    0.000014 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.87(10)  13.20(12)  14.92(9)       
      100.1(6)   103.5(6)   110.2(8)  
      V = 1874(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
   UB - matrix:
       0.000535    0.000858    0.001760   (  0.000015    0.000015    0.000010 )
      -0.002031   -0.001633    0.000025   (  0.000013    0.000013    0.000009 )
       0.001525   -0.001027    0.000392   (  0.000021    0.000020    0.000014 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.87(10)  13.20(12)  14.92(9)       
      100.1(6)   103.5(6)   110.2(8)  
      V = 1874(20) 
   UB - matrix:
       0.000535    0.000858    0.001760   (  0.000015    0.000015    0.000010 )
      -0.002031   -0.001633    0.000025   (  0.000013    0.000013    0.000009 )
       0.001525   -0.001027    0.000392   (  0.000021    0.000020    0.000014 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 109 (total:109,skipped:0) (50.46%)
    unit cell:
       10.87(10)  13.20(12)  14.92(9)       
      100.1(6)   103.5(6)   110.2(8)  
      V = 1874(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 14:54:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 384 peaks in the peak location table
384 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 14:54:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
116 peak differences on 69 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750498!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 116(sub) 116(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05300
Make unit cell: 0.04075
Primitive unit cell refinement
UB fit with 28 obs out of 116 (total:116,skipped:0) (24.14%)
   UB - matrix:
       0.000507    0.000837    0.001742   (  0.000015    0.000014    0.000010 )
      -0.002024   -0.001631    0.000029   (  0.000011    0.000010    0.000007 )
       0.001506   -0.001040    0.000387   (  0.000013    0.000012    0.000009 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.92(6)  13.17(8)  14.98(9)       
      99.6(5)  103.1(5)  110.2(5)  
      V = 1898(19) 
   UB - matrix:
       0.000507    0.000837    0.001742   (  0.000015    0.000014    0.000010 )
      -0.002024   -0.001631    0.000029   (  0.000011    0.000010    0.000007 )
       0.001506   -0.001040    0.000387   (  0.000013    0.000012    0.000009 )
   M - matrix:
       0.000007    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 116 (total:116,skipped:0) (24.14%)
    unit cell:
      10.92(6)  13.17(8)  14.98(9)       
      99.6(5)  103.1(5)  110.2(5)  
      V = 1898(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 1726750498!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 56(all), aP(31, 0)    6.60   10.59   14.88  69.29  79.75  74.31 pr:    932.99, r:     932.99
UM TTTSOLUTION  2:   2 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  3:   3 44(sub) 54(all), aP(31, 0)   10.57   14.38   23.03  78.94  79.63  70.73 pr:   3215.45, r:    3215.45
UM TTTSOLUTION  4:   4 42(sub) 53(all), mI(41, 2)    6.43    7.62   18.99  90.24  93.59  89.11 pr:    463.96, r:     927.93
UM TTTSOLUTION  5:   5 38(sub) 53(all), aP(44, 0)   10.89   14.92   17.38  97.75  93.78  97.58 pr:   2762.76, r:    2762.76
UM TTTSOLUTION  6:   6 34(sub) 50(all), aP(31, 0)   10.85   21.22   22.82  85.00  86.93  78.27 pr:   5119.36, r:    5119.36
UM TTTSOLUTION  7:   7 40(sub) 49(all), aP(44, 0)    6.58   10.59   34.99  94.53  93.95 105.48 pr:   2332.75, r:    2332.75
Peak table: 113(sub) 113(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.60    10.59    14.88    69.29    79.75    74.31 prim:    932.99, red:     932.99
UM TTTSOLUTION  1:   8 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  2:   9 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  3:  10 44(sub) 54(all), aP(31, 0)   10.57   14.38   23.03  78.94  79.63  70.73 pr:   3215.45, r:    3215.45
UM TTTSOLUTION  4:  11 42(sub) 53(all), mI(41, 2)    6.43    7.62   18.99  90.24  93.59  89.11 pr:    463.96, r:     927.93
UM TTTSOLUTION  5:  12 38(sub) 53(all), aP(44, 0)   10.89   14.92   17.38  97.75  93.78  97.58 pr:   2762.76, r:    2762.76
UM TTTSOLUTION  6:  13 42(sub) 52(all), mI(39, 2)   12.48    8.54   19.52  89.31 104.22  89.50 pr:   1007.94, r:    2015.88
UM TTTSOLUTION  7:  14 43(sub) 52(all), aP(31, 0)   10.85   13.49   27.66  80.03  88.08  70.94 pr:   3766.75, r:    3766.75
Peak table: 113(sub) 113(all)
Best cell:    42 indexed, Niggli aP(31, 0):     6.55    10.58    21.11    83.06    82.79    74.80 prim:   1395.54, red:    1395.54
UM TTTSOLUTION  1:  15 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  2:  16 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  3:  17 44(sub) 54(all), aP(31, 0)   10.57   14.38   23.03  78.94  79.63  70.73 pr:   3215.45, r:    3215.45
UM TTTSOLUTION  4:  18 42(sub) 53(all), mI(41, 2)    6.43    7.62   18.99  90.24  93.59  89.11 pr:    463.96, r:     927.93
UM TTTSOLUTION  5:  19 38(sub) 53(all), aP(44, 0)   10.89   14.92   17.38  97.75  93.78  97.58 pr:   2762.76, r:    2762.76
UM TTTSOLUTION  6:  20 42(sub) 52(all), mI(39, 2)   12.48    8.54   19.52  89.31 104.22  89.50 pr:   1007.94, r:    2015.88
UM TTTSOLUTION  7:  21 43(sub) 52(all), aP(31, 0)   10.85   13.49   27.66  80.03  88.08  70.94 pr:   3766.75, r:    3766.75
Peak table: 113(sub) 113(all)
Best cell:    42 indexed, Niggli aP(31, 0):     6.55    10.58    21.11    83.06    82.79    74.80 prim:   1395.54, red:    1395.54
UM TTTSOLUTION  1:  22 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  2:  23 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  3:  24 44(sub) 54(all), aP(31, 0)   10.57   14.38   23.03  78.94  79.63  70.73 pr:   3215.45, r:    3215.45
UM TTTSOLUTION  4:  25 42(sub) 53(all), mI(41, 2)    6.43    7.62   18.99  90.24  93.59  89.11 pr:    463.96, r:     927.93
UM TTTSOLUTION  5:  26 38(sub) 53(all), aP(44, 0)   10.89   14.92   17.38  97.75  93.78  97.58 pr:   2762.76, r:    2762.76
UM TTTSOLUTION  6:  27 42(sub) 52(all), mI(39, 2)   12.48    8.54   19.52  89.31 104.22  89.50 pr:   1007.94, r:    2015.88
UM TTTSOLUTION  7:  28 43(sub) 52(all), aP(31, 0)   10.85   13.49   27.66  80.03  88.08  70.94 pr:   3766.75, r:    3766.75
Peak table: 113(sub) 113(all)
Best cell:    42 indexed, Niggli aP(31, 0):     6.55    10.58    21.11    83.06    82.79    74.80 prim:   1395.54, red:    1395.54
UM TTTSOLUTION  1:  29 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  2:  30 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  3:  31 44(sub) 54(all), aP(31, 0)   10.57   14.38   23.03  78.94  79.63  70.73 pr:   3215.45, r:    3215.45
UM TTTSOLUTION  4:  32 42(sub) 53(all), mI(41, 2)    6.43    7.62   18.99  90.24  93.59  89.11 pr:    463.96, r:     927.93
UM TTTSOLUTION  5:  33 38(sub) 53(all), aP(44, 0)   10.89   14.92   17.38  97.75  93.78  97.58 pr:   2762.76, r:    2762.76
UM TTTSOLUTION  6:  34 42(sub) 52(all), mI(39, 2)   12.48    8.54   19.52  89.31 104.22  89.50 pr:   1007.94, r:    2015.88
UM TTTSOLUTION  7:  35 43(sub) 52(all), aP(31, 0)   10.85   13.49   27.66  80.03  88.08  70.94 pr:   3766.75, r:    3766.75
Peak table: 113(sub) 113(all)
Best cell:    42 indexed, Niggli aP(31, 0):     6.55    10.58    21.11    83.06    82.79    74.80 prim:   1395.54, red:    1395.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  2:  37 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  38 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  4:  39 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  5:  40 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
UM TTTSOLUTION  6:  41 44(sub) 54(all), aP(31, 0)   10.57   14.38   23.03  78.94  79.63  70.73 pr:   3215.45, r:    3215.45
UM TTTSOLUTION  7:  42 42(sub) 53(all), mI(41, 2)    6.43    7.62   18.99  90.24  93.59  89.11 pr:    463.96, r:     927.93
Peak table: 113(sub) 113(all)
Best cell:    46 indexed, Niggli aP(44, 0):    10.91    13.48    14.59   100.77   104.38   108.52 prim:   1886.46, red:    1886.46
UM TTTSOLUTION  1:  43 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  2:  44 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  45 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  4:  46 44(sub) 55(all), aP(31, 0)    6.60   10.59   14.89  69.30  79.76  74.40 pr:    933.34, r:     933.34
UM TTTSOLUTION  5:  47 42(sub) 55(all), aP(31, 0)    6.55   10.58   21.11  83.06  82.79  74.80 pr:   1395.54, r:    1395.54
UM TTTSOLUTION  6:  48 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  7:  49 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
Peak table: 113(sub) 113(all)
Best cell:    46 indexed, Niggli aP(44, 0):    10.91    13.48    14.59   100.77   104.38   108.52 prim:   1886.46, red:    1886.46
UM TTTSOLUTION  1:  50 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  2:  51 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  52 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  4:  53 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  5:  54 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
UM TTTSOLUTION  6:  55 42(sub) 53(all), mI(41, 2)    6.55    7.50   18.98  90.07  93.28  89.60 pr:    465.50, r:     931.00
UM TTTSOLUTION  7:  56 44(sub) 53(all), mI(39, 2)   13.07    7.55   19.72  89.99 106.03  89.51 pr:    934.85, r:    1869.70
Peak table: 113(sub) 113(all)
Best cell:    46 indexed, Niggli aP(44, 0):    10.91    13.48    14.59   100.77   104.38   108.52 prim:   1886.46, red:    1886.46
UM TTTSOLUTION  1:  57 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  2:  58 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  59 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  4:  60 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  5:  61 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
UM TTTSOLUTION  6:  62 42(sub) 53(all), mI(41, 2)    6.55    7.50   18.98  90.07  93.28  89.60 pr:    465.50, r:     931.00
UM TTTSOLUTION  7:  63 44(sub) 53(all), mI(39, 2)   13.07    7.55   19.72  89.99 106.03  89.51 pr:    934.85, r:    1869.70
Peak table: 113(sub) 113(all)
Best cell:    46 indexed, Niggli aP(44, 0):    10.91    13.48    14.59   100.77   104.38   108.52 prim:   1886.46, red:    1886.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  2:  65 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  66 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  4:  67 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  5:  68 41(sub) 54(all), aP(31, 0)   10.01   10.61   14.38  71.19  74.46  83.50 pr:   1391.48, r:    1391.48
UM TTTSOLUTION  6:  69 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
UM TTTSOLUTION  7:  70 42(sub) 53(all), mI(41, 2)    6.55    7.50   18.98  90.07  93.28  89.60 pr:    465.50, r:     931.00
Peak table: 113(sub) 113(all)
Best cell:    46 indexed, Niggli aP(44, 0):    10.91    13.48    14.59   100.77   104.38   108.52 prim:   1886.46, red:    1886.46
UM TTTSOLUTION  1:  71 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  2:  72 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  73 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  4:  74 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  5:  75 41(sub) 54(all), aP(31, 0)   10.01   10.61   14.38  71.19  74.46  83.50 pr:   1391.48, r:    1391.48
UM TTTSOLUTION  6:  76 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
UM TTTSOLUTION  7:  77 42(sub) 53(all), mI(41, 2)    6.55    7.50   18.98  90.07  93.28  89.60 pr:    465.50, r:     931.00
Peak table: 113(sub) 113(all)
Best cell:    46 indexed, Niggli aP(44, 0):    10.91    13.48    14.59   100.77   104.38   108.52 prim:   1886.46, red:    1886.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 45(sub) 56(all), aP(31, 0)    6.55   10.68   14.97  70.67  80.04  74.69 pr:    947.69, r:     947.69
UM TTTSOLUTION  2:  79 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  80 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  4:  81 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  5:  82 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  6:  83 41(sub) 54(all), aP(31, 0)   10.01   10.61   14.38  71.19  74.46  83.50 pr:   1391.48, r:    1391.48
UM TTTSOLUTION  7:  84 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
Peak table: 113(sub) 113(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.55    10.68    14.97    70.67    80.04    74.69 prim:    947.69, red:     947.69
UM TTTSOLUTION  1:  85 45(sub) 56(all), aP(31, 0)    6.55   10.68   14.97  70.67  80.04  74.69 pr:    947.69, r:     947.69
UM TTTSOLUTION  2:  86 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  87 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  4:  88 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  5:  89 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  6:  90 41(sub) 54(all), aP(31, 0)   10.01   10.61   14.38  71.19  74.46  83.50 pr:   1391.48, r:    1391.48
UM TTTSOLUTION  7:  91 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
Peak table: 113(sub) 113(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.55    10.68    14.97    70.67    80.04    74.69 prim:    947.69, red:     947.69
UM TTTSOLUTION  1:  92 45(sub) 56(all), aP(31, 0)    6.55   10.68   14.97  70.67  80.04  74.69 pr:    947.69, r:     947.69
UM TTTSOLUTION  2:  93 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3:  94 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  4:  95 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  5:  96 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  6:  97 41(sub) 54(all), aP(31, 0)   10.01   10.61   14.38  71.19  74.46  83.50 pr:   1391.48, r:    1391.48
UM TTTSOLUTION  7:  98 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
Peak table: 113(sub) 113(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.55    10.68    14.97    70.67    80.04    74.69 prim:    947.69, red:     947.69
UM TTTSOLUTION  1:  99 45(sub) 56(all), aP(31, 0)    6.55   10.68   14.97  70.67  80.04  74.69 pr:    947.69, r:     947.69
UM TTTSOLUTION  2: 100 48(sub) 58(all), aP(31, 0)   13.90   14.92   24.80  72.71  77.35  73.78 pr:   4663.95, r:    4663.95
UM TTTSOLUTION  3: 101 46(sub) 57(all), aP(44, 0)   10.91   13.48   14.59 100.77 104.38 108.52 pr:   1886.46, r:    1886.46
UM TTTSOLUTION  4: 102 46(sub) 56(all), aP(44, 0)   13.92   14.89   19.76  90.50 101.56 110.52 pr:   3742.69, r:    3742.69
UM TTTSOLUTION  5: 103 45(sub) 55(all), aP(31, 0)   13.91   16.25   24.84  87.35  87.05  89.11 pr:   5603.95, r:    5603.95
UM TTTSOLUTION  6: 104 41(sub) 54(all), aP(31, 0)   10.01   10.61   14.38  71.19  74.46  83.50 pr:   1391.48, r:    1391.48
UM TTTSOLUTION  7: 105 45(sub) 54(all), aP(44, 0)    6.57   14.99   28.74  97.07  93.51  90.63 pr:   2804.08, r:    2804.08
Peak table: 113(sub) 113(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.55    10.68    14.97    70.67    80.04    74.69 prim:    947.69, red:     947.69
Make subset: 0.00001
Make T-vectors: 0.01207
Make unit cell: 0.29508
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 113 (total:113,skipped:0) (49.56%)
   UB - matrix:
       0.001163    0.000510   -0.001747   (  0.000015    0.000014    0.000010 )
      -0.001226   -0.002022   -0.000030   (  0.000011    0.000010    0.000007 )
      -0.003618    0.001477   -0.000366   (  0.000013    0.000012    0.000009 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(4) 10.60(7) 14.90(9)       
      69.6(6)  79.9(5)  74.4(6)  
      V = 937(9) 
UB fit with 56 obs out of 113 (total:113,skipped:0) (49.56%)
   UB - matrix:
       0.001184    0.000537   -0.001761   (  0.000015    0.000015    0.000010 )
      -0.001231   -0.002028   -0.000027   (  0.000014    0.000014    0.000009 )
      -0.003580    0.001524   -0.000392   (  0.000020    0.000021    0.000014 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(4) 10.60(7) 14.90(9)       
      69.6(6)  79.9(5)  74.4(6)  
      V = 937(9) 
UB fit with 56 obs out of 113 (total:113,skipped:0) (49.56%)
   UB - matrix:
       0.001184    0.000537   -0.001761   (  0.000015    0.000015    0.000010 )
      -0.001231   -0.002028   -0.000027   (  0.000014    0.000014    0.000009 )
      -0.003580    0.001524   -0.000392   (  0.000020    0.000021    0.000014 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(4) 10.60(7) 14.90(9)       
      69.6(6)  79.9(5)  74.4(6)  
      V = 937(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 113 (total:113,skipped:0) (49.56%)
   UB - matrix:
       0.001184    0.000537   -0.001761   (  0.000015    0.000015    0.000010 )
      -0.001231   -0.002028   -0.000027   (  0.000014    0.000014    0.000009 )
      -0.003580    0.001524   -0.000392   (  0.000020    0.000021    0.000014 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(4) 10.60(7) 14.90(9)       
      69.6(6)  79.9(5)  74.4(6)  
      V = 937(9) 
   UB - matrix:
       0.001184    0.000537   -0.001761   (  0.000015    0.000015    0.000010 )
      -0.001231   -0.002028   -0.000027   (  0.000014    0.000014    0.000009 )
      -0.003580    0.001524   -0.000392   (  0.000020    0.000021    0.000014 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 113 (total:113,skipped:0) (49.56%)
    unit cell:
       6.60(4) 10.60(7) 14.90(9)       
      69.6(6)  79.9(5)  74.4(6)  
      V = 937(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 14:54:59 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:54:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 402 peaks in the peak location table
402 peak locations are merged to 119 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 119 unindexed peaks to the CrysAlis peak table (119 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:54:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 peak differences on 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 1726750499!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05592
Make unit cell: 0.03748
Primitive unit cell refinement
UB fit with 26 obs out of 122 (total:122,skipped:0) (21.31%)
   UB - matrix:
       0.001166    0.000507   -0.001742   (  0.000015    0.000016    0.000011 )
      -0.001229   -0.002029   -0.000029   (  0.000016    0.000018    0.000012 )
      -0.003585    0.001500   -0.000384   (  0.000013    0.000015    0.000010 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(3) 10.62(8) 14.98(9)       
      70.5(6)  80.3(5)  74.6(5)  
      V = 949(10) 
   UB - matrix:
       0.001159    0.000492   -0.001734   (  0.000023    0.000025    0.000017 )
      -0.001226   -0.002022   -0.000033   (  0.000017    0.000019    0.000013 )
      -0.003577    0.001515   -0.000393   (  0.000022    0.000024    0.000017 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 122 (total:122,skipped:0) (22.95%)
    unit cell:
       6.61(5) 10.62(9) 15.00(14)       
      70.7(8)  80.7(7)  74.3(7)   
      V = 955(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 1726750499!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 40(sub) 59(all), aP(31, 0)   10.56   13.18   28.11  81.46  86.42  74.45 pr:   3725.45, r:    3725.45
UM TTTSOLUTION  2:   2 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  3:   3 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:   4 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  5:   5 41(sub) 54(all), mC(39, 2)   19.67    7.55   13.16  89.02 105.99  89.97 pr:    938.32, r:    1876.65
UM TTTSOLUTION  6:   6 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:   7 42(sub) 54(all), aP(31, 0)   10.83   21.27   21.35  77.74  77.83  87.33 pr:   4696.12, r:    4696.12
Peak table: 119(sub) 119(all)
Best cell:    40 indexed, Niggli aP(31, 0):    10.56    13.18    28.11    81.46    86.42    74.45 prim:   3725.45, red:    3725.45
UM TTTSOLUTION  1:   8 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  2:   9 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  3:  10 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  4:  11 41(sub) 54(all), mC(39, 2)   19.67    7.55   13.16  89.02 105.99  89.97 pr:    938.32, r:    1876.65
UM TTTSOLUTION  5:  12 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  6:  13 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
UM TTTSOLUTION  7:  14 45(sub) 54(all), aP(31, 0)   10.84   13.28   28.12  81.14  88.27  69.71 pr:   3750.18, r:    3750.18
Peak table: 119(sub) 119(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.56     7.57    18.98    90.26    93.38    89.05 prim:    470.46, red:     940.93
UM TTTSOLUTION  1:  15 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  2:  16 43(sub) 56(all), aP(44, 0)   10.60   16.19   18.08 109.65  95.17 102.67 pr:   2806.71, r:    2806.71
UM TTTSOLUTION  3:  17 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  18 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  5:  19 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  20 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  21 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.56     7.57    18.98    90.26    93.38    89.05 prim:    470.46, red:     940.93
UM TTTSOLUTION  1:  22 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  2:  23 43(sub) 56(all), aP(44, 0)   10.60   16.19   18.08 109.65  95.17 102.67 pr:   2806.71, r:    2806.71
UM TTTSOLUTION  3:  24 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  25 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  5:  26 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  27 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  28 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.56     7.57    18.98    90.26    93.38    89.05 prim:    470.46, red:     940.93
UM TTTSOLUTION  1:  29 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  2:  30 43(sub) 56(all), aP(44, 0)   10.60   16.19   18.08 109.65  95.17 102.67 pr:   2806.71, r:    2806.71
UM TTTSOLUTION  3:  31 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  32 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  5:  33 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  34 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  35 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.56     7.57    18.98    90.26    93.38    89.05 prim:    470.46, red:     940.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  2:  37 43(sub) 56(all), aP(44, 0)   10.60   16.19   18.08 109.65  95.17 102.67 pr:   2806.71, r:    2806.71
UM TTTSOLUTION  3:  38 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  39 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  5:  40 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  41 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  42 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.56     7.57    18.98    90.26    93.38    89.05 prim:    470.46, red:     940.93
UM TTTSOLUTION  1:  43 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  2:  44 43(sub) 56(all), aP(44, 0)   10.60   16.19   18.08 109.65  95.17 102.67 pr:   2806.71, r:    2806.71
UM TTTSOLUTION  3:  45 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  46 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  5:  47 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  48 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  49 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.56     7.57    18.98    90.26    93.38    89.05 prim:    470.46, red:     940.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  2:  51 50(sub) 57(all), aP(31, 0)   13.14   15.11   29.53  79.47  87.23  78.62 pr:   5653.92, r:    5653.92
UM TTTSOLUTION  3:  52 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  53 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  5:  54 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  55 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  56 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    10.50    22.72    90.15    96.84    95.16 prim:   2335.18, red:    2335.18
UM TTTSOLUTION  1:  57 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  2:  58 50(sub) 57(all), aP(31, 0)   13.14   15.11   29.53  79.47  87.23  78.62 pr:   5653.92, r:    5653.92
UM TTTSOLUTION  3:  59 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  60 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  5:  61 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  62 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  63 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    10.50    22.72    90.15    96.84    95.16 prim:   2335.18, red:    2335.18
UM TTTSOLUTION  1:  64 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  2:  65 50(sub) 57(all), aP(31, 0)   13.14   15.11   29.53  79.47  87.23  78.62 pr:   5653.92, r:    5653.92
UM TTTSOLUTION  3:  66 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  67 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  5:  68 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  69 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  70 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    10.50    22.72    90.15    96.84    95.16 prim:   2335.18, red:    2335.18
UM TTTSOLUTION  1:  71 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  2:  72 50(sub) 57(all), aP(31, 0)   13.14   15.11   29.53  79.47  87.23  78.62 pr:   5653.92, r:    5653.92
UM TTTSOLUTION  3:  73 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  4:  74 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  5:  75 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  6:  76 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
UM TTTSOLUTION  7:  77 38(sub) 54(all), aP(31, 0)    6.56    7.83   10.68  77.48  76.87  83.57 pr:    520.53, r:     520.53
Peak table: 119(sub) 119(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    10.50    22.72    90.15    96.84    95.16 prim:   2335.18, red:    2335.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  2:  79 50(sub) 57(all), aP(31, 0)   13.14   15.11   29.53  79.47  87.23  78.62 pr:   5653.92, r:    5653.92
UM TTTSOLUTION  3:  80 45(sub) 57(all), aP(31, 0)   10.86   13.15   21.34  79.18  81.15  69.57 pr:   2790.69, r:    2790.69
UM TTTSOLUTION  4:  81 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  5:  82 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  6:  83 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  7:  84 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
Peak table: 119(sub) 119(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    10.50    22.72    90.15    96.84    95.16 prim:   2335.18, red:    2335.18
UM TTTSOLUTION  1:  85 42(sub) 56(all), aP(44, 0)    9.90   10.50   22.72  90.15  96.84  95.16 pr:   2335.18, r:    2335.18
UM TTTSOLUTION  2:  86 50(sub) 57(all), aP(31, 0)   13.14   15.11   29.53  79.47  87.23  78.62 pr:   5653.92, r:    5653.92
UM TTTSOLUTION  3:  87 45(sub) 57(all), aP(31, 0)   10.86   13.15   21.34  79.18  81.15  69.57 pr:   2790.69, r:    2790.69
UM TTTSOLUTION  4:  88 44(sub) 56(all), aP(31, 0)   10.60   14.55   22.91  78.79  79.48  72.20 pr:   3271.76, r:    3271.76
UM TTTSOLUTION  5:  89 45(sub) 54(all), mI(41, 2)    6.56    7.57   18.98  90.26  93.38  89.05 pr:    470.46, r:     940.93
UM TTTSOLUTION  6:  90 46(sub) 54(all), mI(39, 2)   13.18    7.43   19.82  89.79 106.59  89.76 pr:    929.73, r:    1859.46
UM TTTSOLUTION  7:  91 40(sub) 54(all), mI(25, 2)    6.59   22.44   18.97  90.21  93.03  89.09 pr:   1399.34, r:    2798.69
Peak table: 119(sub) 119(all)
Best cell:    42 indexed, Niggli aP(44, 0):     9.90    10.50    22.72    90.15    96.84    95.16 prim:   2335.18, red:    2335.18
Make subset: 0.00001
Make T-vectors: 0.01086
Make unit cell: 0.25025
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 119 (total:119,skipped:0) (47.06%)
   UB - matrix:
      -0.001633   -0.000301   -0.000934   (  0.000023    0.000025    0.000017 )
      -0.000515   -0.002309    0.000247   (  0.000017    0.000019    0.000013 )
      -0.001908    0.000588    0.000553   (  0.000022    0.000024    0.000017 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.92(5) 10.61(5) 22.55(11)       
      90.3(4)  96.7(4)  95.6(4)   
      V = 2347(20) 
UB fit with 56 obs out of 119 (total:119,skipped:0) (47.06%)
   UB - matrix:
      -0.001637   -0.000289   -0.000938   (  0.000006    0.000010    0.000006 )
      -0.000521   -0.002290    0.000237   (  0.000007    0.000011    0.000007 )
      -0.001897    0.000563    0.000566   (  0.000009    0.000015    0.000009 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.92(5) 10.61(5) 22.55(11)       
      90.3(4)  96.7(4)  95.6(4)   
      V = 2347(20) 
UB fit with 56 obs out of 119 (total:119,skipped:0) (47.06%)
   UB - matrix:
      -0.001637   -0.000289   -0.000938   (  0.000006    0.000010    0.000006 )
      -0.000521   -0.002290    0.000237   (  0.000007    0.000011    0.000007 )
      -0.001897    0.000563    0.000566   (  0.000009    0.000015    0.000009 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.92(5) 10.61(5) 22.55(11)       
      90.3(4)  96.7(4)  95.6(4)   
      V = 2347(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 119 (total:119,skipped:0) (47.06%)
   UB - matrix:
      -0.001637   -0.000289   -0.000938   (  0.000006    0.000010    0.000006 )
      -0.000521   -0.002290    0.000237   (  0.000007    0.000011    0.000007 )
      -0.001897    0.000563    0.000566   (  0.000009    0.000015    0.000009 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.92(5) 10.61(5) 22.55(11)       
      90.3(4)  96.7(4)  95.6(4)   
      V = 2347(20) 
   UB - matrix:
      -0.001637   -0.000289   -0.000938   (  0.000006    0.000010    0.000006 )
      -0.000521   -0.002290    0.000237   (  0.000007    0.000011    0.000007 )
      -0.001897    0.000563    0.000566   (  0.000009    0.000015    0.000009 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 119 (total:119,skipped:0) (47.06%)
    unit cell:
       9.92(5) 10.61(5) 22.55(11)       
      90.3(4)  96.7(4)  95.6(4)   
      V = 2347(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 14:55:00 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 411 peaks in the peak location table
411 peak locations are merged to 120 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 120 unindexed peaks to the CrysAlis peak table (120 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 peak differences on 74 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750500!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 122(sub) 122(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.04066
Make unit cell: 0.02948
Primitive unit cell refinement
UB fit with 26 obs out of 122 (total:122,skipped:0) (21.31%)
   UB - matrix:
      -0.001625   -0.000304   -0.000930   (  0.000008    0.000012    0.000007 )
      -0.000519   -0.002304    0.000239   (  0.000010    0.000017    0.000010 )
      -0.001896    0.000553    0.000565   (  0.000006    0.000010    0.000006 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(4) 10.57(7) 22.67(11)       
      90.3(5)  96.3(4)  96.0(5)   
      V = 2357(20) 
   UB - matrix:
      -0.001625   -0.000304   -0.000930   (  0.000008    0.000012    0.000007 )
      -0.000519   -0.002304    0.000239   (  0.000010    0.000017    0.000010 )
      -0.001896    0.000553    0.000565   (  0.000006    0.000010    0.000006 )
   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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 122 (total:122,skipped:0) (21.31%)
    unit cell:
       9.96(4) 10.57(7) 22.67(11)       
      90.3(5)  96.3(4)  96.0(5)   
      V = 2357(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 1726750500!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 43(sub) 55(all), mI(41, 2)    6.40    7.82   19.00  89.34  93.58  90.42 pr:    475.03, r:     950.05
UM TTTSOLUTION  2:   2 36(sub) 57(all), aP(44, 0)   13.89   17.88   18.00 103.19 101.65  98.29 pr:   4176.05, r:    4176.05
UM TTTSOLUTION  3:   3 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  4:   4 45(sub) 55(all), aP(44, 0)    8.14   10.86   12.58 109.61  91.29 110.04 pr:    972.47, r:     972.47
UM TTTSOLUTION  5:   5 39(sub) 55(all), aP(44, 0)   10.38   10.54   14.56 103.64 110.43  96.29 pr:   1418.11, r:    1418.11
UM TTTSOLUTION  6:   6 36(sub) 55(all), aP(31, 0)   13.87   14.52   15.25  66.28  87.24  88.13 pr:   2808.31, r:    2808.31
UM TTTSOLUTION  7:   7 37(sub) 55(all), aP(44, 0)   13.95   15.20   19.72 112.10 101.28  92.56 pr:   3767.00, r:    3767.00
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.40     7.82    19.00    89.34    93.58    90.42 prim:    475.03, red:     950.05
UM TTTSOLUTION  1:   8 43(sub) 55(all), mI(41, 2)    6.40    7.82   19.00  89.34  93.58  90.42 pr:    475.03, r:     950.05
UM TTTSOLUTION  2:   9 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  3:  10 36(sub) 57(all), aP(44, 0)   13.89   17.88   18.00 103.19 101.65  98.29 pr:   4176.05, r:    4176.05
UM TTTSOLUTION  4:  11 42(sub) 57(all), aP(31, 0)   13.91   14.53   15.19  66.29  87.15  88.08 pr:   2806.34, r:    2806.34
UM TTTSOLUTION  5:  12 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6:  13 44(sub) 56(all), aP(31, 0)   10.08   10.55   14.52  71.84  74.09  84.27 pr:   1409.73, r:    1409.73
UM TTTSOLUTION  7:  14 45(sub) 55(all), aP(44, 0)    8.14   10.86   12.58 109.61  91.29 110.04 pr:    972.47, r:     972.47
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.40     7.82    19.00    89.34    93.58    90.42 prim:    475.03, red:     950.05
UM TTTSOLUTION  1:  15 42(sub) 57(all), aP(31, 0)   13.91   14.53   15.19  66.29  87.15  88.08 pr:   2806.34, r:    2806.34
UM TTTSOLUTION  2:  16 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  17 44(sub) 59(all), aP(31, 0)   10.63   13.21   28.25  81.25  85.60  74.21 pr:   3771.41, r:    3771.41
UM TTTSOLUTION  4:  18 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5:  19 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6:  20 44(sub) 56(all), aP(31, 0)   10.08   10.55   14.52  71.84  74.09  84.27 pr:   1409.73, r:    1409.73
UM TTTSOLUTION  7:  21 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
Peak table: 120(sub) 120(all)
Best cell:    42 indexed, Niggli aP(31, 0):    13.91    14.53    15.19    66.29    87.15    88.08 prim:   2806.34, red:    2806.34
UM TTTSOLUTION  1:  22 42(sub) 57(all), aP(31, 0)   13.91   14.53   15.19  66.29  87.15  88.08 pr:   2806.34, r:    2806.34
UM TTTSOLUTION  2:  23 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  24 44(sub) 59(all), aP(31, 0)   10.63   13.21   28.25  81.25  85.60  74.21 pr:   3771.41, r:    3771.41
UM TTTSOLUTION  4:  25 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5:  26 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6:  27 44(sub) 56(all), aP(31, 0)   10.08   10.55   14.52  71.84  74.09  84.27 pr:   1409.73, r:    1409.73
UM TTTSOLUTION  7:  28 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
Peak table: 120(sub) 120(all)
Best cell:    42 indexed, Niggli aP(31, 0):    13.91    14.53    15.19    66.29    87.15    88.08 prim:   2806.34, red:    2806.34
UM TTTSOLUTION  1:  29 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  30 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  31 44(sub) 59(all), aP(31, 0)   10.63   13.21   28.25  81.25  85.60  74.21 pr:   3771.41, r:    3771.41
UM TTTSOLUTION  4:  32 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5:  33 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6:  34 44(sub) 56(all), aP(31, 0)   10.08   10.55   14.52  71.84  74.09  84.27 pr:   1409.73, r:    1409.73
UM TTTSOLUTION  7:  35 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  36 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  37 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  38 44(sub) 59(all), aP(31, 0)   10.63   13.21   28.25  81.25  85.60  74.21 pr:   3771.41, r:    3771.41
UM TTTSOLUTION  4:  39 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5:  40 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6:  41 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7:  42 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  43 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  44 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  45 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  46 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  47 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  48 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
UM TTTSOLUTION  7:  49 41(sub) 55(all), mI(41, 2)    6.62    7.40   18.95  89.03  93.50  90.94 pr:    462.60, r:     925.20
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  50 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  51 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  52 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  53 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  54 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  55 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
UM TTTSOLUTION  7:  56 41(sub) 55(all), mI(41, 2)    6.62    7.40   18.95  89.03  93.50  90.94 pr:    462.60, r:     925.20
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  58 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  59 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  60 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  61 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  62 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
UM TTTSOLUTION  7:  63 41(sub) 55(all), mI(41, 2)    6.62    7.40   18.95  89.03  93.50  90.94 pr:    462.60, r:     925.20
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  64 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2:  65 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  66 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4:  67 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5:  68 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6:  69 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7:  70 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
UM TTTSOLUTION  1:  71 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  72 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  73 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  74 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  75 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  76 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
UM TTTSOLUTION  7:  77 43(sub) 55(all), mI(41, 2)    6.62    7.40   18.95  89.13  93.46  90.99 pr:    463.23, r:     926.45
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  78 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  79 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  80 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  81 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  82 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  83 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
UM TTTSOLUTION  7:  84 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  85 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  86 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  87 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  88 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  89 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  90 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
UM TTTSOLUTION  7:  91 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTTSOLUTION  1:  92 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  2:  93 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3:  94 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  4:  95 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  5:  96 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  6:  97 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
UM TTTSOLUTION  7:  98 44(sub) 56(all), aP(44, 0)   14.52   21.20   21.73 100.18  95.86  91.42 pr:   6543.51, r:    6543.51
Peak table: 120(sub) 120(all)
Best cell:    49 indexed, Niggli aP(31, 0):    10.90    13.12    21.33    79.27    81.44    69.70 prim:   2799.07, red:    2799.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  99 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2: 100 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3: 101 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4: 102 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5: 103 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6: 104 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7: 105 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
UM TTTSOLUTION  1: 106 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2: 107 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3: 108 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4: 109 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5: 110 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6: 111 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7: 112 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
UM TTTSOLUTION  1: 113 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2: 114 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3: 115 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4: 116 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5: 117 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6: 118 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7: 119 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
UM TTTSOLUTION  1: 120 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2: 121 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3: 122 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4: 123 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5: 124 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6: 125 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7: 126 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 127 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2: 128 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3: 129 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4: 130 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5: 131 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6: 132 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7: 133 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
UM TTTSOLUTION  1: 134 43(sub) 58(all), aP(31, 0)    6.56   10.61   21.18  83.36  82.90  74.78 pr:   1405.77, r:    1405.77
UM TTTSOLUTION  2: 135 48(sub) 59(all), aP(44, 0)   13.87   14.52   21.18  91.55  98.39  92.51 pr:   4211.17, r:    4211.17
UM TTTSOLUTION  3: 136 49(sub) 58(all), aP(31, 0)   10.90   13.12   21.33  79.27  81.44  69.70 pr:   2799.07, r:    2799.07
UM TTTSOLUTION  4: 137 43(sub) 57(all), aP(31, 0)   10.55   14.52   23.01  79.34  79.50  71.85 pr:   3261.65, r:    3261.65
UM TTTSOLUTION  5: 138 36(sub) 56(all), mC(41, 2)   37.96   15.00    6.58  90.86  93.14  89.99 pr:   1870.35, r:    3740.69
UM TTTSOLUTION  6: 139 45(sub) 56(all), aP(44, 0)    6.61   14.83   24.19  91.46  92.92 101.34 pr:   2319.49, r:    2319.49
UM TTTSOLUTION  7: 140 44(sub) 56(all), aP(44, 0)   13.82   16.26   23.67 103.66  98.27  91.27 pr:   5105.57, r:    5105.57
Peak table: 120(sub) 120(all)
Best cell:    43 indexed, Niggli aP(31, 0):     6.56    10.61    21.18    83.36    82.90    74.78 prim:   1405.77, red:    1405.77
Make subset: 0.00001
Make T-vectors: 0.01746
Make unit cell: 0.38349
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 57 obs out of 120 (total:120,skipped:0) (47.50%)
   UB - matrix:
       0.001183   -0.000055   -0.001172   (  0.000008    0.000012    0.000007 )
      -0.001242   -0.002042   -0.000013   (  0.000010    0.000017    0.000010 )
      -0.003595    0.001374   -0.000252   (  0.000006    0.000010    0.000006 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(4) 10.61(6) 21.15(11)       
      83.3(5)  82.9(5)  74.7(5)   
      V = 1402(13) 
UB fit with 57 obs out of 120 (total:120,skipped:0) (47.50%)
   UB - matrix:
       0.001185   -0.000053   -0.001174   (  0.000013    0.000010    0.000006 )
      -0.001243   -0.002040   -0.000013   (  0.000017    0.000014    0.000008 )
      -0.003600    0.001379   -0.000254   (  0.000021    0.000016    0.000010 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(4) 10.61(6) 21.15(11)       
      83.3(5)  82.9(5)  74.7(5)   
      V = 1402(13) 
UB fit with 58 obs out of 120 (total:120,skipped:0) (48.33%)
   UB - matrix:
       0.001181   -0.000053   -0.001173   (  0.000013    0.000010    0.000006 )
      -0.001243   -0.002040   -0.000013   (  0.000017    0.000013    0.000008 )
      -0.003602    0.001379   -0.000253   (  0.000021    0.000016    0.000010 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(4) 10.61(6) 21.16(11)       
      83.3(5)  83.0(5)  74.7(5)   
      V = 1402(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 57 obs out of 120 (total:120,skipped:0) (47.50%)
   UB - matrix:
       0.001185   -0.000053   -0.001174   (  0.000013    0.000010    0.000006 )
      -0.001243   -0.002040   -0.000013   (  0.000017    0.000014    0.000008 )
      -0.003600    0.001379   -0.000254   (  0.000021    0.000016    0.000010 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.56(4) 10.61(6) 21.15(11)       
      83.3(5)  82.9(5)  74.7(5)   
      V = 1402(13) 
   UB - matrix:
       0.001181   -0.000053   -0.001173   (  0.000013    0.000010    0.000006 )
      -0.001243   -0.002040   -0.000013   (  0.000017    0.000013    0.000008 )
      -0.003602    0.001379   -0.000253   (  0.000021    0.000016    0.000010 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 120 (total:120,skipped:0) (48.33%)
    unit cell:
       6.55(4) 10.61(6) 21.16(11)       
      83.3(5)  83.0(5)  74.7(5)   
      V = 1402(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 14:55:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 418 peaks in the peak location table
418 peak locations are merged to 122 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 122 unindexed peaks to the CrysAlis peak table (122 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
124 peak differences on 75 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750501!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 26(sub) 22(all), aP(31, 0)   35.05   45.83   61.91  70.18  85.02  70.85 pr:  88357.06, r:   88357.06
Peak table: 124(sub) 124(all)
Best cell:    26 indexed, Niggli aP(31, 0):    35.05    45.83    61.91    70.18    85.02    70.85 prim:  88357.06, red:   88357.06
UM TTTSOLUTION  1:   2 26(sub) 22(all), aP(31, 0)   35.05   45.83   61.91  70.18  85.02  70.85 pr:  88357.06, r:   88357.06
Peak table: 124(sub) 124(all)
Best cell:    26 indexed, Niggli aP(31, 0):    35.05    45.83    61.91    70.18    85.02    70.85 prim:  88357.06, red:   88357.06
UM TTTSOLUTION  1:   3 26(sub) 22(all), aP(31, 0)   35.05   45.83   61.91  70.18  85.02  70.85 pr:  88357.06, r:   88357.06
Peak table: 124(sub) 124(all)
Best cell:    26 indexed, Niggli aP(31, 0):    35.05    45.83    61.91    70.18    85.02    70.85 prim:  88357.06, red:   88357.06
UM TTTSOLUTION  1:   4 26(sub) 22(all), aP(31, 0)   35.05   45.83   61.91  70.18  85.02  70.85 pr:  88357.06, r:   88357.06
Peak table: 124(sub) 124(all)
Best cell:    26 indexed, Niggli aP(31, 0):    35.05    45.83    61.91    70.18    85.02    70.85 prim:  88357.06, red:   88357.06
Make subset: 0.00002
Make T-vectors: 0.03922
Make unit cell: 0.04870
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 8 obs out of 124 (total:124,skipped:0) (6.45%)
   UB - matrix:
      -0.000653   -0.000127    0.000082   (  0.000013    0.000010    0.000006 )
      -0.000030   -0.000006   -0.000402   (  0.000017    0.000013    0.000008 )
       0.000385   -0.000601    0.000132   (  0.000021    0.000016    0.000010 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      36.2(6) 48.6(5) 61.9(5)       
      75.7(9) 87(1)   67(1)   
      V = 96660(1800) 
UB fit with 8 obs out of 124 (total:124,skipped:0) (6.45%)
   UB - matrix:
      -0.000624   -0.000110    0.000062   (  0.000010    0.000007    0.000007 )
      -0.000031   -0.000012   -0.000401   (  0.000005    0.000003    0.000003 )
       0.000427   -0.000570    0.000102   (  0.000007    0.000004    0.000005 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      36.2(6) 48.6(5) 61.9(5)       
      75.7(9) 87(1)   67(1)   
      V = 96660(1800) 
UB fit with 22 obs out of 124 (total:124,skipped:0) (17.74%)
   UB - matrix:
      -0.000629   -0.000110    0.000066   (  0.000004    0.000002    0.000004 )
      -0.000034   -0.000013   -0.000400   (  0.000002    0.000001    0.000002 )
       0.000426   -0.000570    0.000104   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      35.9(2) 48.58(17) 62.1(3)       
      75.4(4) 87.0(5)   66.9(5) 
      V = 96404(700) 
Primitive unit cell refinement
UB fit with 8 obs out of 124 (total:124,skipped:0) (6.45%)
   UB - matrix:
      -0.000624   -0.000110    0.000062   (  0.000010    0.000007    0.000007 )
      -0.000031   -0.000012   -0.000401   (  0.000005    0.000003    0.000003 )
       0.000427   -0.000570    0.000102   (  0.000007    0.000004    0.000005 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      36.2(6) 48.6(5) 61.9(5)       
      75.7(9) 87(1)   67(1)   
      V = 96660(1800) 
   UB - matrix:
       0.000732    0.000107    0.000062   (  0.000005    0.000002    0.000004 )
       0.000042    0.000011   -0.000402   (  0.000003    0.000001    0.000002 )
       0.000140    0.000569    0.000102   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 124 (total:124,skipped:0) (19.35%)
    unit cell:
       36.2(3) 47.75(11)  61.9(3)       
      102.4(3) 92.9(5)   110.4(4) 
      V = 97095(800) 
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 1726750501!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 59(all), aP(31, 0)    6.46   10.71   21.26  84.20  82.44  75.45 pr:   1407.06, r:    1407.06
UM TTTSOLUTION  2:   2 41(sub) 60(all), aP(44, 0)   10.88   13.71   16.69  90.26 100.43 105.80 pr:   2351.54, r:    2351.54
UM TTTSOLUTION  3:   3 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  4:   4 37(sub) 58(all), aP(31, 0)   13.72   16.58   19.56  80.62  73.27  89.68 pr:   4197.70, r:    4197.70
UM TTTSOLUTION  5:   5 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  6:   6 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  7:   7 38(sub) 55(all), mC(25, 2)   19.70   23.04   12.91  89.85 105.64  89.59 pr:   2820.95, r:    5641.90
Peak table: 122(sub) 122(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.46    10.71    21.26    84.20    82.44    75.45 prim:   1407.06, red:    1407.06
UM TTTSOLUTION  1:   8 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:   9 41(sub) 60(all), aP(44, 0)   10.88   13.71   16.69  90.26 100.43 105.80 pr:   2351.54, r:    2351.54
UM TTTSOLUTION  3:  10 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  4:  11 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  5:  12 40(sub) 56(all), mI(25, 2)    6.39   23.18   18.87  89.70  94.52  89.18 pr:   1394.00, r:    2788.00
UM TTTSOLUTION  6:  13 38(sub) 55(all), mC(25, 2)   19.70   23.04   12.91  89.85 105.64  89.59 pr:   2820.95, r:    5641.90
UM TTTSOLUTION  7:  14 45(sub) 55(all), aP(31, 0)   10.93   13.78   23.09  79.20  76.91  75.26 pr:   3246.23, r:    3246.23
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTTSOLUTION  1:  15 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  16 41(sub) 60(all), aP(44, 0)   10.88   13.71   16.69  90.26 100.43 105.80 pr:   2351.54, r:    2351.54
UM TTTSOLUTION  3:  17 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  4:  18 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  5:  19 40(sub) 56(all), mI(25, 2)    6.39   23.18   18.87  89.70  94.52  89.18 pr:   1394.00, r:    2788.00
UM TTTSOLUTION  6:  20 38(sub) 55(all), mC(25, 2)   19.70   23.04   12.91  89.85 105.64  89.59 pr:   2820.95, r:    5641.90
UM TTTSOLUTION  7:  21 45(sub) 55(all), aP(31, 0)   10.93   13.78   23.09  79.20  76.91  75.26 pr:   3246.23, r:    3246.23
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTTSOLUTION  1:  22 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  23 41(sub) 60(all), aP(44, 0)   10.88   13.71   16.69  90.26 100.43 105.80 pr:   2351.54, r:    2351.54
UM TTTSOLUTION  3:  24 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  4:  25 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  5:  26 40(sub) 56(all), mI(25, 2)    6.39   23.18   18.87  89.70  94.52  89.18 pr:   1394.00, r:    2788.00
UM TTTSOLUTION  6:  27 38(sub) 55(all), mC(25, 2)   19.70   23.04   12.91  89.85 105.64  89.59 pr:   2820.95, r:    5641.90
UM TTTSOLUTION  7:  28 45(sub) 55(all), aP(31, 0)   10.93   13.78   23.09  79.20  76.91  75.26 pr:   3246.23, r:    3246.23
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTTSOLUTION  1:  29 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  30 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  31 38(sub) 57(all), aP(44, 0)    6.47   21.49   34.32  97.17  92.31  97.09 pr:   4693.41, r:    4693.41
UM TTTSOLUTION  4:  32 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  5:  33 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  6:  34 40(sub) 56(all), mI(25, 2)    6.39   23.18   18.87  89.70  94.52  89.18 pr:   1394.00, r:    2788.00
UM TTTSOLUTION  7:  35 40(sub) 56(all), aP(31, 0)    6.30    8.39   10.41  77.20  73.95  89.90 pr:    514.62, r:     514.62
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  37 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  38 39(sub) 57(all), aP(31, 0)    6.50   21.29   24.35  77.70  87.27  82.73 pr:   3265.71, r:    3265.71
UM TTTSOLUTION  4:  39 38(sub) 57(all), aP(44, 0)    6.47   21.49   34.32  97.17  92.31  97.09 pr:   4693.41, r:    4693.41
UM TTTSOLUTION  5:  40 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  6:  41 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  7:  42 40(sub) 56(all), mI(25, 2)    6.39   23.18   18.87  89.70  94.52  89.18 pr:   1394.00, r:    2788.00
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTTSOLUTION  1:  43 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  44 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  45 39(sub) 58(all), aP(44, 0)   15.08   15.31   20.44 108.14 103.47  99.50 pr:   4215.88, r:    4215.88
UM TTTSOLUTION  4:  46 39(sub) 57(all), aP(31, 0)    6.50   21.29   24.35  77.70  87.27  82.73 pr:   3265.71, r:    3265.71
UM TTTSOLUTION  5:  47 38(sub) 57(all), aP(44, 0)    6.47   21.49   34.32  97.17  92.31  97.09 pr:   4693.41, r:    4693.41
UM TTTSOLUTION  6:  48 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  7:  49 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  51 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  52 45(sub) 59(all), aP(31, 0)   10.89   16.56   21.67  78.17  86.73  79.46 pr:   3759.18, r:    3759.18
UM TTTSOLUTION  4:  53 45(sub) 58(all), aP(31, 0)   10.59   14.58   22.97  78.67  79.61  72.44 pr:   3285.34, r:    3285.34
UM TTTSOLUTION  5:  54 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  6:  55 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
UM TTTSOLUTION  7:  56 40(sub) 56(all), mI(25, 2)    6.56   22.62   18.97  90.11  93.21  89.34 pr:   1406.15, r:    2812.31
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTTSOLUTION  1:  57 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  2:  58 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  59 45(sub) 59(all), aP(31, 0)   10.89   16.56   21.67  78.17  86.73  79.46 pr:   3759.18, r:    3759.18
UM TTTSOLUTION  4:  60 45(sub) 58(all), aP(31, 0)   10.59   14.58   22.97  78.67  79.61  72.44 pr:   3285.34, r:    3285.34
UM TTTSOLUTION  5:  61 39(sub) 58(all), aP(44, 0)   15.08   15.31   20.44 108.14 103.47  99.50 pr:   4215.88, r:    4215.88
UM TTTSOLUTION  6:  62 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
UM TTTSOLUTION  7:  63 45(sub) 56(all), mI(39, 2)   13.25    7.42   19.65  89.27 106.18  89.20 pr:    927.05, r:    1854.09
Peak table: 122(sub) 122(all)
Best cell:    48 indexed, Niggli aP(44, 0):    10.91    13.06    15.06   100.07   102.74   110.36 prim:   1886.28, red:    1886.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 45(sub) 58(all), aP(31, 0)    9.91   10.59   14.55  72.29  74.10  84.59 pr:   1398.28, r:    1398.28
UM TTTSOLUTION  2:  65 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  66 45(sub) 59(all), aP(31, 0)   10.89   16.56   21.67  78.17  86.73  79.46 pr:   3759.18, r:    3759.18
UM TTTSOLUTION  4:  67 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  5:  68 45(sub) 58(all), aP(31, 0)   10.59   14.58   22.97  78.67  79.61  72.44 pr:   3285.34, r:    3285.34
UM TTTSOLUTION  6:  69 39(sub) 58(all), aP(44, 0)   15.08   15.31   20.44 108.14 103.47  99.50 pr:   4215.88, r:    4215.88
UM TTTSOLUTION  7:  70 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
Peak table: 122(sub) 122(all)
Best cell:    45 indexed, Niggli aP(31, 0):     9.91    10.59    14.55    72.29    74.10    84.59 prim:   1398.28, red:    1398.28
UM TTTSOLUTION  1:  71 45(sub) 58(all), aP(31, 0)    6.57   10.61   14.94  69.77  79.76  74.56 pr:    936.78, r:     936.78
UM TTTSOLUTION  2:  72 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  73 45(sub) 59(all), aP(31, 0)   10.89   16.56   21.67  78.17  86.73  79.46 pr:   3759.18, r:    3759.18
UM TTTSOLUTION  4:  74 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  5:  75 45(sub) 58(all), aP(31, 0)    9.91   10.59   14.55  72.29  74.10  84.59 pr:   1398.28, r:    1398.28
UM TTTSOLUTION  6:  76 45(sub) 58(all), aP(31, 0)   10.59   14.58   22.97  78.67  79.61  72.44 pr:   3285.34, r:    3285.34
UM TTTSOLUTION  7:  77 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
Peak table: 122(sub) 122(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.57    10.61    14.94    69.77    79.76    74.56 prim:    936.78, red:     936.78
UM TTTSOLUTION  1:  78 45(sub) 58(all), aP(31, 0)    6.57   10.61   14.94  69.77  79.76  74.56 pr:    936.78, r:     936.78
UM TTTSOLUTION  2:  79 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  80 45(sub) 59(all), aP(31, 0)   10.89   16.56   21.67  78.17  86.73  79.46 pr:   3759.18, r:    3759.18
UM TTTSOLUTION  4:  81 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  5:  82 45(sub) 58(all), aP(31, 0)    9.91   10.59   14.55  72.29  74.10  84.59 pr:   1398.28, r:    1398.28
UM TTTSOLUTION  6:  83 45(sub) 58(all), aP(31, 0)   10.59   14.58   22.97  78.67  79.61  72.44 pr:   3285.34, r:    3285.34
UM TTTSOLUTION  7:  84 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
Peak table: 122(sub) 122(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.57    10.61    14.94    69.77    79.76    74.56 prim:    936.78, red:     936.78
UM TTTSOLUTION  1:  85 45(sub) 58(all), aP(31, 0)    6.57   10.61   14.94  69.77  79.76  74.56 pr:    936.78, r:     936.78
UM TTTSOLUTION  2:  86 48(sub) 60(all), aP(31, 0)   10.91   13.70   16.51  89.24  79.34  74.65 pr:   2337.67, r:    2337.67
UM TTTSOLUTION  3:  87 45(sub) 59(all), aP(31, 0)   10.89   16.56   21.67  78.17  86.73  79.46 pr:   3759.18, r:    3759.18
UM TTTSOLUTION  4:  88 48(sub) 59(all), aP(44, 0)   10.91   13.06   15.06 100.07 102.74 110.36 pr:   1886.28, r:    1886.28
UM TTTSOLUTION  5:  89 45(sub) 58(all), aP(31, 0)    9.91   10.59   14.55  72.29  74.10  84.59 pr:   1398.28, r:    1398.28
UM TTTSOLUTION  6:  90 45(sub) 58(all), aP(31, 0)   10.59   14.58   22.97  78.67  79.61  72.44 pr:   3285.34, r:    3285.34
UM TTTSOLUTION  7:  91 45(sub) 56(all), mI(41, 2)    6.57    7.49   18.94  89.69  93.31  90.47 pr:    465.25, r:     930.49
Peak table: 122(sub) 122(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.57    10.61    14.94    69.77    79.76    74.56 prim:    936.78, red:     936.78
Make subset: 0.00001
Make T-vectors: 0.01159
Make unit cell: 0.25006
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 122 (total:122,skipped:0) (47.54%)
   UB - matrix:
       0.001181    0.000534   -0.001758   (  0.000005    0.000002    0.000004 )
      -0.001236   -0.002032   -0.000024   (  0.000003    0.000001    0.000002 )
      -0.003597    0.001508   -0.000380   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.58(3) 10.58(6) 14.93(8)       
      69.7(5)  79.9(4)  74.5(5)  
      V = 936(8) 
UB fit with 58 obs out of 122 (total:122,skipped:0) (47.54%)
   UB - matrix:
       0.001179    0.000532   -0.001758   (  0.000013    0.000013    0.000009 )
      -0.001239   -0.002034   -0.000022   (  0.000011    0.000011    0.000008 )
      -0.003588    0.001519   -0.000388   (  0.000017    0.000017    0.000012 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.58(3) 10.58(6) 14.93(8)       
      69.7(5)  79.9(4)  74.5(5)  
      V = 936(8) 
UB fit with 58 obs out of 122 (total:122,skipped:0) (47.54%)
   UB - matrix:
       0.001179    0.000532   -0.001758   (  0.000013    0.000013    0.000009 )
      -0.001239   -0.002034   -0.000022   (  0.000011    0.000011    0.000008 )
      -0.003588    0.001519   -0.000388   (  0.000017    0.000017    0.000012 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.58(3) 10.58(6) 14.93(8)       
      69.7(5)  79.9(4)  74.5(5)  
      V = 936(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 122 (total:122,skipped:0) (47.54%)
   UB - matrix:
       0.001179    0.000532   -0.001758   (  0.000013    0.000013    0.000009 )
      -0.001239   -0.002034   -0.000022   (  0.000011    0.000011    0.000008 )
      -0.003588    0.001519   -0.000388   (  0.000017    0.000017    0.000012 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.58(3) 10.58(6) 14.93(8)       
      69.7(5)  79.9(4)  74.5(5)  
      V = 936(8) 
   UB - matrix:
       0.001179    0.000532   -0.001758   (  0.000013    0.000013    0.000009 )
      -0.001239   -0.002034   -0.000022   (  0.000011    0.000011    0.000008 )
      -0.003588    0.001519   -0.000388   (  0.000017    0.000017    0.000012 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 122 (total:122,skipped:0) (47.54%)
    unit cell:
       6.58(3) 10.58(6) 14.93(8)       
      69.7(5)  79.9(4)  74.5(5)  
      V = 936(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 14:55:02 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 448 peaks in the peak location table
448 peak locations are merged to 135 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 135 unindexed peaks to the CrysAlis peak table (135 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:02 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...
158 peak differences on 79 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750502!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 158(sub) 158(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07393
Make unit cell: 0.05255
Primitive unit cell refinement
UB fit with 28 obs out of 158 (total:158,skipped:0) (17.72%)
   UB - matrix:
       0.001164    0.000504   -0.001741   (  0.000013    0.000013    0.000009 )
      -0.001232   -0.002033   -0.000027   (  0.000014    0.000014    0.000010 )
      -0.003582    0.001503   -0.000386   (  0.000011    0.000011    0.000008 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.59(3) 10.60(6) 14.99(8)       
      70.5(5)  80.4(4)  74.7(4)  
      V = 948(8) 
   UB - matrix:
       0.001162    0.000497   -0.001737   (  0.000020    0.000019    0.000014 )
      -0.001231   -0.002030   -0.000028   (  0.000015    0.000015    0.000011 )
      -0.003580    0.001510   -0.000390   (  0.000019    0.000019    0.000014 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 158 (total:158,skipped:0) (18.99%)
    unit cell:
       6.60(4) 10.60(7) 15.00(12)       
      70.6(7)  80.5(6)  74.5(6)   
      V = 950(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 1726750502!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 51(sub) 64(all), aP(31, 0)    6.44   10.76   21.26  84.47  82.47  75.44 pr:   1410.70, r:    1410.70
UM TTTSOLUTION  2:   2 46(sub) 63(all), aP(31, 0)   10.95   13.87   16.16  88.42  79.42  75.73 pr:   2338.47, r:    2338.47
UM TTTSOLUTION  3:   3 41(sub) 61(all), mC(41, 2)   38.01   15.27    6.48  89.71  93.24  89.61 pr:   1876.69, r:    3753.39
UM TTTSOLUTION  4:   4 45(sub) 60(all), mI(41, 2)    6.57    7.50   18.98  90.05  93.19  89.23 pr:    467.47, r:     934.94
UM TTTSOLUTION  5:   5 42(sub) 60(all), mC(39, 2)   19.71    7.52   13.12  90.69 106.09  89.87 pr:    934.02, r:    1868.04
UM TTTSOLUTION  6:   6 46(sub) 60(all), mP(34, 1)    6.48   22.74   19.01  90.44  93.50  90.57 pr:   2793.99, r:    2793.99
Peak table: 135(sub) 135(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.44    10.76    21.26    84.47    82.47    75.44 prim:   1410.70, red:    1410.70
UM TTTSOLUTION  1:   7 51(sub) 64(all), aP(31, 0)    6.44   10.76   21.26  84.47  82.47  75.44 pr:   1410.70, r:    1410.70
UM TTTSOLUTION  2:   8 46(sub) 63(all), aP(31, 0)   10.95   13.87   16.16  88.42  79.42  75.73 pr:   2338.47, r:    2338.47
UM TTTSOLUTION  3:   9 41(sub) 61(all), mC(41, 2)   38.01   15.27    6.48  89.71  93.24  89.61 pr:   1876.69, r:    3753.39
UM TTTSOLUTION  4:  10 45(sub) 60(all), mI(41, 2)    6.57    7.50   18.98  90.05  93.19  89.23 pr:    467.47, r:     934.94
UM TTTSOLUTION  5:  11 42(sub) 60(all), mC(39, 2)   19.71    7.52   13.12  90.69 106.09  89.87 pr:    934.02, r:    1868.04
UM TTTSOLUTION  6:  12 46(sub) 60(all), mP(34, 1)    6.48   22.74   19.01  90.44  93.50  90.57 pr:   2793.99, r:    2793.99
UM TTTSOLUTION  7:  13 43(sub) 60(all), aP(31, 0)    9.92   19.71   24.87  77.21  86.07  79.49 pr:   4661.33, r:    4661.33
Peak table: 135(sub) 135(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.44    10.76    21.26    84.47    82.47    75.44 prim:   1410.70, red:    1410.70
UM TTTSOLUTION  1:  14 51(sub) 60(all), mI(41, 2)    6.62    7.45   18.90  89.01  93.13  90.27 pr:    465.32, r:     930.65
UM TTTSOLUTION  2:  15 46(sub) 63(all), aP(31, 0)   10.95   13.87   16.16  88.42  79.42  75.73 pr:   2338.47, r:    2338.47
UM TTTSOLUTION  3:  16 46(sub) 61(all), aP(44, 0)   15.14   17.36   18.07 112.69  90.51 105.77 pr:   4181.16, r:    4181.16
UM TTTSOLUTION  4:  17 41(sub) 61(all), mC(41, 2)   38.01   15.27    6.48  89.71  93.24  89.61 pr:   1876.69, r:    3753.39
UM TTTSOLUTION  5:  18 42(sub) 60(all), mC(39, 2)   19.71    7.52   13.12  90.69 106.09  89.87 pr:    934.02, r:    1868.04
UM TTTSOLUTION  6:  19 46(sub) 60(all), mI(25, 2)    6.48   22.79   19.01  89.69  93.65  90.35 pr:   1400.47, r:    2800.93
UM TTTSOLUTION  7:  20 43(sub) 60(all), aP(31, 0)    9.92   19.71   24.87  77.21  86.07  79.49 pr:   4661.33, r:    4661.33
Peak table: 135(sub) 135(all)
Best cell:    51 indexed, Niggli mI(41, 2):     6.62     7.45    18.90    89.01    93.13    90.27 prim:    465.32, red:     930.65
UM TTTSOLUTION  1:  21 46(sub) 63(all), aP(31, 0)   10.95   13.87   16.16  88.42  79.42  75.73 pr:   2338.47, r:    2338.47
UM TTTSOLUTION  2:  22 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  3:  23 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  4:  24 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  5:  25 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  6:  26 41(sub) 61(all), mC(41, 2)   38.01   15.27    6.48  89.71  93.24  89.61 pr:   1876.69, r:    3753.39
UM TTTSOLUTION  7:  27 45(sub) 61(all), aP(44, 0)    6.52    8.99   10.59 107.67 102.87 103.85 pr:    543.89, r:     543.89
Peak table: 135(sub) 135(all)
Best cell:    46 indexed, Niggli aP(31, 0):    10.95    13.87    16.16    88.42    79.42    75.73 prim:   2338.47, red:    2338.47
UM TTTSOLUTION  1:  28 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  29 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  30 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  31 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  32 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  33 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  34 41(sub) 61(all), mC(41, 2)   38.01   15.27    6.48  89.71  93.24  89.61 pr:   1876.69, r:    3753.39
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTTSOLUTION  1:  35 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  36 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  37 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  38 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  39 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  40 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  41 41(sub) 61(all), mC(41, 2)   38.01   15.27    6.48  89.71  93.24  89.61 pr:   1876.69, r:    3753.39
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTTSOLUTION  1:  42 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  43 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  44 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  45 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  46 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  47 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  48 39(sub) 63(all), aP(31, 0)   17.89   20.42   21.77  80.10  82.70  72.90 pr:   7462.43, r:    7462.43
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTTSOLUTION  1:  49 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  50 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  51 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  52 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  53 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  54 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  55 39(sub) 63(all), aP(31, 0)   17.89   20.42   21.77  80.10  82.70  72.90 pr:   7462.43, r:    7462.43
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  57 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  58 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  59 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  60 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  61 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  62 39(sub) 63(all), aP(31, 0)   17.89   20.42   21.77  80.10  82.70  72.90 pr:   7462.43, r:    7462.43
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTTSOLUTION  1:  63 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  64 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  65 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  66 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  67 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  68 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  69 39(sub) 63(all), aP(31, 0)   17.89   20.42   21.77  80.10  82.70  72.90 pr:   7462.43, r:    7462.43
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  70 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  71 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  72 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  73 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  74 50(sub) 64(all), aP(31, 0)    9.92   21.68   24.88  75.80  81.57  84.94 pr:   5125.05, r:    5125.05
UM TTTSOLUTION  6:  75 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  7:  76 39(sub) 63(all), aP(31, 0)   17.89   20.42   21.77  80.10  82.70  72.90 pr:   7462.43, r:    7462.43
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTTSOLUTION  1:  77 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  78 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  79 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  80 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  81 42(sub) 64(all), aP(31, 0)    9.99   21.57   24.81  76.16  81.84  85.55 pr:   5131.68, r:    5131.68
UM TTTSOLUTION  6:  82 46(sub) 64(all), aP(44, 0)   21.69   25.27   25.37 107.56 101.80 114.57 pr:  11150.98, r:   11150.98
UM TTTSOLUTION  7:  83 52(sub) 62(all), aP(44, 0)    6.57   24.20   38.66  98.81  92.81  92.93 pr:   6054.49, r:    6054.49
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  84 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  85 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  86 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  87 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  88 46(sub) 64(all), aP(44, 0)   21.69   25.27   25.37 107.56 101.80 114.57 pr:  11150.98, r:   11150.98
UM TTTSOLUTION  6:  89 53(sub) 63(all), aP(44, 0)   10.85   13.12   14.95  99.99 103.28 110.41 pr:   1864.53, r:    1864.53
UM TTTSOLUTION  7:  90 52(sub) 62(all), aP(44, 0)    6.57   24.20   38.66  98.81  92.81  92.93 pr:   6054.49, r:    6054.49
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
UM TTTSOLUTION  1:  91 53(sub) 65(all), aP(31, 0)    6.52   10.56   21.25  83.38  82.79  75.21 pr:   1397.26, r:    1397.26
UM TTTSOLUTION  2:  92 52(sub) 66(all), aP(31, 0)   10.87   13.11   21.35  79.23  81.19  69.43 pr:   2786.59, r:    2786.59
UM TTTSOLUTION  3:  93 50(sub) 64(all), aP(31, 0)   13.83   14.97   19.81  78.66  72.31  74.01 pr:   3728.70, r:    3728.70
UM TTTSOLUTION  4:  94 53(sub) 64(all), aP(44, 0)   13.82   14.52   21.12  91.15  98.71  92.06 pr:   4183.92, r:    4183.92
UM TTTSOLUTION  5:  95 46(sub) 64(all), aP(44, 0)   21.69   25.27   25.37 107.56 101.80 114.57 pr:  11150.98, r:   11150.98
UM TTTSOLUTION  6:  96 53(sub) 63(all), aP(44, 0)   10.85   13.12   14.95  99.99 103.28 110.41 pr:   1864.53, r:    1864.53
UM TTTSOLUTION  7:  97 52(sub) 62(all), aP(44, 0)    6.57   24.20   38.66  98.81  92.81  92.93 pr:   6054.49, r:    6054.49
Peak table: 135(sub) 135(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.52    10.56    21.25    83.38    82.79    75.21 prim:   1397.26, red:    1397.26
Make subset: 0.00001
Make T-vectors: 0.01408
Make unit cell: 0.27105
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 65 obs out of 135 (total:135,skipped:0) (48.15%)
   UB - matrix:
       0.001176   -0.000060   -0.001170   (  0.000020    0.000019    0.000014 )
      -0.001261   -0.002055   -0.000005   (  0.000015    0.000015    0.000011 )
      -0.003612    0.001366   -0.000246   (  0.000019    0.000019    0.000014 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(3) 10.55(5) 21.18(9)       
      83.1(4)  83.0(4)  75.0(4)  
      V = 1395(11) 
UB fit with 65 obs out of 135 (total:135,skipped:0) (48.15%)
   UB - matrix:
       0.001179   -0.000056   -0.001172   (  0.000011    0.000008    0.000005 )
      -0.001258   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003599    0.001381   -0.000254   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(3) 10.55(5) 21.18(9)       
      83.1(4)  83.0(4)  75.0(4)  
      V = 1395(11) 
UB fit with 65 obs out of 135 (total:135,skipped:0) (48.15%)
   UB - matrix:
       0.001179   -0.000056   -0.001172   (  0.000011    0.000008    0.000005 )
      -0.001258   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003599    0.001381   -0.000254   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(3) 10.55(5) 21.18(9)       
      83.1(4)  83.0(4)  75.0(4)  
      V = 1395(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 65 obs out of 135 (total:135,skipped:0) (48.15%)
   UB - matrix:
       0.001179   -0.000056   -0.001172   (  0.000011    0.000008    0.000005 )
      -0.001258   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003599    0.001381   -0.000254   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(3) 10.55(5) 21.18(9)       
      83.1(4)  83.0(4)  75.0(4)  
      V = 1395(11) 
   UB - matrix:
       0.001179   -0.000056   -0.001172   (  0.000011    0.000008    0.000005 )
      -0.001258   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003599    0.001381   -0.000254   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 65 obs out of 135 (total:135,skipped:0) (48.15%)
    unit cell:
       6.54(3) 10.55(5) 21.18(9)       
      83.1(4)  83.0(4)  75.0(4)  
      V = 1395(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 14:55:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:03 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 461 peaks in the peak location table
461 peak locations are merged to 136 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 136 unindexed peaks to the CrysAlis peak table (136 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:03 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...
150 peak differences on 81 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750503!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05847
Make unit cell: 0.04159
Primitive unit cell refinement
UB fit with 38 obs out of 150 (total:150,skipped:0) (25.33%)
   UB - matrix:
       0.001177   -0.000066   -0.001167   (  0.000011    0.000008    0.000005 )
      -0.001263   -0.002060   -0.000001   (  0.000019    0.000014    0.000009 )
      -0.003586    0.001377   -0.000259   (  0.000011    0.000007    0.000005 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3) 10.52(6) 21.25(9)       
      83.1(5)  83.1(3)  75.2(4)  
      V = 1399(11) 
   UB - matrix:
       0.001180   -0.000068   -0.001166   (  0.000011    0.000008    0.000005 )
      -0.001266   -0.002058   -0.000002   (  0.000020    0.000014    0.000010 )
      -0.003585    0.001376   -0.000259   (  0.000011    0.000007    0.000005 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 150 (total:150,skipped:0) (26.67%)
    unit cell:
       6.55(3) 10.53(6) 21.25(9)       
      83.1(5)  83.1(4)  75.2(4)  
      V = 1400(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 1726750503!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  2:   2 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  3:   3 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  4:   4 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
UM TTTSOLUTION  5:   5 43(sub) 62(all), aP(31, 0)   10.90   13.76   16.46  88.74  79.85  74.38 pr:   2340.47, r:    2340.47
UM TTTSOLUTION  6:   6 46(sub) 62(all), aP(31, 0)   13.16   14.95   15.21  77.86  74.94  78.93 pr:   2795.50, r:    2795.50
UM TTTSOLUTION  7:   7 47(sub) 62(all), aP(31, 0)   20.45   21.78   23.37  72.70  83.98  82.55 pr:   9829.84, r:    9829.84
Peak table: 136(sub) 136(all)
Best cell:    47 indexed, Niggli aP(31, 0):     9.93    10.56    14.55    72.20    74.44    84.33 prim:   1399.34, red:    1399.34
UM TTTSOLUTION  1:   8 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  2:   9 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  3:  10 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  4:  11 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
UM TTTSOLUTION  5:  12 43(sub) 62(all), aP(31, 0)   10.90   13.76   16.46  88.74  79.85  74.38 pr:   2340.47, r:    2340.47
UM TTTSOLUTION  6:  13 46(sub) 62(all), aP(31, 0)   13.16   14.95   15.21  77.86  74.94  78.93 pr:   2795.50, r:    2795.50
UM TTTSOLUTION  7:  14 47(sub) 62(all), aP(31, 0)   20.45   21.78   23.37  72.70  83.98  82.55 pr:   9829.84, r:    9829.84
Peak table: 136(sub) 136(all)
Best cell:    47 indexed, Niggli aP(31, 0):     9.93    10.56    14.55    72.20    74.44    84.33 prim:   1399.34, red:    1399.34
UM TTTSOLUTION  1:  15 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  16 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  17 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  18 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  19 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  20 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  21 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTTSOLUTION  1:  22 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  23 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  24 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  25 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  26 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  27 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  28 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTTSOLUTION  1:  29 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  30 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  31 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  32 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  33 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  34 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  35 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTTSOLUTION  1:  36 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  37 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  38 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  39 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  40 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  41 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  42 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  44 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  45 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  46 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  47 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  48 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  49 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTTSOLUTION  1:  50 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  51 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  52 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  53 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  54 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  55 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  56 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  58 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  59 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  4:  60 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  5:  61 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  6:  62 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
UM TTTSOLUTION  7:  63 50(sub) 63(all), aP(31, 0)   17.37   28.16   34.95  88.00  80.79  88.55 pr:  16866.12, r:   16866.12
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTTSOLUTION  1:  64 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  65 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  66 49(sub) 65(all), aP(44, 0)   13.09   24.21   30.11  90.81 100.85  92.93 pr:   9357.77, r:    9357.77
UM TTTSOLUTION  4:  67 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  5:  68 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  6:  69 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  7:  70 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  72 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  73 49(sub) 65(all), aP(44, 0)   13.09   24.21   30.11  90.81 100.85  92.93 pr:   9357.77, r:    9357.77
UM TTTSOLUTION  4:  74 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  5:  75 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  6:  76 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  7:  77 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
UM TTTSOLUTION  1:  78 52(sub) 67(all), aP(31, 0)   10.86   13.11   21.41  79.37  81.32  69.25 pr:   2789.60, r:    2789.60
UM TTTSOLUTION  2:  79 44(sub) 66(all), aP(31, 0)   13.98   15.02   24.80  72.82  77.40  73.17 pr:   4710.66, r:    4710.66
UM TTTSOLUTION  3:  80 49(sub) 65(all), aP(44, 0)   13.09   24.21   30.11  90.81 100.85  92.93 pr:   9357.77, r:    9357.77
UM TTTSOLUTION  4:  81 55(sub) 64(all), aP(31, 0)   13.14   15.09   29.62  79.19  87.22  78.91 pr:   5657.99, r:    5657.99
UM TTTSOLUTION  5:  82 47(sub) 63(all), aP(31, 0)    9.93   10.56   14.55  72.20  74.44  84.33 pr:   1399.34, r:    1399.34
UM TTTSOLUTION  6:  83 46(sub) 63(all), aP(44, 0)    9.91   21.80   32.72  93.73  91.52  95.38 pr:   7022.54, r:    7022.54
UM TTTSOLUTION  7:  84 54(sub) 63(all), aP(31, 0)   13.09   30.02   30.61  71.71  87.22  79.33 pr:  11219.13, r:   11219.13
Peak table: 136(sub) 136(all)
Best cell:    52 indexed, Niggli aP(31, 0):    10.86    13.11    21.41    79.37    81.32    69.25 prim:   2789.60, red:    2789.60
Make subset: 0.00001
Make T-vectors: 0.01355
Make unit cell: 0.28537
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 67 obs out of 136 (total:136,skipped:0) (49.26%)
   UB - matrix:
      -0.000058    0.000025   -0.001171   (  0.000011    0.000008    0.000005 )
      -0.002060    0.001663   -0.000004   (  0.000020    0.000014    0.000010 )
       0.001384    0.001230   -0.000256   (  0.000011    0.000007    0.000005 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.87(5) 13.10(7) 21.39(9)       
      79.4(4)  81.4(4)  69.4(5)  
      V = 2789(20) 
UB fit with 67 obs out of 136 (total:136,skipped:0) (49.26%)
   UB - matrix:
      -0.000056    0.000024   -0.001172   (  0.000008    0.000006    0.000005 )
      -0.002055    0.001660   -0.000006   (  0.000009    0.000007    0.000005 )
       0.001381    0.001234   -0.000256   (  0.000012    0.000010    0.000008 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.87(5) 13.10(7) 21.39(9)       
      79.4(4)  81.4(4)  69.4(5)  
      V = 2789(20) 
UB fit with 67 obs out of 136 (total:136,skipped:0) (49.26%)
   UB - matrix:
      -0.000056    0.000024   -0.001172   (  0.000008    0.000006    0.000005 )
      -0.002055    0.001660   -0.000006   (  0.000009    0.000007    0.000005 )
       0.001381    0.001234   -0.000256   (  0.000012    0.000010    0.000008 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.87(5) 13.10(7) 21.39(9)       
      79.4(4)  81.4(4)  69.4(5)  
      V = 2789(20) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 67 obs out of 136 (total:136,skipped:0) (49.26%)
   UB - matrix:
      -0.000056    0.000024   -0.001172   (  0.000008    0.000006    0.000005 )
      -0.002055    0.001660   -0.000006   (  0.000009    0.000007    0.000005 )
       0.001381    0.001234   -0.000256   (  0.000012    0.000010    0.000008 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.87(5) 13.10(7) 21.39(9)       
      79.4(4)  81.4(4)  69.4(5)  
      V = 2789(20) 
   UB - matrix:
      -0.000056    0.000024   -0.001172   (  0.000008    0.000006    0.000005 )
      -0.002055    0.001660   -0.000006   (  0.000009    0.000007    0.000005 )
       0.001381    0.001234   -0.000256   (  0.000012    0.000010    0.000008 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 67 obs out of 136 (total:136,skipped:0) (49.26%)
    unit cell:
      10.87(5) 13.10(7) 21.39(9)       
      79.4(4)  81.4(4)  69.4(5)  
      V = 2789(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 14:55:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:04 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 484 peaks in the peak location table
484 peak locations are merged to 139 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 139 unindexed peaks to the CrysAlis peak table (139 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:04 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...
148 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 1726750504!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 148(sub) 148(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05481
Make unit cell: 0.03183
Primitive unit cell refinement
UB fit with 32 obs out of 148 (total:148,skipped:0) (21.62%)
   UB - matrix:
      -0.000066    0.000029   -0.001166   (  0.000007    0.000006    0.000005 )
      -0.002057    0.001658   -0.000003   (  0.000012    0.000011    0.000008 )
       0.001377    0.001235   -0.000259   (  0.000007    0.000006    0.000005 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.88(5) 13.11(6) 21.48(9)       
      79.2(4)  81.3(4)  69.3(4)  
      V = 2804(20) 
   UB - matrix:
      -0.000066    0.000029   -0.001166   (  0.000007    0.000006    0.000005 )
      -0.002057    0.001658   -0.000003   (  0.000012    0.000011    0.000008 )
       0.001377    0.001235   -0.000259   (  0.000007    0.000006    0.000005 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 148 (total:148,skipped:0) (21.62%)
    unit cell:
      10.88(5) 13.11(6) 21.48(9)       
      79.2(4)  81.3(4)  69.3(4)  
      V = 2804(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 1726750504!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  2:   2 44(sub) 63(all), aP(31, 0)   13.91   14.53   15.28  66.25  87.55  88.29 pr:   2824.15, r:    2824.15
UM TTTSOLUTION  3:   3 47(sub) 62(all), aP(44, 0)   10.94   13.73   15.05 116.10  97.29 105.07 pr:   1882.48, r:    1882.48
UM TTTSOLUTION  4:   4 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
UM TTTSOLUTION  5:   5 45(sub) 61(all), aP(31, 0)   10.02   10.90   13.74  74.54  77.31  87.77 pr:   1409.86, r:    1409.86
UM TTTSOLUTION  6:   6 41(sub) 61(all), aP(44, 0)   13.81   14.54   14.98 117.97 111.05  95.99 pr:   2338.99, r:    2338.99
UM TTTSOLUTION  7:   7 40(sub) 58(all), aP(44, 0)   10.90   13.05   35.55  96.19  93.84 110.38 pr:   4683.73, r:    4683.73
Peak table: 139(sub) 139(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.55     7.56    18.97    90.08    93.39    89.42 prim:    468.78, red:     937.55
UM TTTSOLUTION  1:   8 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  2:   9 44(sub) 63(all), aP(31, 0)   13.91   14.53   15.28  66.25  87.55  88.29 pr:   2824.15, r:    2824.15
UM TTTSOLUTION  3:  10 47(sub) 62(all), aP(44, 0)   10.94   13.73   15.05 116.10  97.29 105.07 pr:   1882.48, r:    1882.48
UM TTTSOLUTION  4:  11 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
UM TTTSOLUTION  5:  12 45(sub) 61(all), aP(31, 0)   10.02   10.90   13.74  74.54  77.31  87.77 pr:   1409.86, r:    1409.86
UM TTTSOLUTION  6:  13 41(sub) 61(all), aP(44, 0)   13.81   14.54   14.98 117.97 111.05  95.99 pr:   2338.99, r:    2338.99
UM TTTSOLUTION  7:  14 40(sub) 58(all), aP(44, 0)   10.90   13.05   35.55  96.19  93.84 110.38 pr:   4683.73, r:    4683.73
Peak table: 139(sub) 139(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.55     7.56    18.97    90.08    93.39    89.42 prim:    468.78, red:     937.55
UM TTTSOLUTION  1:  15 44(sub) 63(all), aP(31, 0)   13.91   14.53   15.28  66.25  87.55  88.29 pr:   2824.15, r:    2824.15
UM TTTSOLUTION  2:  16 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  3:  17 47(sub) 62(all), aP(44, 0)   10.94   13.73   15.05 116.10  97.29 105.07 pr:   1882.48, r:    1882.48
UM TTTSOLUTION  4:  18 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  5:  19 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
UM TTTSOLUTION  6:  20 45(sub) 61(all), aP(31, 0)   10.02   10.90   13.74  74.54  77.31  87.77 pr:   1409.86, r:    1409.86
UM TTTSOLUTION  7:  21 41(sub) 61(all), aP(44, 0)   13.81   14.54   14.98 117.97 111.05  95.99 pr:   2338.99, r:    2338.99
Peak table: 139(sub) 139(all)
Best cell:    44 indexed, Niggli aP(31, 0):    13.91    14.53    15.28    66.25    87.55    88.29 prim:   2824.15, red:    2824.15
UM TTTSOLUTION  1:  22 44(sub) 63(all), aP(31, 0)   13.91   14.53   15.28  66.25  87.55  88.29 pr:   2824.15, r:    2824.15
UM TTTSOLUTION  2:  23 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  3:  24 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  25 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  5:  26 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
UM TTTSOLUTION  6:  27 49(sub) 61(all), mP(35, 1)   12.92    7.84   19.55  90.54 105.05  90.46 pr:   1911.91, r:    1911.91
UM TTTSOLUTION  7:  28 45(sub) 61(all), aP(31, 0)   10.02   10.90   13.74  74.54  77.31  87.77 pr:   1409.86, r:    1409.86
Peak table: 139(sub) 139(all)
Best cell:    44 indexed, Niggli aP(31, 0):    13.91    14.53    15.28    66.25    87.55    88.29 prim:   2824.15, red:    2824.15
UM TTTSOLUTION  1:  29 44(sub) 63(all), aP(31, 0)   13.91   14.53   15.28  66.25  87.55  88.29 pr:   2824.15, r:    2824.15
UM TTTSOLUTION  2:  30 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  3:  31 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  32 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  5:  33 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  6:  34 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
UM TTTSOLUTION  7:  35 46(sub) 61(all), mC(14, 2)   13.12   15.03   18.97  90.11  93.33  89.38 pr:   1866.92, r:    3733.85
Peak table: 139(sub) 139(all)
Best cell:    44 indexed, Niggli aP(31, 0):    13.91    14.53    15.28    66.25    87.55    88.29 prim:   2824.15, red:    2824.15
UM TTTSOLUTION  1:  36 44(sub) 63(all), aP(31, 0)   13.91   14.53   15.28  66.25  87.55  88.29 pr:   2824.15, r:    2824.15
UM TTTSOLUTION  2:  37 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  3:  38 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  39 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  5:  40 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  6:  41 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
UM TTTSOLUTION  7:  42 46(sub) 61(all), mC(14, 2)   13.12   15.03   18.97  90.11  93.33  89.38 pr:   1866.92, r:    3733.85
Peak table: 139(sub) 139(all)
Best cell:    44 indexed, Niggli aP(31, 0):    13.91    14.53    15.28    66.25    87.55    88.29 prim:   2824.15, red:    2824.15
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  2:  44 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  3:  45 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  4:  46 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  5:  47 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  6:  48 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  7:  49 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
Peak table: 139(sub) 139(all)
Best cell:    56 indexed, Niggli aP(31, 0):    10.90    13.07    21.43    79.41    81.79    69.64 prim:   2804.19, red:    2804.19
UM TTTSOLUTION  1:  50 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  2:  51 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  3:  52 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  4:  53 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  5:  54 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  6:  55 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
UM TTTSOLUTION  7:  56 47(sub) 61(all), mI(39, 2)   12.89    7.77   19.65  89.92 105.47  89.98 pr:    948.57, r:    1897.13
Peak table: 139(sub) 139(all)
Best cell:    56 indexed, Niggli aP(31, 0):    10.90    13.07    21.43    79.41    81.79    69.64 prim:   2804.19, red:    2804.19
UM TTTSOLUTION  1:  57 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  2:  58 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3:  59 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  60 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5:  61 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  6:  62 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  7:  63 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
Peak table: 139(sub) 139(all)
Best cell:    56 indexed, Niggli aP(31, 0):    10.90    13.07    21.43    79.41    81.79    69.64 prim:   2804.19, red:    2804.19
UM TTTSOLUTION  1:  64 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  2:  65 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3:  66 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  67 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5:  68 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  6:  69 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  7:  70 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
Peak table: 139(sub) 139(all)
Best cell:    56 indexed, Niggli aP(31, 0):    10.90    13.07    21.43    79.41    81.79    69.64 prim:   2804.19, red:    2804.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  2:  72 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3:  73 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  74 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5:  75 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  6:  76 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
UM TTTSOLUTION  7:  77 47(sub) 61(all), mI(41, 2)    6.55    7.56   18.97  90.08  93.39  89.42 pr:    468.78, r:     937.55
Peak table: 139(sub) 139(all)
Best cell:    56 indexed, Niggli aP(31, 0):    10.90    13.07    21.43    79.41    81.79    69.64 prim:   2804.19, red:    2804.19
UM TTTSOLUTION  1:  78 51(sub) 64(all), aP(31, 0)    6.54   10.56   21.21  83.32  82.95  75.08 pr:   1398.02, r:    1398.02
UM TTTSOLUTION  2:  79 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3:  80 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  81 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5:  82 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  6:  83 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  7:  84 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
Peak table: 139(sub) 139(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.54    10.56    21.21    83.32    82.95    75.08 prim:   1398.02, red:    1398.02
UM TTTSOLUTION  1:  85 51(sub) 64(all), aP(31, 0)    6.54   10.56   21.21  83.32  82.95  75.08 pr:   1398.02, r:    1398.02
UM TTTSOLUTION  2:  86 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3:  87 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  88 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5:  89 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  6:  90 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  7:  91 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
Peak table: 139(sub) 139(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.54    10.56    21.21    83.32    82.95    75.08 prim:   1398.02, red:    1398.02
UM TTTSOLUTION  1:  92 51(sub) 64(all), aP(31, 0)    6.54   10.56   21.21  83.32  82.95  75.08 pr:   1398.02, r:    1398.02
UM TTTSOLUTION  2:  93 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3:  94 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4:  95 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5:  96 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  6:  97 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  7:  98 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
Peak table: 139(sub) 139(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.54    10.56    21.21    83.32    82.95    75.08 prim:   1398.02, red:    1398.02
UM TTTSOLUTION  1:  99 51(sub) 64(all), aP(31, 0)    6.54   10.56   21.21  83.32  82.95  75.08 pr:   1398.02, r:    1398.02
UM TTTSOLUTION  2: 100 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3: 101 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4: 102 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5: 103 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  6: 104 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  7: 105 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
Peak table: 139(sub) 139(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.54    10.56    21.21    83.32    82.95    75.08 prim:   1398.02, red:    1398.02
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 106 51(sub) 64(all), aP(31, 0)    6.54   10.56   21.21  83.32  82.95  75.08 pr:   1398.02, r:    1398.02
UM TTTSOLUTION  2: 107 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3: 108 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4: 109 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5: 110 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  6: 111 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  7: 112 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
Peak table: 139(sub) 139(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.54    10.56    21.21    83.32    82.95    75.08 prim:   1398.02, red:    1398.02
UM TTTSOLUTION  1: 113 51(sub) 64(all), aP(31, 0)    6.54   10.56   21.21  83.32  82.95  75.08 pr:   1398.02, r:    1398.02
UM TTTSOLUTION  2: 114 51(sub) 66(all), aP(31, 0)   13.78   15.17   19.70  78.72  72.75  73.67 pr:   3745.70, r:    3745.70
UM TTTSOLUTION  3: 115 49(sub) 66(all), aP(31, 0)   13.96   14.94   24.81  73.00  77.59  73.49 pr:   4693.56, r:    4693.56
UM TTTSOLUTION  4: 116 47(sub) 65(all), aP(44, 0)   21.76   23.60   30.33 105.53  97.56 114.10 pr:  13175.66, r:   13175.66
UM TTTSOLUTION  5: 117 56(sub) 67(all), aP(31, 0)   10.90   13.07   21.43  79.41  81.79  69.64 pr:   2804.19, r:    2804.19
UM TTTSOLUTION  6: 118 48(sub) 64(all), aP(44, 0)   13.87   14.52   21.13  91.00  98.53  91.79 pr:   4205.68, r:    4205.68
UM TTTSOLUTION  7: 119 49(sub) 63(all), aP(44, 0)   15.27   17.35   21.70  94.00  97.75  98.01 pr:   5616.45, r:    5616.45
Peak table: 139(sub) 139(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.54    10.56    21.21    83.32    82.95    75.08 prim:   1398.02, red:    1398.02
Make subset: 0.00001
Make T-vectors: 0.01885
Make unit cell: 0.35071
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 139 (total:139,skipped:0) (46.04%)
   UB - matrix:
       0.001179   -0.000060   -0.001170   (  0.000007    0.000006    0.000005 )
      -0.001258   -0.002053   -0.000007   (  0.000012    0.000011    0.000008 )
      -0.003602    0.001373   -0.000252   (  0.000007    0.000006    0.000005 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3) 10.55(5) 21.16(9)       
      83.1(4)  82.9(4)  74.9(4)  
      V = 1395(11) 
UB fit with 64 obs out of 139 (total:139,skipped:0) (46.04%)
   UB - matrix:
       0.001185   -0.000054   -0.001173   (  0.000011    0.000008    0.000005 )
      -0.001257   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003596    0.001381   -0.000255   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3) 10.55(5) 21.16(9)       
      83.1(4)  82.9(4)  74.9(4)  
      V = 1395(11) 
UB fit with 64 obs out of 139 (total:139,skipped:0) (46.04%)
   UB - matrix:
       0.001185   -0.000054   -0.001173   (  0.000011    0.000008    0.000005 )
      -0.001257   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003596    0.001381   -0.000255   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3) 10.55(5) 21.16(9)       
      83.1(4)  82.9(4)  74.9(4)  
      V = 1395(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 64 obs out of 139 (total:139,skipped:0) (46.04%)
   UB - matrix:
       0.001185   -0.000054   -0.001173   (  0.000011    0.000008    0.000005 )
      -0.001257   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003596    0.001381   -0.000255   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(3) 10.55(5) 21.16(9)       
      83.1(4)  82.9(4)  74.9(4)  
      V = 1395(11) 
   UB - matrix:
       0.001185   -0.000054   -0.001173   (  0.000011    0.000008    0.000005 )
      -0.001257   -0.002052   -0.000007   (  0.000015    0.000011    0.000007 )
      -0.003596    0.001381   -0.000255   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 139 (total:139,skipped:0) (46.04%)
    unit cell:
       6.55(3) 10.55(5) 21.16(9)       
      83.1(4)  82.9(4)  74.9(4)  
      V = 1395(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 14:55:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 514 peaks in the peak location table
514 peak locations are merged to 152 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 152 unindexed peaks to the CrysAlis peak table (152 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:05 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
197 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 1726750505!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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)!
UM TTTSOLUTION  1:   1 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  2:   2 36(sub) 32(all), aP(31, 0)    9.44    9.58   12.16  87.39  89.54  84.36 pr:   1094.10, r:    1094.10
Peak table: 197(sub) 197(all)
Best cell:    43 indexed, Niggli aP(44, 0):     3.43     7.46    10.16   107.50    91.91    99.07 prim:    243.63, red:     243.63
UM TTTSOLUTION  1:   3 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:   4 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  3:   5 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  4:   6 32(sub) 38(all), aP(31, 0)    4.21   13.05   14.41  74.94  81.94  87.75 pr:    757.09, r:     757.09
UM TTTSOLUTION  5:   7 36(sub) 32(all), aP(31, 0)    9.44    9.58   12.16  87.39  89.54  84.36 pr:   1094.10, r:    1094.10
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTTSOLUTION  1:   8 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:   9 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  3:  10 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  4:  11 32(sub) 38(all), aP(31, 0)    4.21   13.05   14.41  74.94  81.94  87.75 pr:    757.09, r:     757.09
UM TTTSOLUTION  5:  12 36(sub) 32(all), aP(31, 0)    9.44    9.58   12.16  87.39  89.54  84.36 pr:   1094.10, r:    1094.10
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTTSOLUTION  1:  13 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:  14 41(sub) 44(all), aP(44, 0)    6.66   10.59   40.78  91.80  90.88 102.20 pr:   2808.38, r:    2808.38
UM TTTSOLUTION  3:  15 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  4:  16 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  5:  17 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
UM TTTSOLUTION  6:  18 32(sub) 38(all), aP(31, 0)    4.21   13.05   14.41  74.94  81.94  87.75 pr:    757.09, r:     757.09
UM TTTSOLUTION  7:  19 33(sub) 32(all), aP(44, 0)    3.84    5.84    9.35  94.31  97.70  94.31 pr:    206.62, r:     206.62
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTTSOLUTION  1:  20 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:  21 41(sub) 44(all), aP(44, 0)    6.66   10.59   40.78  91.80  90.88 102.20 pr:   2808.38, r:    2808.38
UM TTTSOLUTION  3:  22 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  4:  23 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  5:  24 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
UM TTTSOLUTION  6:  25 32(sub) 38(all), aP(31, 0)    4.21   13.05   14.41  74.94  81.94  87.75 pr:    757.09, r:     757.09
UM TTTSOLUTION  7:  26 33(sub) 32(all), aP(44, 0)    3.84    5.84    9.35  94.31  97.70  94.31 pr:    206.62, r:     206.62
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:  28 41(sub) 44(all), aP(44, 0)    6.66   10.59   40.78  91.80  90.88 102.20 pr:   2808.38, r:    2808.38
UM TTTSOLUTION  3:  29 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  4:  30 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  5:  31 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
UM TTTSOLUTION  6:  32 32(sub) 38(all), aP(31, 0)    4.21   13.05   14.41  74.94  81.94  87.75 pr:    757.09, r:     757.09
UM TTTSOLUTION  7:  33 33(sub) 32(all), aP(44, 0)    3.84    5.84    9.35  94.31  97.70  94.31 pr:    206.62, r:     206.62
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTTSOLUTION  1:  34 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:  35 41(sub) 44(all), aP(44, 0)    6.66   10.59   40.78  91.80  90.88 102.20 pr:   2808.38, r:    2808.38
UM TTTSOLUTION  3:  36 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  4:  37 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  5:  38 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
UM TTTSOLUTION  6:  39 32(sub) 38(all), aP(31, 0)    4.21   13.05   14.41  74.94  81.94  87.75 pr:    757.09, r:     757.09
UM TTTSOLUTION  7:  40 33(sub) 32(all), aP(44, 0)    3.84    5.84    9.35  94.31  97.70  94.31 pr:    206.62, r:     206.62
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:  42 41(sub) 44(all), aP(44, 0)    6.66   10.59   40.78  91.80  90.88 102.20 pr:   2808.38, r:    2808.38
UM TTTSOLUTION  3:  43 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  4:  44 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  5:  45 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
UM TTTSOLUTION  6:  46 33(sub) 32(all), aP(44, 0)    3.84    5.84    9.35  94.31  97.70  94.31 pr:    206.62, r:     206.62
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTTSOLUTION  1:  47 35(sub) 43(all), mI(43, 2)    3.62   26.63   10.59  90.24  98.22  89.24 pr:    505.09, r:    1010.18
UM TTTSOLUTION  2:  48 41(sub) 44(all), aP(44, 0)    6.66   10.59   40.78  91.80  90.88 102.20 pr:   2808.38, r:    2808.38
UM TTTSOLUTION  3:  49 31(sub) 41(all), aP(44, 0)   13.40   15.39   24.75 104.02  95.68  94.40 pr:   4899.22, r:    4899.22
UM TTTSOLUTION  4:  50 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  5:  51 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
UM TTTSOLUTION  6:  52 31(sub) 38(all), aP(44, 0)    6.60   13.38   15.52  98.19  92.30  92.30 pr:   1353.45, r:    1353.45
UM TTTSOLUTION  7:  53 30(sub) 36(all), aP(31, 0)   15.30   17.73   26.53  76.46  87.89  71.12 pr:   6613.54, r:    6613.54
Peak table: 197(sub) 197(all)
Best cell:    35 indexed, Niggli mI(43, 2):     3.62    26.63    10.59    90.24    98.22    89.24 prim:    505.09, red:    1010.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 38(sub) 46(all), mC(27, 2)   20.76    6.73   43.83  89.21 107.50  89.29 pr:   2920.87, r:    5841.75
UM TTTSOLUTION  2:  55 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
UM TTTSOLUTION  3:  56 42(sub) 39(all), aP(44, 0)   13.70   15.27   38.10  97.83 100.13  93.88 pr:   7736.40, r:    7736.40
Peak table: 197(sub) 197(all)
Best cell:    38 indexed, Niggli mC(27, 2):    20.76     6.73    43.83    89.21   107.50    89.29 prim:   2920.87, red:    5841.75
UM TTTSOLUTION  1:  57 54(sub) 54(all), aP(44, 0)    9.00   10.14   25.22  96.99  98.24 107.10 pr:   2144.10, r:    2144.10
UM TTTSOLUTION  2:  58 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
Peak table: 197(sub) 197(all)
Best cell:    54 indexed, Niggli aP(44, 0):     9.00    10.14    25.22    96.99    98.24   107.10 prim:   2144.10, red:    2144.10
UM TTTSOLUTION  1:  59 54(sub) 54(all), aP(44, 0)    9.00   10.14   25.22  96.99  98.24 107.10 pr:   2144.10, r:    2144.10
UM TTTSOLUTION  2:  60 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
Peak table: 197(sub) 197(all)
Best cell:    54 indexed, Niggli aP(44, 0):     9.00    10.14    25.22    96.99    98.24   107.10 prim:   2144.10, red:    2144.10
UM TTTSOLUTION  1:  61 54(sub) 54(all), aP(44, 0)    9.00   10.14   25.22  96.99  98.24 107.10 pr:   2144.10, r:    2144.10
UM TTTSOLUTION  2:  62 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
Peak table: 197(sub) 197(all)
Best cell:    54 indexed, Niggli aP(44, 0):     9.00    10.14    25.22    96.99    98.24   107.10 prim:   2144.10, red:    2144.10
UM TTTSOLUTION  1:  63 54(sub) 54(all), aP(44, 0)    9.00   10.14   25.22  96.99  98.24 107.10 pr:   2144.10, r:    2144.10
UM TTTSOLUTION  2:  64 43(sub) 40(all), aP(44, 0)    3.43    7.46   10.16 107.50  91.91  99.07 pr:    243.63, r:     243.63
Peak table: 197(sub) 197(all)
Best cell:    54 indexed, Niggli aP(44, 0):     9.00    10.14    25.22    96.99    98.24   107.10 prim:   2144.10, red:    2144.10
Make subset: 0.00002
Make T-vectors: 0.06501
Make unit cell: 0.15925
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 41 obs out of 197 (total:197,skipped:0) (20.81%)
   UB - matrix:
      -0.002710   -0.001653   -0.000419   (  0.000011    0.000008    0.000005 )
       0.000031   -0.001260    0.000797   (  0.000015    0.000011    0.000007 )
      -0.001219    0.001610    0.000482   (  0.000017    0.000012    0.000008 )
   M - matrix:
       0.000009    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.94(8) 10.26(5)  25.78(13)       
      96.7(4)  92.6(5)  108.8(6)   
      V = 2214(20) 
UB fit with 41 obs out of 197 (total:197,skipped:0) (20.81%)
   UB - matrix:
      -0.002703   -0.001602   -0.000365   (  0.000042    0.000009    0.000010 )
      -0.000171   -0.001287    0.000777   (  0.000020    0.000004    0.000005 )
      -0.001237    0.001608    0.000481   (  0.000014    0.000003    0.000003 )
   M - matrix:
       0.000009    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.94(8) 10.26(5)  25.78(13)       
      96.7(4)  92.6(5)  108.8(6)   
      V = 2214(20) 
UB fit with 54 obs out of 197 (total:197,skipped:0) (27.41%)
   UB - matrix:
      -0.002544   -0.001575   -0.000339   (  0.000042    0.000012    0.000013 )
      -0.000137   -0.001278    0.000783   (  0.000025    0.000007    0.000008 )
      -0.001221    0.001610    0.000484   (  0.000010    0.000003    0.000003 )
   M - matrix:
       0.000008    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.32(9) 10.23(6)  25.79(18)       
      96.3(5)  91.3(7)  107.4(7)   
      V = 2330(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 41 obs out of 197 (total:197,skipped:0) (20.81%)
   UB - matrix:
      -0.002703   -0.001602   -0.000365   (  0.000042    0.000009    0.000010 )
      -0.000171   -0.001287    0.000777   (  0.000020    0.000004    0.000005 )
      -0.001237    0.001608    0.000481   (  0.000014    0.000003    0.000003 )
   M - matrix:
       0.000009    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.94(8) 10.26(5)  25.78(13)       
      96.7(4)  92.6(5)  108.8(6)   
      V = 2214(20) 
   UB - matrix:
      -0.002544   -0.001575   -0.000339   (  0.000042    0.000012    0.000013 )
      -0.000137   -0.001278    0.000783   (  0.000025    0.000007    0.000008 )
      -0.001221    0.001610    0.000484   (  0.000010    0.000003    0.000003 )
   M - matrix:
       0.000008    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 197 (total:197,skipped:0) (28.43%)
    unit cell:
       9.32(9) 10.23(6)  25.79(18)       
      96.3(5)  91.3(7)  107.4(7)   
      V = 2330(30) 
   UB - matrix:
      -0.002822   -0.001661   -0.000431   (  0.000032    0.000011    0.000012 )
      -0.000176   -0.001280    0.000772   (  0.000026    0.000009    0.000010 )
      -0.001304    0.001593    0.000458   (  0.000022    0.000008    0.000009 )
   M - matrix:
       0.000010    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 152 (total:152,skipped:0) (26.97%)
    unit cell:
       8.64(7) 10.25(8)  25.7(2)       
      97.5(7)  95.9(7)  109.1(7) 
      V = 2106(30) 
   UB - matrix:
      -0.002926   -0.001675   -0.000451   (  0.000040    0.000011    0.000015 )
      -0.000220   -0.001285    0.000764   (  0.000020    0.000005    0.000007 )
      -0.001302    0.001597    0.000462   (  0.000014    0.000004    0.000005 )
   M - matrix:
       0.000010    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 152 (total:152,skipped:0) (30.26%)
    unit cell:
       8.45(7) 10.29(6)  25.74(17)       
      98.2(5)  96.3(6)  110.1(7)   
      V = 2050(20) 
   UB - matrix:
      -0.002940   -0.001670   -0.000447   (  0.000045    0.000012    0.000016 )
      -0.000223   -0.001281    0.000768   (  0.000020    0.000005    0.000007 )
      -0.001301    0.001601    0.000465   (  0.000014    0.000004    0.000005 )
   M - matrix:
       0.000010    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 47 obs out of 152 (total:152,skipped:0) (30.92%)
    unit cell:
       8.41(8) 10.30(6)  25.65(18)       
      98.2(5)  96.1(7)  110.1(7)   
      V = 2037(20) 
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 14:55:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 545 peaks in the peak location table
545 peak locations are merged to 157 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 157 unindexed peaks to the CrysAlis peak table (157 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:05 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
192 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 1726750505!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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: 0.07725
Make unit cell: 0.05792
Primitive unit cell refinement
UB fit with 52 obs out of 192 (total:192,skipped:0) (27.08%)
   UB - matrix:
      -0.002703   -0.001602   -0.000365   (  0.000045    0.000012    0.000016 )
      -0.000171   -0.001287    0.000777   (  0.000020    0.000005    0.000007 )
      -0.001237    0.001608    0.000481   (  0.000014    0.000004    0.000005 )
   M - matrix:
       0.000008    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.43(10) 10.21(7)  25.8(2)       
      96.1(6)   91.1(7)  106.5(8) 
      V = 2365(30) 
   UB - matrix:
      -0.002490   -0.001567   -0.000330   (  0.000047    0.000013    0.000014 )
      -0.000112   -0.001273    0.000786   (  0.000029    0.000008    0.000009 )
      -0.001228    0.001609    0.000484   (  0.000011    0.000003    0.000003 )
   M - matrix:
       0.000008    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 192 (total:192,skipped:0) (27.08%)
    unit cell:
       9.43(10) 10.21(7)  25.8(2)       
      96.1(6)   91.1(7)  106.5(8) 
      V = 2365(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 1726750506!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 53(sub) 75(all), aP(31, 0)    6.59   10.61   14.88  69.68  79.84  74.38 pr:    935.43, r:     935.43
UM TTTSOLUTION  2:   2 53(sub) 73(all), aP(31, 0)    6.59   10.54   21.27  82.95  81.66  75.18 pr:   1407.09, r:    1407.09
UM TTTSOLUTION  3:   3 52(sub) 69(all), aP(44, 0)   13.06   18.97   21.41 115.44  97.18  93.30 pr:   4716.19, r:    4716.19
UM TTTSOLUTION  4:   4 50(sub) 68(all), aP(44, 0)   10.62   15.15   19.77 112.47  95.35 102.95 pr:   2806.40, r:    2806.40
UM TTTSOLUTION  5:   5 58(sub) 66(all), mI(37, 2)    8.05    6.35   19.56  89.48  98.06  89.35 pr:    495.24, r:     990.49
UM TTTSOLUTION  6:   6 53(sub) 66(all), aP(31, 0)   10.58   21.01   21.32  64.21  83.70  83.41 pr:   4229.77, r:    4229.77
UM TTTSOLUTION  7:   7 41(sub) 65(all), mI(10, 2)   23.10   19.82   29.84  90.51 105.94  89.48 pr:   6567.44, r:   13134.87
Peak table: 157(sub) 157(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.59    10.61    14.88    69.68    79.84    74.38 prim:    935.43, red:     935.43
UM TTTSOLUTION  1:   8 53(sub) 75(all), aP(31, 0)    6.59   10.61   14.88  69.68  79.84  74.38 pr:    935.43, r:     935.43
UM TTTSOLUTION  2:   9 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  3:  10 54(sub) 77(all), aP(31, 0)    9.95   18.13   19.71  70.04  79.72  84.29 pr:   3286.47, r:    3286.47
UM TTTSOLUTION  4:  11 60(sub) 71(all), mI(25, 2)    6.55   22.60   18.98  89.97  93.34  89.26 pr:   1402.18, r:    2804.36
UM TTTSOLUTION  5:  12 52(sub) 69(all), aP(44, 0)   13.06   18.97   21.41 115.44  97.18  93.30 pr:   4716.19, r:    4716.19
UM TTTSOLUTION  6:  13 50(sub) 68(all), aP(44, 0)   10.62   15.15   19.77 112.47  95.35 102.95 pr:   2806.40, r:    2806.40
UM TTTSOLUTION  7:  14 58(sub) 66(all), mI(37, 2)    8.05    6.35   19.56  89.48  98.06  89.35 pr:    495.24, r:     990.49
Peak table: 157(sub) 157(all)
Best cell:    53 indexed, Niggli aP(31, 0):     6.59    10.61    14.88    69.68    79.84    74.38 prim:    935.43, red:     935.43
UM TTTSOLUTION  1:  15 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  16 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  3:  17 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  18 54(sub) 77(all), aP(31, 0)    9.95   18.13   19.71  70.04  79.72  84.29 pr:   3286.47, r:    3286.47
UM TTTSOLUTION  5:  19 56(sub) 72(all), mI(39, 2)   13.00    7.61   19.68  90.08 105.71  89.34 pr:    936.43, r:    1872.85
UM TTTSOLUTION  6:  20 60(sub) 71(all), mI(25, 2)    6.55   22.60   18.98  89.97  93.34  89.26 pr:   1402.18, r:    2804.36
UM TTTSOLUTION  7:  21 46(sub) 70(all), mC(25, 2)   19.69   22.91   13.02  90.31 105.78  89.64 pr:   2826.00, r:    5652.01
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTTSOLUTION  1:  22 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  23 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  3:  24 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  25 54(sub) 77(all), aP(31, 0)    9.95   18.13   19.71  70.04  79.72  84.29 pr:   3286.47, r:    3286.47
UM TTTSOLUTION  5:  26 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  27 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  28 56(sub) 72(all), mI(39, 2)   13.00    7.61   19.68  90.08 105.71  89.34 pr:    936.43, r:    1872.85
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTTSOLUTION  1:  29 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  30 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  3:  31 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  32 54(sub) 77(all), aP(31, 0)    9.95   18.13   19.71  70.04  79.72  84.29 pr:   3286.47, r:    3286.47
UM TTTSOLUTION  5:  33 50(sub) 73(all), mI(27, 2)   18.97    7.54   19.72  90.67  93.28  90.05 pr:   1408.40, r:    2816.81
UM TTTSOLUTION  6:  34 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  7:  35 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTTSOLUTION  1:  36 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  37 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  3:  38 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  4:  39 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  5:  40 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  6:  41 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
UM TTTSOLUTION  7:  42 61(sub) 71(all), mI(25, 2)    6.55   22.63   18.98  89.96  93.33  89.32 pr:   1404.41, r:    2808.82
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  44 53(sub) 77(all), aP(44, 0)   13.11   15.08   24.20  90.87  92.76 101.00 pr:   4689.26, r:    4689.26
UM TTTSOLUTION  3:  45 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  46 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  5:  47 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  48 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  49 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTTSOLUTION  1:  50 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  51 53(sub) 77(all), aP(44, 0)   13.11   15.08   24.20  90.87  92.76 101.00 pr:   4689.26, r:    4689.26
UM TTTSOLUTION  3:  52 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  53 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  5:  54 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  55 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  56 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  58 53(sub) 77(all), aP(44, 0)   13.11   15.08   24.20  90.87  92.76 101.00 pr:   4689.26, r:    4689.26
UM TTTSOLUTION  3:  59 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  60 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  5:  61 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  62 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  63 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTTSOLUTION  1:  64 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  65 53(sub) 77(all), aP(44, 0)   13.11   15.08   24.20  90.87  92.76 101.00 pr:   4689.26, r:    4689.26
UM TTTSOLUTION  3:  66 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  67 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  5:  68 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  69 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  70 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  72 53(sub) 77(all), aP(44, 0)   13.11   15.08   24.20  90.87  92.76 101.00 pr:   4689.26, r:    4689.26
UM TTTSOLUTION  3:  73 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  74 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  5:  75 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  76 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  77 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
UM TTTSOLUTION  1:  78 54(sub) 74(all), aP(44, 0)    6.57   14.98   20.47 107.14  92.69 100.10 pr:   1882.88, r:    1882.88
UM TTTSOLUTION  2:  79 53(sub) 77(all), aP(44, 0)   13.11   15.08   24.20  90.87  92.76 101.00 pr:   4689.26, r:    4689.26
UM TTTSOLUTION  3:  80 53(sub) 76(all), aP(44, 0)   13.83   14.51   21.21  91.18  98.27  92.15 pr:   4207.26, r:    4207.26
UM TTTSOLUTION  4:  81 55(sub) 77(all), aP(31, 0)   13.84   15.09   19.79  78.52  72.36  73.60 pr:   3750.28, r:    3750.28
UM TTTSOLUTION  5:  82 51(sub) 73(all), aP(31, 0)   13.21   14.88   29.42  80.30  88.77  80.05 pr:   5614.41, r:    5614.41
UM TTTSOLUTION  6:  83 55(sub) 72(all), mI(41, 2)    6.56    7.54   18.98  89.99  93.30  89.23 pr:    468.77, r:     937.54
UM TTTSOLUTION  7:  84 58(sub) 72(all), mC(39, 2)   19.69    7.58   13.04  90.65 105.80  89.56 pr:    936.15, r:    1872.31
Peak table: 157(sub) 157(all)
Best cell:    54 indexed, Niggli aP(44, 0):     6.57    14.98    20.47   107.14    92.69   100.10 prim:   1882.88, red:    1882.88
Make subset: 0.00001
Make T-vectors: 0.01573
Make unit cell: 0.22441
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
   UB - matrix:
       0.001430    0.001749    0.000259   (  0.000047    0.000013    0.000014 )
      -0.002255    0.000022   -0.001018   (  0.000029    0.000008    0.000009 )
      -0.002849    0.000375    0.000750   (  0.000011    0.000003    0.000003 )
   M - matrix:
       0.000015    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3) 14.97(6) 20.44(8)       
      107.3(3)  92.7(3)  100.0(3)  
      V = 1880(13) 
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
   UB - matrix:
       0.001430    0.001750    0.000259   (  0.000014    0.000007    0.000004 )
      -0.002259    0.000021   -0.001019   (  0.000012    0.000006    0.000004 )
      -0.002841    0.000381    0.000754   (  0.000018    0.000009    0.000006 )
   M - matrix:
       0.000015    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3) 14.97(6) 20.44(8)       
      107.3(3)  92.7(3)  100.0(3)  
      V = 1880(13) 
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
   UB - matrix:
       0.001430    0.001750    0.000259   (  0.000014    0.000007    0.000004 )
      -0.002259    0.000021   -0.001019   (  0.000012    0.000006    0.000004 )
      -0.002841    0.000381    0.000754   (  0.000018    0.000009    0.000006 )
   M - matrix:
       0.000015    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3) 14.97(6) 20.44(8)       
      107.3(3)  92.7(3)  100.0(3)  
      V = 1880(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
   UB - matrix:
       0.001430    0.001750    0.000259   (  0.000014    0.000007    0.000004 )
      -0.002259    0.000021   -0.001019   (  0.000012    0.000006    0.000004 )
      -0.002841    0.000381    0.000754   (  0.000018    0.000009    0.000006 )
   M - matrix:
       0.000015    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.57(3) 14.97(6) 20.44(8)       
      107.3(3)  92.7(3)  100.0(3)  
      V = 1880(13) 
   UB - matrix:
       0.001430    0.001750    0.000259   (  0.000014    0.000007    0.000004 )
      -0.002259    0.000021   -0.001019   (  0.000012    0.000006    0.000004 )
      -0.002841    0.000381    0.000754   (  0.000018    0.000009    0.000006 )
   M - matrix:
       0.000015    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
    unit cell:
        6.57(3) 14.97(6) 20.44(8)       
      107.3(3)  92.7(3)  100.0(3)  
      V = 1880(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 14:55:06 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:06 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 568 peaks in the peak location table
568 peak locations are merged to 161 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 161 unindexed peaks to the CrysAlis peak table (161 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:06 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
188 peak differences on 93 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750506!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 188(sub) 188(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 188(sub) 188(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 34(sub) 48(all), aP(44, 0)   17.33   19.95   26.05  91.54 102.00 105.99 pr:   8435.70, r:    8435.70
Peak table: 188(sub) 188(all)
Best cell:    34 indexed, Niggli aP(44, 0):    17.33    19.95    26.05    91.54   102.00   105.99 prim:   8435.70, red:    8435.70
UM TTTSOLUTION  1:   2 34(sub) 48(all), aP(44, 0)   17.33   19.95   26.05  91.54 102.00 105.99 pr:   8435.70, r:    8435.70
UM TTTSOLUTION  2:   3 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    34 indexed, Niggli aP(44, 0):    17.33    19.95    26.05    91.54   102.00   105.99 prim:   8435.70, red:    8435.70
UM TTTSOLUTION  1:   4 34(sub) 48(all), aP(44, 0)   17.33   19.95   26.05  91.54 102.00 105.99 pr:   8435.70, r:    8435.70
UM TTTSOLUTION  2:   5 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  3:   6 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  4:   7 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  5:   8 39(sub) 34(all), aP(44, 0)   28.45   29.71   72.18  92.71  96.91 111.79 pr:  55967.67, r:   55967.67
Peak table: 188(sub) 188(all)
Best cell:    34 indexed, Niggli aP(44, 0):    17.33    19.95    26.05    91.54   102.00   105.99 prim:   8435.70, red:    8435.70
UM TTTSOLUTION  1:   9 34(sub) 48(all), aP(44, 0)   17.33   19.95   26.05  91.54 102.00 105.99 pr:   8435.70, r:    8435.70
UM TTTSOLUTION  2:  10 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  3:  11 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  4:  12 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  5:  13 39(sub) 34(all), aP(44, 0)   28.45   29.71   72.18  92.71  96.91 111.79 pr:  55967.67, r:   55967.67
Peak table: 188(sub) 188(all)
Best cell:    34 indexed, Niggli aP(44, 0):    17.33    19.95    26.05    91.54   102.00   105.99 prim:   8435.70, red:    8435.70
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 34(sub) 48(all), aP(44, 0)   17.33   19.95   26.05  91.54 102.00 105.99 pr:   8435.70, r:    8435.70
UM TTTSOLUTION  2:  15 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  3:  16 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  4:  17 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  5:  18 39(sub) 34(all), aP(44, 0)   28.45   29.71   72.18  92.71  96.91 111.79 pr:  55967.67, r:   55967.67
Peak table: 188(sub) 188(all)
Best cell:    34 indexed, Niggli aP(44, 0):    17.33    19.95    26.05    91.54   102.00   105.99 prim:   8435.70, red:    8435.70
UM TTTSOLUTION  1:  19 34(sub) 48(all), aP(44, 0)   17.33   19.95   26.05  91.54 102.00 105.99 pr:   8435.70, r:    8435.70
UM TTTSOLUTION  2:  20 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  3:  21 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  4:  22 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  5:  23 39(sub) 34(all), aP(44, 0)   28.45   29.71   72.18  92.71  96.91 111.79 pr:  55967.67, r:   55967.67
Peak table: 188(sub) 188(all)
Best cell:    34 indexed, Niggli aP(44, 0):    17.33    19.95    26.05    91.54   102.00   105.99 prim:   8435.70, red:    8435.70
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  2:  25 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  3:  26 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  4:  27 39(sub) 34(all), aP(44, 0)   28.45   29.71   72.18  92.71  96.91 111.79 pr:  55967.67, r:   55967.67
Peak table: 188(sub) 188(all)
Best cell:    42 indexed, Niggli aP(44, 0):    19.54    28.74    45.20   104.24    97.76   100.65 prim:  23732.03, red:   23732.03
UM TTTSOLUTION  1:  28 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  2:  29 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  30 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  4:  31 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  5:  32 36(sub) 34(all), aP(31, 0)   10.07   29.16   30.55  68.77  89.53  87.08 pr:   8350.80, r:    8350.80
UM TTTSOLUTION  6:  33 39(sub) 34(all), aP(44, 0)   28.45   29.71   72.18  92.71  96.91 111.79 pr:  55967.67, r:   55967.67
Peak table: 188(sub) 188(all)
Best cell:    42 indexed, Niggli aP(44, 0):    19.54    28.74    45.20   104.24    97.76   100.65 prim:  23732.03, red:   23732.03
UM TTTSOLUTION  1:  34 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  2:  35 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  36 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  4:  37 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  5:  38 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  6:  39 36(sub) 34(all), aP(31, 0)   10.07   29.16   30.55  68.77  89.53  87.08 pr:   8350.80, r:    8350.80
Peak table: 188(sub) 188(all)
Best cell:    42 indexed, Niggli aP(44, 0):    19.54    28.74    45.20   104.24    97.76   100.65 prim:  23732.03, red:   23732.03
UM TTTSOLUTION  1:  40 42(sub) 44(all), aP(44, 0)   19.54   28.74   45.20 104.24  97.76 100.65 pr:  23732.03, r:   23732.03
UM TTTSOLUTION  2:  41 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  42 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  4:  43 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  5:  44 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
UM TTTSOLUTION  6:  45 36(sub) 34(all), aP(31, 0)   10.07   29.16   30.55  68.77  89.53  87.08 pr:   8350.80, r:    8350.80
Peak table: 188(sub) 188(all)
Best cell:    42 indexed, Niggli aP(44, 0):    19.54    28.74    45.20   104.24    97.76   100.65 prim:  23732.03, red:   23732.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 40(sub) 40(all), aP(44, 0)   11.06   25.42   29.87 104.95  98.80  90.39 pr:   8010.98, r:    8010.98
UM TTTSOLUTION  2:  47 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  48 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  4:  49 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  5:  50 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    40 indexed, Niggli aP(44, 0):    11.06    25.42    29.87   104.95    98.80    90.39 prim:   8010.98, red:    8010.98
UM TTTSOLUTION  1:  51 40(sub) 40(all), aP(44, 0)   11.06   25.42   29.87 104.95  98.80  90.39 pr:   8010.98, r:    8010.98
UM TTTSOLUTION  2:  52 40(sub) 42(all), aP(31, 0)   52.20   53.46   64.06  85.11  78.20  81.49 pr: 172795.75, r:  172795.75
UM TTTSOLUTION  3:  53 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  4:  54 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  5:  55 36(sub) 38(all), aP(44, 0)   32.45   46.03   50.24  96.43  95.25 108.43 pr:  70092.36, r:   70092.36
UM TTTSOLUTION  6:  56 36(sub) 38(all), aP(31, 0)   28.62   64.08   64.91  83.67  85.66  87.93 pr: 117944.90, r:  117944.90
UM TTTSOLUTION  7:  57 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    40 indexed, Niggli aP(44, 0):    11.06    25.42    29.87   104.95    98.80    90.39 prim:   8010.98, red:    8010.98
UM TTTSOLUTION  1:  58 52(sub) 50(all), aP(31, 0)   16.20   20.30   26.54  72.27  80.38  77.95 pr:   8081.94, r:    8081.94
UM TTTSOLUTION  2:  59 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  60 40(sub) 42(all), aP(31, 0)   52.20   53.46   64.06  85.11  78.20  81.49 pr: 172795.75, r:  172795.75
UM TTTSOLUTION  4:  61 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  5:  62 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    52 indexed, Niggli aP(31, 0):    16.20    20.30    26.54    72.27    80.38    77.95 prim:   8081.94, red:    8081.94
UM TTTSOLUTION  1:  63 52(sub) 50(all), aP(31, 0)   16.20   20.30   26.54  72.27  80.38  77.95 pr:   8081.94, r:    8081.94
UM TTTSOLUTION  2:  64 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  65 40(sub) 42(all), aP(31, 0)   52.20   53.46   64.06  85.11  78.20  81.49 pr: 172795.75, r:  172795.75
UM TTTSOLUTION  4:  66 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  5:  67 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    52 indexed, Niggli aP(31, 0):    16.20    20.30    26.54    72.27    80.38    77.95 prim:   8081.94, red:    8081.94
UM TTTSOLUTION  1:  68 52(sub) 50(all), aP(31, 0)   16.20   20.30   26.54  72.27  80.38  77.95 pr:   8081.94, r:    8081.94
UM TTTSOLUTION  2:  69 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  70 40(sub) 42(all), aP(31, 0)   52.20   53.46   64.06  85.11  78.20  81.49 pr: 172795.75, r:  172795.75
UM TTTSOLUTION  4:  71 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  5:  72 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    52 indexed, Niggli aP(31, 0):    16.20    20.30    26.54    72.27    80.38    77.95 prim:   8081.94, red:    8081.94
UM TTTSOLUTION  1:  73 52(sub) 50(all), aP(31, 0)   16.20   20.30   26.54  72.27  80.38  77.95 pr:   8081.94, r:    8081.94
UM TTTSOLUTION  2:  74 40(sub) 42(all), aP(31, 0)   29.09   32.43   32.69  73.93  87.46  66.27 pr:  27054.61, r:   27054.61
UM TTTSOLUTION  3:  75 40(sub) 42(all), aP(31, 0)   52.20   53.46   64.06  85.11  78.20  81.49 pr: 172795.75, r:  172795.75
UM TTTSOLUTION  4:  76 38(sub) 40(all), aP(31, 0)   28.66   37.65   40.54  82.79  80.90  74.56 pr:  41468.47, r:   41468.47
UM TTTSOLUTION  5:  77 40(sub) 36(all), aP(44, 0)   28.40   29.88   42.84 102.53  93.21 112.57 pr:  32380.19, r:   32380.19
Peak table: 188(sub) 188(all)
Best cell:    52 indexed, Niggli aP(31, 0):    16.20    20.30    26.54    72.27    80.38    77.95 prim:   8081.94, red:    8081.94
Make subset: 0.00002
Make T-vectors: 0.04343
Make unit cell: 0.18046
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 188 (total:188,skipped:0) (26.60%)
   UB - matrix:
      -0.001375    0.000607    0.000369   (  0.000014    0.000007    0.000004 )
       0.000032    0.001027   -0.000816   (  0.000012    0.000006    0.000004 )
      -0.000806   -0.000556   -0.000443   (  0.000018    0.000009    0.000006 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      16.37(8) 20.28(8) 26.68(11)       
      71.5(4)  81.5(4)  78.7(4)   
      V = 8197(60) 
UB fit with 50 obs out of 188 (total:188,skipped:0) (26.60%)
   UB - matrix:
      -0.001344    0.000615    0.000345   (  0.000009    0.000002    0.000007 )
       0.000044    0.001030   -0.000825   (  0.000005    0.000001    0.000004 )
      -0.000811   -0.000557   -0.000440   (  0.000007    0.000001    0.000005 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      16.37(8) 20.28(8) 26.68(11)       
      71.5(4)  81.5(4)  78.7(4)   
      V = 8197(60) 
UB fit with 50 obs out of 188 (total:188,skipped:0) (26.60%)
   UB - matrix:
      -0.001344    0.000615    0.000345   (  0.000009    0.000002    0.000007 )
       0.000044    0.001030   -0.000825   (  0.000005    0.000001    0.000004 )
      -0.000811   -0.000557   -0.000440   (  0.000007    0.000001    0.000005 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      16.37(8) 20.28(8) 26.68(11)       
      71.5(4)  81.5(4)  78.7(4)   
      V = 8197(60) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 188 (total:188,skipped:0) (26.60%)
   UB - matrix:
      -0.001344    0.000615    0.000345   (  0.000009    0.000002    0.000007 )
       0.000044    0.001030   -0.000825   (  0.000005    0.000001    0.000004 )
      -0.000811   -0.000557   -0.000440   (  0.000007    0.000001    0.000005 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      16.37(8) 20.28(8) 26.68(11)       
      71.5(4)  81.5(4)  78.7(4)   
      V = 8197(60) 
   UB - matrix:
      -0.001344    0.000615    0.000345   (  0.000009    0.000002    0.000007 )
       0.000044    0.001030   -0.000825   (  0.000005    0.000001    0.000004 )
      -0.000811   -0.000557   -0.000440   (  0.000007    0.000001    0.000005 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 50 obs out of 188 (total:188,skipped:0) (26.60%)
    unit cell:
      16.37(8) 20.28(8) 26.68(11)       
      71.5(4)  81.5(4)  78.7(4)   
      V = 8197(60) 
   UB - matrix:
      -0.001289    0.000616    0.000308   (  0.000011    0.000002    0.000008 )
       0.000087    0.001032   -0.000855   (  0.000009    0.000001    0.000006 )
      -0.000828   -0.000559   -0.000427   (  0.000012    0.000002    0.000009 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 68 obs out of 161 (total:161,skipped:0) (42.24%)
    unit cell:
      16.60(13) 20.38(14) 26.80(18)       
      69.3(6)   82.8(6)   81.1(6)   
      V = 8359(90) 
   UB - matrix:
      -0.001282    0.000616    0.000302   (  0.000006    0.000001    0.000005 )
       0.000088    0.001032   -0.000856   (  0.000005    0.000001    0.000004 )
      -0.000839   -0.000560   -0.000420   (  0.000008    0.000002    0.000006 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 161 (total:161,skipped:0) (42.86%)
    unit cell:
      16.57(7) 20.42(9) 26.97(11)       
      68.9(4)  83.2(3)  81.5(4)   
      V = 8400(50) 
   UB - matrix:
      -0.001287    0.000616    0.000305   (  0.000005    0.000001    0.000004 )
       0.000086    0.001031   -0.000854   (  0.000004    0.000001    0.000003 )
      -0.000846   -0.000561   -0.000416   (  0.000007    0.000002    0.000006 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 71 obs out of 161 (total:161,skipped:0) (44.10%)
    unit cell:
      16.50(7) 20.42(8) 27.04(11)       
      68.9(4)  83.0(3)  81.5(3)   
      V = 8386(50) 
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 14:55:07 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:07 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 580 peaks in the peak location table
580 peak locations are merged to 165 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 165 unindexed peaks to the CrysAlis peak table (165 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:07 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
190 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 1726750507!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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)!
UM TTTSOLUTION  1:   1 24(sub) 44(all), aP(31, 0)   16.52   20.62   25.49  78.72  87.13  68.04 pr:   7895.85, r:    7895.85
UM TTTSOLUTION  2:   2 24(sub) 30(all), aP(44, 0)   11.92   17.19   21.36 102.45  93.09 107.20 pr:   4048.63, r:    4048.63
UM TTTSOLUTION  3:   3 29(sub) 30(all), aP(44, 0)   18.14   20.70   26.65 101.19  99.21 103.68 pr:   9317.39, r:    9317.39
UM TTTSOLUTION  4:   4 28(sub) 24(all), aP(31, 0)   10.19   16.47   17.53  82.36  73.23  76.36 pr:   2732.26, r:    2732.26
Peak table: 190(sub) 190(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.52    20.62    25.49    78.72    87.13    68.04 prim:   7895.85, red:    7895.85
UM TTTSOLUTION  1:   5 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  2:   6 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  3:   7 34(sub) 32(all), aP(44, 0)   16.94   33.07   76.76  96.01  90.43  95.02 pr:  42603.03, r:   42603.03
Peak table: 190(sub) 190(all)
Best cell:    39 indexed, Niggli aP(31, 0):    16.58    51.22    76.82    79.57    89.63    84.11 prim:  63831.29, red:   63831.29
UM TTTSOLUTION  1:   8 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:   9 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  3:  10 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  4:  11 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  5:  12 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
UM TTTSOLUTION  6:  13 43(sub) 40(all), aP(44, 0)   22.20   23.82   24.68 113.55 102.41 100.94 pr:  11117.61, r:   11117.61
UM TTTSOLUTION  7:  14 34(sub) 32(all), aP(44, 0)   16.94   33.07   76.76  96.01  90.43  95.02 pr:  42603.03, r:   42603.03
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTTSOLUTION  1:  15 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  16 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  3:  17 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  4:  18 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  5:  19 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
UM TTTSOLUTION  6:  20 43(sub) 40(all), aP(44, 0)   22.20   23.82   24.68 113.55 102.41 100.94 pr:  11117.61, r:   11117.61
UM TTTSOLUTION  7:  21 34(sub) 32(all), aP(44, 0)   16.94   33.07   76.76  96.01  90.43  95.02 pr:  42603.03, r:   42603.03
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTTSOLUTION  1:  22 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  23 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  3:  24 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  4:  25 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  5:  26 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
UM TTTSOLUTION  6:  27 43(sub) 40(all), aP(44, 0)   22.20   23.82   24.68 113.55 102.41 100.94 pr:  11117.61, r:   11117.61
UM TTTSOLUTION  7:  28 34(sub) 32(all), aP(44, 0)   16.94   33.07   76.76  96.01  90.43  95.02 pr:  42603.03, r:   42603.03
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTTSOLUTION  1:  29 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  30 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  31 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  32 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  33 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  34 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  36 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  37 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  38 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  39 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  40 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTTSOLUTION  1:  41 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  42 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  43 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  44 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  45 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  46 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  48 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  49 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  50 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  51 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  52 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTTSOLUTION  1:  53 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  54 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  55 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  56 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  57 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  58 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  59 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  60 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  61 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  62 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  63 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  64 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
UM TTTSOLUTION  1:  65 42(sub) 48(all), aP(44, 0)    6.54   20.40   22.32 111.49  90.06  93.08 pr:   2765.70, r:    2765.70
UM TTTSOLUTION  2:  66 53(sub) 46(all), aP(31, 0)   18.20   23.63   27.72  68.97  80.34  87.10 pr:  10967.05, r:   10967.05
UM TTTSOLUTION  3:  67 39(sub) 46(all), aP(31, 0)   16.58   51.22   76.82  79.57  89.63  84.11 pr:  63831.29, r:   63831.29
UM TTTSOLUTION  4:  68 44(sub) 44(all), mC(27, 2)   20.01    6.52   22.50  89.67 107.66  89.03 pr:   1397.83, r:    2795.66
UM TTTSOLUTION  5:  69 44(sub) 42(all), mI(27, 2)   50.22   29.65   43.93  90.36 110.28  89.82 pr:  30673.55, r:   61347.11
UM TTTSOLUTION  6:  70 43(sub) 42(all), aP(31, 0)    6.47   15.11   34.36  84.16  87.67  79.81 pr:   3286.29, r:    3286.29
Peak table: 190(sub) 190(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.54    20.40    22.32   111.49    90.06    93.08 prim:   2765.70, red:    2765.70
Make subset: 0.00002
Make T-vectors: 0.02971
Make unit cell: 0.13297
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 48 obs out of 190 (total:190,skipped:0) (25.26%)
   UB - matrix:
       0.000587   -0.000614   -0.001181   (  0.000005    0.000001    0.000004 )
      -0.002287   -0.001031   -0.000007   (  0.000004    0.000001    0.000003 )
      -0.003033    0.000561   -0.000257   (  0.000007    0.000002    0.000006 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.49(3) 20.37(7) 22.25(10)       
      111.5(4)  89.2(4)  93.5(3)   
      V = 2734(20) 
UB fit with 48 obs out of 190 (total:190,skipped:0) (25.26%)
   UB - matrix:
       0.000597   -0.000615   -0.001186   (  0.000012    0.000001    0.000006 )
      -0.002309   -0.001033    0.000002   (  0.000013    0.000001    0.000006 )
      -0.003051    0.000560   -0.000249   (  0.000019    0.000002    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.49(3) 20.37(7) 22.25(10)       
      111.5(4)  89.2(4)  93.5(3)   
      V = 2734(20) 
UB fit with 48 obs out of 190 (total:190,skipped:0) (25.26%)
   UB - matrix:
       0.000597   -0.000615   -0.001186   (  0.000012    0.000001    0.000006 )
      -0.002309   -0.001033    0.000002   (  0.000013    0.000001    0.000006 )
      -0.003051    0.000560   -0.000249   (  0.000019    0.000002    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.49(3) 20.37(7) 22.25(10)       
      111.5(4)  89.2(4)  93.5(3)   
      V = 2734(20) 
Primitive unit cell refinement
UB fit with 48 obs out of 190 (total:190,skipped:0) (25.26%)
   UB - matrix:
       0.000597   -0.000615   -0.001186   (  0.000012    0.000001    0.000006 )
      -0.002309   -0.001033    0.000002   (  0.000013    0.000001    0.000006 )
      -0.003051    0.000560   -0.000249   (  0.000019    0.000002    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.49(3) 20.37(7) 22.25(10)       
      111.5(4)  89.2(4)  93.5(3)   
      V = 2734(20) 
   UB - matrix:
      -0.000597   -0.000615    0.001186   (  0.000012    0.000001    0.000006 )
       0.002309   -0.001033   -0.000002   (  0.000013    0.000001    0.000006 )
       0.003051    0.000560    0.000249   (  0.000019    0.000002    0.000009 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 190 (total:190,skipped:0) (25.26%)
    unit cell:
       6.49(3) 20.37(7) 22.25(10)       
      68.5(4)  89.2(4)  86.5(3)   
      V = 2734(20) 
   UB - matrix:
      -0.000565   -0.000615    0.001171   (  0.000008    0.000001    0.000004 )
       0.002283   -0.001030    0.000008   (  0.000009    0.000001    0.000004 )
       0.003029    0.000563    0.000255   (  0.000014    0.000002    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 165 (total:165,skipped:0) (44.85%)
    unit cell:
       6.56(2) 20.40(5) 22.53(7)       
      68.4(3)  90.4(3)  87.0(2)  
      V = 2798(14) 
   UB - matrix:
      -0.000562   -0.000615    0.001170   (  0.000008    0.000001    0.000003 )
       0.002282   -0.001030    0.000009   (  0.000008    0.000001    0.000004 )
       0.003031    0.000563    0.000254   (  0.000013    0.000002    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 73 obs out of 165 (total:165,skipped:0) (44.24%)
    unit cell:
       6.555(19) 20.40(5) 22.57(6)       
      68.4(2)    90.4(2)  87.0(2)  
      V = 2801(13) 
   UB - matrix:
      -0.000561   -0.000615    0.001170   (  0.000008    0.000001    0.000003 )
       0.002283   -0.001030    0.000009   (  0.000008    0.000001    0.000004 )
       0.003033    0.000563    0.000254   (  0.000013    0.000002    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 165 (total:165,skipped:0) (44.85%)
    unit cell:
       6.553(19) 20.40(5) 22.56(6)       
      68.4(2)    90.5(2)  87.0(2)  
      V = 2800(13) 
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 14:55:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 588 peaks in the peak location table
588 peak locations are merged to 166 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 166 unindexed peaks to the CrysAlis peak table (166 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:08 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726750508!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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)!
UM TTTSOLUTION  1:   1 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  2:   2 47(sub) 50(all), aP(44, 0)   15.43   29.30   29.69 115.98  97.29 100.17 pr:  11559.58, r:   11559.58
UM TTTSOLUTION  3:   3 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
Peak table: 190(sub) 190(all)
Best cell:    48 indexed, Niggli aP(31, 0):    10.57    15.41    50.12    88.45    89.17    73.68 prim:   7830.44, red:    7830.44
UM TTTSOLUTION  1:   4 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  2:   5 47(sub) 50(all), aP(44, 0)   15.43   29.30   29.69 115.98  97.29 100.17 pr:  11559.58, r:   11559.58
UM TTTSOLUTION  3:   6 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
Peak table: 190(sub) 190(all)
Best cell:    48 indexed, Niggli aP(31, 0):    10.57    15.41    50.12    88.45    89.17    73.68 prim:   7830.44, red:    7830.44
UM TTTSOLUTION  1:   7 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:   8 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:   9 47(sub) 50(all), aP(44, 0)   15.43   29.30   29.69 115.98  97.29 100.17 pr:  11559.58, r:   11559.58
UM TTTSOLUTION  4:  10 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTTSOLUTION  1:  11 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  12 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  13 47(sub) 50(all), aP(44, 0)   15.43   29.30   29.69 115.98  97.29 100.17 pr:  11559.58, r:   11559.58
UM TTTSOLUTION  4:  14 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTTSOLUTION  1:  15 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  16 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  17 47(sub) 50(all), aP(44, 0)   15.43   29.30   29.69 115.98  97.29 100.17 pr:  11559.58, r:   11559.58
UM TTTSOLUTION  4:  18 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTTSOLUTION  1:  19 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  20 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  21 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  22 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  23 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  25 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  26 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  27 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  28 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTTSOLUTION  1:  29 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  30 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  31 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  32 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  33 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  35 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  36 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  37 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  38 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTTSOLUTION  1:  39 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  40 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  41 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  42 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  43 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  45 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  46 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  47 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  48 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
UM TTTSOLUTION  1:  49 46(sub) 50(all), aP(31, 0)    6.53   20.36   22.33  68.69  89.97  86.72 pr:   2761.57, r:    2761.57
UM TTTSOLUTION  2:  50 48(sub) 52(all), aP(31, 0)   10.57   15.41   50.12  88.45  89.17  73.68 pr:   7830.44, r:    7830.44
UM TTTSOLUTION  3:  51 55(sub) 48(all), aP(31, 0)   18.18   23.67   27.62  69.01  80.57  87.07 pr:  10944.30, r:   10944.30
UM TTTSOLUTION  4:  52 41(sub) 40(all), mC(28, 2)   10.51   50.38   15.36  90.89 107.59  89.83 pr:   3877.08, r:    7754.16
UM TTTSOLUTION  5:  53 40(sub) 40(all), aP(44, 0)    6.46   27.33   28.90 100.09  93.89  96.16 pr:   4975.26, r:    4975.26
Peak table: 190(sub) 190(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.53    20.36    22.33    68.69    89.97    86.72 prim:   2761.57, red:    2761.57
Make subset: 0.00001
Make T-vectors: 0.02498
Make unit cell: 0.08503
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 190 (total:190,skipped:0) (26.32%)
   UB - matrix:
      -0.000594   -0.000616    0.001185   (  0.000011    0.000001    0.000005 )
       0.002312   -0.001033   -0.000004   (  0.000012    0.000001    0.000006 )
       0.003048    0.000560    0.000250   (  0.000016    0.000002    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(2) 20.35(6) 22.25(9)       
      68.6(3)  89.3(3)  86.5(3)  
      V = 2735(18) 
UB fit with 50 obs out of 190 (total:190,skipped:0) (26.32%)
   UB - matrix:
      -0.000594   -0.000616    0.001185   (  0.000011    0.000001    0.000005 )
       0.002312   -0.001033   -0.000004   (  0.000012    0.000001    0.000006 )
       0.003048    0.000560    0.000250   (  0.000016    0.000002    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(2) 20.35(6) 22.25(9)       
      68.6(3)  89.3(3)  86.5(3)  
      V = 2735(18) 
UB fit with 50 obs out of 190 (total:190,skipped:0) (26.32%)
   UB - matrix:
      -0.000594   -0.000616    0.001185   (  0.000011    0.000001    0.000005 )
       0.002312   -0.001033   -0.000004   (  0.000012    0.000001    0.000006 )
       0.003048    0.000560    0.000250   (  0.000016    0.000002    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(2) 20.35(6) 22.25(9)       
      68.6(3)  89.3(3)  86.5(3)  
      V = 2735(18) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 190 (total:190,skipped:0) (26.32%)
   UB - matrix:
      -0.000594   -0.000616    0.001185   (  0.000011    0.000001    0.000005 )
       0.002312   -0.001033   -0.000004   (  0.000012    0.000001    0.000006 )
       0.003048    0.000560    0.000250   (  0.000016    0.000002    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(2) 20.35(6) 22.25(9)       
      68.6(3)  89.3(3)  86.5(3)  
      V = 2735(18) 
   UB - matrix:
      -0.000594   -0.000616    0.001185   (  0.000011    0.000001    0.000005 )
       0.002312   -0.001033   -0.000004   (  0.000012    0.000001    0.000006 )
       0.003048    0.000560    0.000250   (  0.000016    0.000002    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 50 obs out of 190 (total:190,skipped:0) (26.32%)
    unit cell:
       6.50(2) 20.35(6) 22.25(9)       
      68.6(3)  89.3(3)  86.5(3)  
      V = 2735(18) 
   UB - matrix:
      -0.000565   -0.000615    0.001171   (  0.000008    0.000001    0.000004 )
       0.002286   -0.001031    0.000007   (  0.000009    0.000001    0.000004 )
       0.003031    0.000563    0.000254   (  0.000014    0.000002    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 75 obs out of 166 (total:166,skipped:0) (45.18%)
    unit cell:
       6.55(2) 20.39(5) 22.53(7)       
      68.4(3)  90.3(3)  87.0(2)  
      V = 2795(14) 
   UB - matrix:
      -0.000562   -0.000615    0.001170   (  0.000008    0.000001    0.000003 )
       0.002285   -0.001031    0.000008   (  0.000008    0.000001    0.000004 )
       0.003033    0.000563    0.000253   (  0.000013    0.000002    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 166 (total:166,skipped:0) (44.58%)
    unit cell:
       6.550(19) 20.40(5) 22.57(6)       
      68.4(2)    90.4(2)  87.0(2)  
      V = 2798(13) 
   UB - matrix:
      -0.000561   -0.000615    0.001170   (  0.000007    0.000001    0.000003 )
       0.002285   -0.001030    0.000008   (  0.000008    0.000001    0.000004 )
       0.003035    0.000563    0.000253   (  0.000013    0.000002    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 75 obs out of 166 (total:166,skipped:0) (45.18%)
    unit cell:
       6.547(19) 20.40(5) 22.56(6)       
      68.4(2)    90.4(2)  87.0(2)  
      V = 2797(13) 
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 14:55:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 612 peaks in the peak location table
612 peak locations are merged to 176 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 176 unindexed peaks to the CrysAlis peak table (176 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:08 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
210 peak differences on 101 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750508!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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)!
UM TTTSOLUTION  1:   1 21(sub) 32(all), aP(31, 0)    3.46    9.89   12.00  82.69  84.92  80.96 pr:    401.00, r:     401.00
Peak table: 210(sub) 210(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.46     9.89    12.00    82.69    84.92    80.96 prim:    401.00, red:     401.00
UM TTTSOLUTION  1:   2 21(sub) 32(all), aP(31, 0)    3.46    9.89   12.00  82.69  84.92  80.96 pr:    401.00, r:     401.00
Peak table: 210(sub) 210(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.46     9.89    12.00    82.69    84.92    80.96 prim:    401.00, red:     401.00
UM TTTSOLUTION  1:   3 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:   4 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:   5 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTTSOLUTION  1:   6 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:   7 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:   8 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTTSOLUTION  1:   9 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  10 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  11 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTTSOLUTION  1:  12 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  13 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  14 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  16 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  17 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTTSOLUTION  1:  18 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  19 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  20 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  22 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  23 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTTSOLUTION  1:  24 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  25 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  26 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  28 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  29 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
UM TTTSOLUTION  1:  30 51(sub) 56(all), aP(31, 0)    6.72   10.72   14.72  72.05  81.40  73.09 pr:    963.72, r:     963.72
UM TTTSOLUTION  2:  31 44(sub) 36(all), aP(31, 0)    3.39    6.17    9.73  81.36  80.26  86.29 pr:    198.29, r:     198.29
UM TTTSOLUTION  3:  32 37(sub) 34(all), aP(44, 0)    3.34   10.77   11.65 114.21  92.04  98.33 pr:    376.06, r:     376.06
Peak table: 210(sub) 210(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.72    10.72    14.72    72.05    81.40    73.09 prim:    963.72, red:     963.72
Make subset: 0.00002
Make T-vectors: 0.03007
Make unit cell: 0.10456
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 210 (total:210,skipped:0) (20.00%)
   UB - matrix:
       0.001168    0.000508   -0.001746   (  0.000007    0.000001    0.000003 )
      -0.001120   -0.001983   -0.000113   (  0.000008    0.000001    0.000004 )
      -0.003560    0.001519   -0.000408   (  0.000013    0.000002    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.61(3) 10.70(6) 14.91(8)       
      71.4(5)  80.6(4)  74.1(4)  
      V = 958(8) 
UB fit with 42 obs out of 210 (total:210,skipped:0) (20.00%)
   UB - matrix:
       0.001163    0.000507   -0.001741   (  0.000012    0.000011    0.000010 )
      -0.001189   -0.002002   -0.000066   (  0.000013    0.000011    0.000011 )
      -0.003593    0.001494   -0.000379   (  0.000014    0.000012    0.000011 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.61(3) 10.70(6) 14.91(8)       
      71.4(5)  80.6(4)  74.1(4)  
      V = 958(8) 
UB fit with 56 obs out of 210 (total:210,skipped:0) (26.67%)
   UB - matrix:
       0.001170    0.000506   -0.001743   (  0.000011    0.000010    0.000008 )
      -0.001243   -0.002041   -0.000021   (  0.000008    0.000008    0.000007 )
      -0.003587    0.001504   -0.000386   (  0.000010    0.000010    0.000008 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.57(2) 10.57(4) 14.99(7)       
      70.3(4)  80.3(3)  74.8(3)  
      V = 943(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 42 obs out of 210 (total:210,skipped:0) (20.00%)
   UB - matrix:
       0.001163    0.000507   -0.001741   (  0.000012    0.000011    0.000010 )
      -0.001189   -0.002002   -0.000066   (  0.000013    0.000011    0.000011 )
      -0.003593    0.001494   -0.000379   (  0.000014    0.000012    0.000011 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.61(3) 10.70(6) 14.91(8)       
      71.4(5)  80.6(4)  74.1(4)  
      V = 958(8) 
   UB - matrix:
       0.001170    0.000506   -0.001743   (  0.000011    0.000010    0.000008 )
      -0.001243   -0.002041   -0.000021   (  0.000008    0.000008    0.000007 )
      -0.003587    0.001504   -0.000386   (  0.000010    0.000010    0.000008 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 210 (total:210,skipped:0) (26.67%)
    unit cell:
       6.57(2) 10.57(4) 14.99(7)       
      70.3(4)  80.3(3)  74.8(3)  
      V = 943(6) 
   UB - matrix:
       0.001182    0.000524   -0.001755   (  0.000008    0.000007    0.000006 )
      -0.001241   -0.002040   -0.000021   (  0.000008    0.000007    0.000006 )
      -0.003585    0.001511   -0.000385   (  0.000011    0.000011    0.000009 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 86 obs out of 176 (total:176,skipped:0) (48.86%)
    unit cell:
       6.58(2) 10.57(4) 14.94(5)       
      69.9(3)  79.9(3)  74.7(3)  
      V = 937(5) 
   UB - matrix:
       0.001178    0.000524   -0.001754   (  0.000008    0.000007    0.000006 )
      -0.001243   -0.002040   -0.000020   (  0.000008    0.000007    0.000006 )
      -0.003589    0.001510   -0.000384   (  0.000011    0.000011    0.000009 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 86 obs out of 176 (total:176,skipped:0) (48.86%)
    unit cell:
       6.57(2) 10.57(4) 14.95(5)       
      69.9(3)  79.9(3)  74.7(3)  
      V = 937(5) 
   UB - matrix:
       0.001178    0.000524   -0.001754   (  0.000008    0.000007    0.000006 )
      -0.001243   -0.002040   -0.000020   (  0.000008    0.000007    0.000006 )
      -0.003589    0.001510   -0.000384   (  0.000011    0.000011    0.000009 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 86 obs out of 176 (total:176,skipped:0) (48.86%)
    unit cell:
       6.57(2) 10.57(4) 14.95(5)       
      69.9(3)  79.9(3)  74.7(3)  
      V = 937(5) 
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 14:55:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 630 peaks in the peak location table
630 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 14:55:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
216 peak differences on 102 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750509!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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)!
UM TTTSOLUTION  1:   1 33(sub) 32(all), aP(31, 0)    6.48   21.02   22.63  66.18  89.23  88.08 pr:   2820.13, r:    2820.13
Peak table: 216(sub) 216(all)
Best cell:    33 indexed, Niggli aP(31, 0):     6.48    21.02    22.63    66.18    89.23    88.08 prim:   2820.13, red:    2820.13
UM TTTSOLUTION  1:   2 33(sub) 32(all), aP(31, 0)    6.48   21.02   22.63  66.18  89.23  88.08 pr:   2820.13, r:    2820.13
Peak table: 216(sub) 216(all)
Best cell:    33 indexed, Niggli aP(31, 0):     6.48    21.02    22.63    66.18    89.23    88.08 prim:   2820.13, red:    2820.13
UM TTTSOLUTION  1:   3 33(sub) 32(all), aP(31, 0)    6.48   21.02   22.63  66.18  89.23  88.08 pr:   2820.13, r:    2820.13
Peak table: 216(sub) 216(all)
Best cell:    33 indexed, Niggli aP(31, 0):     6.48    21.02    22.63    66.18    89.23    88.08 prim:   2820.13, red:    2820.13
UM TTTSOLUTION  1:   4 33(sub) 32(all), aP(31, 0)    6.48   21.02   22.63  66.18  89.23  88.08 pr:   2820.13, r:    2820.13
Peak table: 216(sub) 216(all)
Best cell:    33 indexed, Niggli aP(31, 0):     6.48    21.02    22.63    66.18    89.23    88.08 prim:   2820.13, red:    2820.13
Make subset: 0.00003
Make T-vectors: 0.05120
Make unit cell: 0.03785
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 216 (total:216,skipped:0) (12.96%)
   UB - matrix:
       0.000747   -0.000612   -0.000733   (  0.000008    0.000007    0.000006 )
      -0.002012   -0.001018    0.000734   (  0.000008    0.000007    0.000006 )
      -0.003224    0.000542   -0.000628   (  0.000011    0.000011    0.000009 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(6) 21.16(16) 22.18(16)       
      64.4(7)  88.1(8)   88.2(8)   
      V = 2736(30) 
UB fit with 28 obs out of 216 (total:216,skipped:0) (12.96%)
   UB - matrix:
       0.000745   -0.000612   -0.000734   (  0.000008    0.000001    0.000004 )
      -0.002089   -0.001023    0.000783   (  0.000034    0.000004    0.000018 )
      -0.003187    0.000557   -0.000651   (  0.000036    0.000004    0.000019 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(6) 21.16(16) 22.18(16)       
      64.4(7)  88.1(8)   88.2(8)   
      V = 2736(30) 
UB fit with 32 obs out of 216 (total:216,skipped:0) (14.81%)
   UB - matrix:
       0.000734   -0.000614   -0.000729   (  0.000009    0.000001    0.000005 )
      -0.002104   -0.001026    0.000791   (  0.000030    0.000003    0.000016 )
      -0.003186    0.000557   -0.000651   (  0.000031    0.000003    0.000016 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.46(5) 21.18(14) 22.22(14)       
      64.0(7)  88.0(7)   88.5(7)   
      V = 2730(30) 
Primitive unit cell refinement
UB fit with 28 obs out of 216 (total:216,skipped:0) (12.96%)
   UB - matrix:
       0.000745   -0.000612   -0.000734   (  0.000008    0.000001    0.000004 )
      -0.002089   -0.001023    0.000783   (  0.000034    0.000004    0.000018 )
      -0.003187    0.000557   -0.000651   (  0.000036    0.000004    0.000019 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(6) 21.16(16) 22.18(16)       
      64.4(7)  88.1(8)   88.2(8)   
      V = 2736(30) 
   UB - matrix:
       0.000734   -0.000614   -0.000729   (  0.000009    0.000001    0.000005 )
      -0.002104   -0.001026    0.000791   (  0.000030    0.000003    0.000016 )
      -0.003186    0.000557   -0.000651   (  0.000031    0.000003    0.000016 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 216 (total:216,skipped:0) (14.81%)
    unit cell:
       6.46(5) 21.18(14) 22.22(14)       
      64.0(7)  88.0(7)   88.5(7)   
      V = 2730(30) 
   UB - matrix:
       0.000731   -0.000616   -0.000716   (  0.000013    0.000001    0.000007 )
      -0.002107   -0.001029    0.000797   (  0.000023    0.000003    0.000013 )
      -0.003172    0.000563   -0.000662   (  0.000026    0.000003    0.000015 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 179 (total:179,skipped:0) (23.46%)
    unit cell:
       6.48(4) 21.22(14) 22.34(15)       
      63.2(7)  88.3(6)   88.5(6)   
      V = 2739(20) 
   UB - matrix:
       0.000723   -0.000616   -0.000712   (  0.000011    0.000001    0.000006 )
      -0.002052   -0.001031    0.000780   (  0.000021    0.000002    0.000012 )
      -0.003164    0.000562   -0.000660   (  0.000024    0.000003    0.000014 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 179 (total:179,skipped:0) (23.46%)
    unit cell:
       6.54(4) 21.16(12) 22.52(14)       
      63.5(6)  89.0(6)   88.5(6)   
      V = 2786(20) 
   UB - matrix:
       0.000705   -0.000616   -0.000703   (  0.000010    0.000001    0.000005 )
      -0.002006   -0.001029    0.000761   (  0.000015    0.000002    0.000008 )
      -0.003161    0.000563   -0.000675   (  0.000020    0.000002    0.000011 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 179 (total:179,skipped:0) (23.46%)
    unit cell:
       6.59(3) 21.16(9) 22.67(11)       
      63.6(5)  90.7(5)  88.8(4)   
      V = 2831(20) 
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 14:55:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 646 peaks in the peak location table
646 peak locations are merged to 183 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 183 unindexed peaks to the CrysAlis peak table (183 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
226 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 1726750509!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:   2 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTTSOLUTION  1:   3 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:   4 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTTSOLUTION  1:   5 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:   6 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTTSOLUTION  1:   7 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:   8 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:  10 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTTSOLUTION  1:  11 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:  12 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:  14 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTTSOLUTION  1:  15 19(sub) 18(all), aP(31, 0)    2.22    5.81    9.52  76.95  83.99  82.38 pr:    118.08, r:     118.08
UM TTTSOLUTION  2:  16 13(sub) 16(all), aP(44, 0)    2.01    5.83   11.39  98.55  91.17  98.80 pr:    130.60, r:     130.60
Peak table: 226(sub) 226(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.22     5.81     9.52    76.95    83.99    82.38 prim:    118.08, red:     118.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 32(sub) 26(all), aP(31, 0)    2.81    5.73   27.04  85.21  87.27  86.45 pr:    432.26, r:     432.26
Peak table: 226(sub) 226(all)
Best cell:    32 indexed, Niggli aP(31, 0):     2.81     5.73    27.04    85.21    87.27    86.45 prim:    432.26, red:     432.26
UM TTTSOLUTION  1:  18 32(sub) 26(all), aP(31, 0)    2.81    5.73   27.04  85.21  87.27  86.45 pr:    432.26, r:     432.26
Peak table: 226(sub) 226(all)
Best cell:    32 indexed, Niggli aP(31, 0):     2.81     5.73    27.04    85.21    87.27    86.45 prim:    432.26, red:     432.26
UM TTTSOLUTION  1:  19 34(sub) 46(all), aP(31, 0)    6.53   28.73   32.33  65.07  87.85  87.19 pr:   5496.58, r:    5496.58
UM TTTSOLUTION  2:  20 27(sub) 36(all), mP(34, 1)    3.32   28.54    6.00  89.48  95.34  90.69 pr:    565.64, r:     565.64
UM TTTSOLUTION  3:  21 32(sub) 26(all), aP(31, 0)    2.81    5.73   27.04  85.21  87.27  86.45 pr:    432.26, r:     432.26
Peak table: 226(sub) 226(all)
Best cell:    34 indexed, Niggli aP(31, 0):     6.53    28.73    32.33    65.07    87.85    87.19 prim:   5496.58, red:    5496.58
UM TTTSOLUTION  1:  22 34(sub) 46(all), aP(31, 0)    6.53   28.73   32.33  65.07  87.85  87.19 pr:   5496.58, r:    5496.58
UM TTTSOLUTION  2:  23 27(sub) 36(all), mP(34, 1)    3.32   28.54    6.00  89.48  95.34  90.69 pr:    565.64, r:     565.64
Peak table: 226(sub) 226(all)
Best cell:    34 indexed, Niggli aP(31, 0):     6.53    28.73    32.33    65.07    87.85    87.19 prim:   5496.58, red:    5496.58
UM TTTSOLUTION  1:  24 34(sub) 46(all), aP(31, 0)    6.53   28.73   32.33  65.07  87.85  87.19 pr:   5496.58, r:    5496.58
UM TTTSOLUTION  2:  25 27(sub) 36(all), mP(34, 1)    3.32   28.54    6.00  89.48  95.34  90.69 pr:    565.64, r:     565.64
Peak table: 226(sub) 226(all)
Best cell:    34 indexed, Niggli aP(31, 0):     6.53    28.73    32.33    65.07    87.85    87.19 prim:   5496.58, red:    5496.58
UM TTTSOLUTION  1:  26 34(sub) 46(all), aP(31, 0)    6.53   28.73   32.33  65.07  87.85  87.19 pr:   5496.58, r:    5496.58
UM TTTSOLUTION  2:  27 27(sub) 36(all), mP(34, 1)    3.32   28.54    6.00  89.48  95.34  90.69 pr:    565.64, r:     565.64
Peak table: 226(sub) 226(all)
Best cell:    34 indexed, Niggli aP(31, 0):     6.53    28.73    32.33    65.07    87.85    87.19 prim:   5496.58, red:    5496.58
Make subset: 0.00001
Make T-vectors: 0.02828
Make unit cell: 0.07799
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 226 (total:226,skipped:0) (18.58%)
   UB - matrix:
      -0.000670    0.000676   -0.000789   (  0.000010    0.000001    0.000005 )
       0.001936    0.000629    0.000172   (  0.000015    0.000002    0.000008 )
       0.003256   -0.000277   -0.000284   (  0.000020    0.000002    0.000011 )
   M - matrix:
       0.000015   -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:
       6.540(13) 28.66(5)  32.46(8)        
      65.3(2)    87.41(19) 87.05(16) 
      V = 5520(20) 
UB fit with 42 obs out of 226 (total:226,skipped:0) (18.58%)
   UB - matrix:
      -0.000666    0.000676   -0.000782   (  0.000008    0.000001    0.000004 )
       0.001935    0.000629    0.000172   (  0.000003    0.000001    0.000001 )
       0.003254   -0.000277   -0.000288   (  0.000006    0.000001    0.000003 )
   M - matrix:
       0.000015   -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:
       6.540(13) 28.66(5)  32.46(8)        
      65.3(2)    87.41(19) 87.05(16) 
      V = 5520(20) 
UB fit with 46 obs out of 226 (total:226,skipped:0) (20.35%)
   UB - matrix:
      -0.000667    0.000677   -0.000781   (  0.000008    0.000001    0.000004 )
       0.001931    0.000629    0.000172   (  0.000008    0.000001    0.000004 )
       0.003250   -0.000276   -0.000289   (  0.000011    0.000002    0.000005 )
   M - matrix:
       0.000015   -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:
       6.55(2) 28.64(9) 32.48(11)       
      65.4(3)  87.4(3)  87.0(3)   
      V = 5529(30) 
Primitive unit cell refinement
UB fit with 42 obs out of 226 (total:226,skipped:0) (18.58%)
   UB - matrix:
      -0.000666    0.000676   -0.000782   (  0.000008    0.000001    0.000004 )
       0.001935    0.000629    0.000172   (  0.000003    0.000001    0.000001 )
       0.003254   -0.000277   -0.000288   (  0.000006    0.000001    0.000003 )
   M - matrix:
       0.000015   -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:
       6.540(13) 28.66(5)  32.46(8)        
      65.3(2)    87.41(19) 87.05(16) 
      V = 5520(20) 
   UB - matrix:
      -0.000667    0.000677   -0.000781   (  0.000008    0.000001    0.000004 )
       0.001931    0.000629    0.000172   (  0.000008    0.000001    0.000004 )
       0.003250   -0.000276   -0.000289   (  0.000011    0.000002    0.000005 )
   M - matrix:
       0.000015   -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 46 obs out of 226 (total:226,skipped:0) (20.35%)
    unit cell:
       6.55(2) 28.64(9) 32.48(11)       
      65.4(3)  87.4(3)  87.0(3)   
      V = 5529(30) 
   UB - matrix:
      -0.000617    0.000665   -0.000755   (  0.000017    0.000003    0.000008 )
       0.001896    0.000636    0.000155   (  0.000027    0.000005    0.000013 )
       0.003216   -0.000270   -0.000306   (  0.000031    0.000006    0.000015 )
   M - matrix:
       0.000014   -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 56 obs out of 183 (total:183,skipped:0) (30.60%)
    unit cell:
       6.66(8) 28.6(3) 33.2(3)       
      66(1)    85.0(9) 86.9(9) 
      V = 5765(100) 
   UB - matrix:
      -0.000587    0.000658   -0.000740   (  0.000011    0.000002    0.000005 )
       0.001887    0.000638    0.000151   (  0.000016    0.000003    0.000007 )
       0.003239   -0.000275   -0.000295   (  0.000020    0.000003    0.000009 )
   M - matrix:
       0.000014   -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 63 obs out of 183 (total:183,skipped:0) (34.43%)
    unit cell:
       6.65(4) 28.66(18) 33.9(2)       
      66.3(6)  84.7(5)   86.8(5) 
      V = 5889(60) 
   UB - matrix:
      -0.000571    0.000655   -0.000732   (  0.000008    0.000001    0.000004 )
       0.001884    0.000638    0.000150   (  0.000012    0.000002    0.000005 )
       0.003255   -0.000279   -0.000286   (  0.000016    0.000002    0.000007 )
   M - matrix:
       0.000014   -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 67 obs out of 183 (total:183,skipped:0) (36.61%)
    unit cell:
       6.63(4) 28.68(14) 34.36(16)       
      66.4(4)  84.7(4)   86.7(4)   
      V = 5956(40) 
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 14:55:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:10 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 659 peaks in the peak location table
659 peak locations are merged to 186 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 186 unindexed peaks to the CrysAlis peak table (186 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:10 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
224 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 1726750510!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 26(sub) 34(all), aP(44, 0)    3.34    5.98    9.78  94.18  97.71  95.62 pr:    192.16, r:     192.16
Peak table: 224(sub) 224(all)
Best cell:    26 indexed, Niggli aP(44, 0):     3.34     5.98     9.78    94.18    97.71    95.62 prim:    192.16, red:     192.16
Peak table: 224(sub) 224(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   2 28(sub) 24(all), aP(44, 0)    2.78   12.50   14.92  99.89  92.70  95.94 pr:    506.43, r:     506.43
Peak table: 224(sub) 224(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.78    12.50    14.92    99.89    92.70    95.94 prim:    506.43, red:     506.43
UM TTTSOLUTION  1:   3 28(sub) 24(all), aP(44, 0)    2.78   12.50   14.92  99.89  92.70  95.94 pr:    506.43, r:     506.43
Peak table: 224(sub) 224(all)
Best cell:    28 indexed, Niggli aP(44, 0):     2.78    12.50    14.92    99.89    92.70    95.94 prim:    506.43, red:     506.43
UM TTTSOLUTION  1:   4 30(sub) 28(all), aP(44, 0)    2.63    5.36    5.73  94.37  95.92  99.01 pr:     79.03, r:      79.03
UM TTTSOLUTION  2:   5 28(sub) 24(all), aP(44, 0)    2.78   12.50   14.92  99.89  92.70  95.94 pr:    506.43, r:     506.43
Peak table: 224(sub) 224(all)
Best cell:    30 indexed, Niggli aP(44, 0):     2.63     5.36     5.73    94.37    95.92    99.01 prim:     79.03, red:      79.03
UM TTTSOLUTION  1:   6 45(sub) 58(all), aP(31, 0)    6.56   10.62   21.02  84.23  82.21  76.13 pr:   1405.26, r:    1405.26
UM TTTSOLUTION  2:   7 32(sub) 32(all), aP(31, 0)    2.41    5.81   10.59  75.73  86.31  83.06 pr:    142.29, r:     142.29
Peak table: 224(sub) 224(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.56    10.62    21.02    84.23    82.21    76.13 prim:   1405.26, red:    1405.26
UM TTTSOLUTION  1:   8 45(sub) 58(all), aP(31, 0)    6.56   10.62   21.02  84.23  82.21  76.13 pr:   1405.26, r:    1405.26
UM TTTSOLUTION  2:   9 32(sub) 32(all), aP(31, 0)    2.41    5.81   10.59  75.73  86.31  83.06 pr:    142.29, r:     142.29
Peak table: 224(sub) 224(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.56    10.62    21.02    84.23    82.21    76.13 prim:   1405.26, red:    1405.26
UM TTTSOLUTION  1:  10 45(sub) 58(all), aP(31, 0)    6.56   10.62   21.02  84.23  82.21  76.13 pr:   1405.26, r:    1405.26
UM TTTSOLUTION  2:  11 32(sub) 32(all), aP(31, 0)    2.41    5.81   10.59  75.73  86.31  83.06 pr:    142.29, r:     142.29
Peak table: 224(sub) 224(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.56    10.62    21.02    84.23    82.21    76.13 prim:   1405.26, red:    1405.26
UM TTTSOLUTION  1:  12 45(sub) 58(all), aP(31, 0)    6.56   10.62   21.02  84.23  82.21  76.13 pr:   1405.26, r:    1405.26
UM TTTSOLUTION  2:  13 32(sub) 32(all), aP(31, 0)    2.41    5.81   10.59  75.73  86.31  83.06 pr:    142.29, r:     142.29
Peak table: 224(sub) 224(all)
Best cell:    45 indexed, Niggli aP(31, 0):     6.56    10.62    21.02    84.23    82.21    76.13 prim:   1405.26, red:    1405.26
Make subset: 0.00002
Make T-vectors: 0.06804
Make unit cell: 0.09647
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 224 (total:224,skipped:0) (25.89%)
   UB - matrix:
      -0.001167    0.001973   -0.000741   (  0.000008    0.000001    0.000004 )
       0.001284    0.001359    0.000700   (  0.000012    0.000002    0.000005 )
       0.003567   -0.000466   -0.000649   (  0.000016    0.000002    0.000007 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(11) 10.550(19) 21.01(4)        
      83.41(15)  82.76(14)  75.63(15) 
      V = 1389(4) 
UB fit with 58 obs out of 224 (total:224,skipped:0) (25.89%)
   UB - matrix:
      -0.001183    0.001991   -0.000761   (  0.000006    0.000003    0.000004 )
       0.001283    0.001371    0.000691   (  0.000004    0.000002    0.000002 )
       0.003576   -0.000484   -0.000636   (  0.000005    0.000003    0.000003 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(11) 10.550(19) 21.01(4)        
      83.41(15)  82.76(14)  75.63(15) 
      V = 1389(4) 
UB fit with 58 obs out of 224 (total:224,skipped:0) (25.89%)
   UB - matrix:
      -0.001183    0.001991   -0.000761   (  0.000006    0.000003    0.000004 )
       0.001283    0.001371    0.000691   (  0.000004    0.000002    0.000002 )
       0.003576   -0.000484   -0.000636   (  0.000005    0.000003    0.000003 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(11) 10.550(19) 21.01(4)        
      83.41(15)  82.76(14)  75.63(15) 
      V = 1389(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 224 (total:224,skipped:0) (25.89%)
   UB - matrix:
      -0.001183    0.001991   -0.000761   (  0.000006    0.000003    0.000004 )
       0.001283    0.001371    0.000691   (  0.000004    0.000002    0.000002 )
       0.003576   -0.000484   -0.000636   (  0.000005    0.000003    0.000003 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(11) 10.550(19) 21.01(4)        
      83.41(15)  82.76(14)  75.63(15) 
      V = 1389(4) 
   UB - matrix:
      -0.001183    0.001991   -0.000761   (  0.000006    0.000003    0.000004 )
       0.001283    0.001371    0.000691   (  0.000004    0.000002    0.000002 )
       0.003576   -0.000484   -0.000636   (  0.000005    0.000003    0.000003 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 224 (total:224,skipped:0) (25.89%)
    unit cell:
       6.545(11) 10.550(19) 21.01(4)        
      83.41(15)  82.76(14)  75.63(15) 
      V = 1389(4) 
   UB - matrix:
      -0.001187    0.001992   -0.000762   (  0.000006    0.000003    0.000003 )
       0.001258    0.001380    0.000681   (  0.000006    0.000003    0.000003 )
       0.003588   -0.000494   -0.000632   (  0.000010    0.000005    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 186 (total:186,skipped:0) (48.39%)
    unit cell:
       6.556(19) 10.54(2) 21.16(5)       
      83.14(19)  82.4(2)  75.2(2)  
      V = 1396(6) 
   UB - matrix:
      -0.001184    0.001990   -0.000761   (  0.000006    0.000003    0.000004 )
       0.001259    0.001380    0.000681   (  0.000006    0.000003    0.000003 )
       0.003590   -0.000495   -0.000632   (  0.000010    0.000005    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 186 (total:186,skipped:0) (48.39%)
    unit cell:
       6.553(19) 10.54(2) 21.17(5)       
      83.18(19)  82.4(2)  75.2(2)  
      V = 1396(6) 
   UB - matrix:
      -0.001184    0.001990   -0.000761   (  0.000006    0.000003    0.000004 )
       0.001259    0.001380    0.000681   (  0.000006    0.000003    0.000003 )
       0.003590   -0.000495   -0.000632   (  0.000010    0.000005    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 186 (total:186,skipped:0) (48.39%)
    unit cell:
       6.553(19) 10.54(2) 21.17(5)       
      83.18(19)  82.4(2)  75.2(2)  
      V = 1396(6) 
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 14:55:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 671 peaks in the peak location table
671 peak locations are merged to 189 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 189 unindexed peaks to the CrysAlis peak table (189 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
230 peak differences on 107 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750511!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTTSOLUTION  1:   2 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTTSOLUTION  1:   3 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTTSOLUTION  1:   4 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTTSOLUTION  1:   6 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTTSOLUTION  1:   8 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
UM TTTSOLUTION  1:  10 25(sub) 38(all), aP(44, 0)    3.41    6.03    9.52  94.67  97.49  96.19 pr:    191.69, r:     191.69
Peak table: 230(sub) 230(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.41     6.03     9.52    94.67    97.49    96.19 prim:    191.69, red:     191.69
Make subset: 0.00001
Make T-vectors: 0.02208
Make unit cell: 0.03444
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 230 (total:230,skipped:0) (16.52%)
   UB - matrix:
       0.006692   -0.000598    0.001261   (  0.000006    0.000003    0.000004 )
      -0.003224   -0.001257    0.002072   (  0.000006    0.000003    0.000003 )
      -0.000938   -0.003973   -0.001119   (  0.000010    0.000005    0.000006 )
   M - matrix:
       0.000056    0.000004    0.000003   (  0.000003    0.000000    0.000000 )
       0.000004    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
UB fit with 38 obs out of 230 (total:230,skipped:0) (16.52%)
   UB - matrix:
       0.006733   -0.000600    0.001250   (  0.000181    0.000016    0.000012 )
      -0.003182   -0.001240    0.002070   (  0.000089    0.000008    0.000006 )
      -0.000910   -0.003956   -0.001118   (  0.000091    0.000008    0.000006 )
   M - matrix:
       0.000056    0.000004    0.000003   (  0.000003    0.000000    0.000000 )
       0.000004    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
UB fit with 38 obs out of 230 (total:230,skipped:0) (16.52%)
   UB - matrix:
       0.006733   -0.000600    0.001250   (  0.000181    0.000016    0.000012 )
      -0.003182   -0.001240    0.002070   (  0.000089    0.000008    0.000006 )
      -0.000910   -0.003956   -0.001118   (  0.000091    0.000008    0.000006 )
   M - matrix:
       0.000056    0.000004    0.000003   (  0.000003    0.000000    0.000000 )
       0.000004    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
Primitive unit cell refinement
UB fit with 38 obs out of 230 (total:230,skipped:0) (16.52%)
   UB - matrix:
       0.006733   -0.000600    0.001250   (  0.000181    0.000016    0.000012 )
      -0.003182   -0.001240    0.002070   (  0.000089    0.000008    0.000006 )
      -0.000910   -0.003956   -0.001118   (  0.000091    0.000008    0.000006 )
   M - matrix:
       0.000056    0.000004    0.000003   (  0.000003    0.000000    0.000000 )
       0.000004    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
   UB - matrix:
       0.006733   -0.000600    0.001250   (  0.000181    0.000016    0.000012 )
      -0.003182   -0.001240    0.002070   (  0.000089    0.000008    0.000006 )
      -0.000910   -0.003956   -0.001118   (  0.000091    0.000008    0.000006 )
   M - matrix:
       0.000056    0.000004    0.000003   (  0.000003    0.000000    0.000000 )
       0.000004    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 230 (total:230,skipped:0) (16.52%)
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 48 obs out of 189 (total:189,skipped:0) (25.40%)
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 48 obs out of 189 (total:189,skipped:0) (25.40%)
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 48 obs out of 189 (total:189,skipped:0) (25.40%)
    unit cell:
       3.40(6)  6.05(3)  9.55(8)       
      94.9(5)  97.6(10) 95.7(7)  
      V = 193(4) 
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 14:55:11 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 673 peaks in the peak location table
673 peak locations are merged to 189 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 189 unindexed peaks to the CrysAlis peak table (189 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
230 peak differences on 107 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750511!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 230(sub) 230(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 46(sub) 44(all), aP(31, 0)    6.57   10.46   19.08  79.22  81.87  75.55 pr:   1241.05, r:    1241.05
Peak table: 230(sub) 230(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.57    10.46    19.08    79.22    81.87    75.55 prim:   1241.05, red:    1241.05
UM TTTSOLUTION  1:   2 46(sub) 44(all), aP(31, 0)    6.57   10.46   19.08  79.22  81.87  75.55 pr:   1241.05, r:    1241.05
Peak table: 230(sub) 230(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.57    10.46    19.08    79.22    81.87    75.55 prim:   1241.05, red:    1241.05
UM TTTSOLUTION  1:   3 46(sub) 44(all), aP(31, 0)    6.57   10.46   19.08  79.22  81.87  75.55 pr:   1241.05, r:    1241.05
Peak table: 230(sub) 230(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.57    10.46    19.08    79.22    81.87    75.55 prim:   1241.05, red:    1241.05
UM TTTSOLUTION  1:   4 46(sub) 44(all), aP(31, 0)    6.57   10.46   19.08  79.22  81.87  75.55 pr:   1241.05, r:    1241.05
Peak table: 230(sub) 230(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.57    10.46    19.08    79.22    81.87    75.55 prim:   1241.05, red:    1241.05
Make subset: 0.00002
Make T-vectors: 0.05853
Make unit cell: 0.03895
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 44 obs out of 230 (total:230,skipped:0) (19.13%)
   UB - matrix:
       0.001200    0.000076   -0.001313   (  0.000181    0.000016    0.000012 )
      -0.001275   -0.002075    0.000008   (  0.000089    0.000008    0.000006 )
      -0.003559    0.001410   -0.000296   (  0.000091    0.000008    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(15) 10.49(3) 19.16(4)       
      79.8(2)    82.4(2)  75.2(2)  
      V = 1254(5) 
UB fit with 44 obs out of 230 (total:230,skipped:0) (19.13%)
   UB - matrix:
       0.001177    0.000067   -0.001303   (  0.000005    0.000004    0.000003 )
      -0.001258   -0.002066   -0.000001   (  0.000009    0.000007    0.000005 )
      -0.003567    0.001411   -0.000295   (  0.000007    0.000006    0.000004 )
   M - matrix:
       0.000016   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(15) 10.49(3) 19.16(4)       
      79.8(2)    82.4(2)  75.2(2)  
      V = 1254(5) 
UB fit with 44 obs out of 230 (total:230,skipped:0) (19.13%)
   UB - matrix:
       0.001177    0.000067   -0.001303   (  0.000005    0.000004    0.000003 )
      -0.001258   -0.002066   -0.000001   (  0.000009    0.000007    0.000005 )
      -0.003567    0.001411   -0.000295   (  0.000007    0.000006    0.000004 )
   M - matrix:
       0.000016   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(15) 10.49(3) 19.16(4)       
      79.8(2)    82.4(2)  75.2(2)  
      V = 1254(5) 
Primitive unit cell refinement
UB fit with 44 obs out of 230 (total:230,skipped:0) (19.13%)
   UB - matrix:
       0.001177    0.000067   -0.001303   (  0.000005    0.000004    0.000003 )
      -0.001258   -0.002066   -0.000001   (  0.000009    0.000007    0.000005 )
      -0.003567    0.001411   -0.000295   (  0.000007    0.000006    0.000004 )
   M - matrix:
       0.000016   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(15) 10.49(3) 19.16(4)       
      79.8(2)    82.4(2)  75.2(2)  
      V = 1254(5) 
   UB - matrix:
       0.001177    0.000067   -0.001303   (  0.000005    0.000004    0.000003 )
      -0.001258   -0.002066   -0.000001   (  0.000009    0.000007    0.000005 )
      -0.003567    0.001411   -0.000295   (  0.000007    0.000006    0.000004 )
   M - matrix:
       0.000016   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 230 (total:230,skipped:0) (19.13%)
    unit cell:
       6.580(15) 10.49(3) 19.16(4)       
      79.8(2)    82.4(2)  75.2(2)  
      V = 1254(5) 
   UB - matrix:
       0.001220    0.000098   -0.001330   (  0.000017    0.000011    0.000010 )
      -0.001275   -0.002065    0.000007   (  0.000022    0.000015    0.000013 )
      -0.003570    0.001409   -0.000286   (  0.000021    0.000014    0.000013 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 37 obs out of 189 (total:189,skipped:0) (19.58%)
    unit cell:
       6.55(4) 10.50(7) 18.93(14)       
      78.9(6)  81.1(6)  75.4(5)   
      V = 1229(14) 
   UB - matrix:
       0.001231    0.000106   -0.001336   (  0.000017    0.000011    0.000010 )
      -0.001270   -0.002060    0.000003   (  0.000021    0.000014    0.000013 )
      -0.003563    0.001419   -0.000296   (  0.000022    0.000015    0.000013 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 189 (total:189,skipped:0) (20.11%)
    unit cell:
       6.56(4) 10.51(7) 18.82(14)       
      78.6(6)  81.2(6)  75.2(5)   
      V = 1224(14) 
   UB - matrix:
       0.001234    0.000112   -0.001340   (  0.000019    0.000012    0.000011 )
      -0.001270   -0.002061    0.000003   (  0.000021    0.000013    0.000012 )
      -0.003564    0.001417   -0.000295   (  0.000022    0.000014    0.000013 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 189 (total:189,skipped:0) (20.11%)
    unit cell:
       6.56(4) 10.51(7) 18.79(15)       
      78.5(6)  81.0(6)  75.3(5)   
      V = 1221(14) 
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 14:55:11 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 678 peaks in the peak location table
678 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 14:55:12 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
232 peak differences on 108 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750512!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 232(sub) 232(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 8(sub) 10(all), aP(44, 0)    4.80    7.45   10.41  92.85  96.12  92.38 pr:    369.61, r:     369.61
Peak table: 232(sub) 232(all)
Best cell:     8 indexed, Niggli aP(44, 0):     4.80     7.45    10.41    92.85    96.12    92.38 prim:    369.61, red:     369.61
UM TTTSOLUTION  1:   2 8(sub) 10(all), aP(44, 0)    4.80    7.45   10.41  92.85  96.12  92.38 pr:    369.61, r:     369.61
Peak table: 232(sub) 232(all)
Best cell:     8 indexed, Niggli aP(44, 0):     4.80     7.45    10.41    92.85    96.12    92.38 prim:    369.61, red:     369.61
UM TTTSOLUTION  1:   3 8(sub) 10(all), aP(44, 0)    4.80    7.45   10.41  92.85  96.12  92.38 pr:    369.61, r:     369.61
Peak table: 232(sub) 232(all)
Best cell:     8 indexed, Niggli aP(44, 0):     4.80     7.45    10.41    92.85    96.12    92.38 prim:    369.61, red:     369.61
UM TTTSOLUTION  1:   4 8(sub) 10(all), aP(44, 0)    4.80    7.45   10.41  92.85  96.12  92.38 pr:    369.61, r:     369.61
Peak table: 232(sub) 232(all)
Best cell:     8 indexed, Niggli aP(44, 0):     4.80     7.45    10.41    92.85    96.12    92.38 prim:    369.61, red:     369.61
Make subset: 0.00007
Make T-vectors: 0.13052
Make unit cell: 0.07102
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 6 obs out of 232 (total:232,skipped:0) (2.59%)
   UB - matrix:
      -0.003723   -0.000965    0.001374   (  0.000019    0.000012    0.000011 )
       0.003718   -0.000670    0.001771   (  0.000021    0.000013    0.000012 )
      -0.000083    0.003164    0.000935   (  0.000022    0.000014    0.000013 )
   M - matrix:
       0.000031    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.5513    7.4529   10.5654         
      93.4137   94.0617   92.4404   
      V = 356.4576   
UB fit with 6 obs out of 232 (total:232,skipped:0) (2.59%)
   UB - matrix:
      -0.004083   -0.001022    0.001305   (  0.000000    0.000000    0.000000 )
       0.003715   -0.000537    0.001793   (  0.000000    0.000000    0.000000 )
      -0.000410    0.003174    0.000882   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000031    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.5513    7.4529   10.5654         
      93.4137   94.0617   92.4404   
      V = 356.4576   
UB fit with 10 obs out of 232 (total:232,skipped:0) (4.31%)
   UB - matrix:
      -0.004054   -0.001024    0.001308   (  0.000005    0.000002    0.000000 )
       0.003535   -0.000521    0.001769   (  0.000029    0.000010    0.000003 )
      -0.000337    0.003168    0.000892   (  0.000012    0.000004    0.000001 )
   M - matrix:
       0.000029    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.674(12)  7.483(11) 10.61(3)        
      93.85(17)  92.6(2)    93.73(16) 
      V = 369(1) 
Primitive unit cell refinement
UB fit with 6 obs out of 232 (total:232,skipped:0) (2.59%)
   UB - matrix:
      -0.004083   -0.001022    0.001305   (  0.000000    0.000000    0.000000 )
       0.003715   -0.000537    0.001793   (  0.000000    0.000000    0.000000 )
      -0.000410    0.003174    0.000882   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000031    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.5513    7.4529   10.5654         
      93.4137   94.0617   92.4404   
      V = 356.4576   
   UB - matrix:
      -0.004054   -0.001024    0.001308   (  0.000005    0.000002    0.000000 )
       0.003535   -0.000521    0.001769   (  0.000029    0.000010    0.000003 )
      -0.000337    0.003168    0.000892   (  0.000012    0.000004    0.000001 )
   M - matrix:
       0.000029    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 232 (total:232,skipped:0) (5.17%)
    unit cell:
       4.674(12)  7.483(11) 10.61(3)        
      93.85(17)  92.6(2)    93.73(16) 
      V = 369(1) 
   UB - matrix:
      -0.004128   -0.000987    0.001329   (  0.000107    0.000017    0.000015 )
       0.003676   -0.000538    0.001728   (  0.000135    0.000021    0.000019 )
       0.000427    0.003098    0.000814   (  0.000306    0.000048    0.000044 )
   M - matrix:
       0.000031    0.000003    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000011    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 191 (total:191,skipped:0) (14.66%)
    unit cell:
       4.63(8)  7.75(16)  10.8(2)       
      91(2)    95(2)     101(2)   
      V = 380(11) 
   UB - matrix:
      -0.004295   -0.000995    0.001348   (  0.000126    0.000018    0.000011 )
       0.003768   -0.000500    0.001726   (  0.000183    0.000027    0.000016 )
       0.000806    0.003056    0.000756   (  0.000174    0.000025    0.000015 )
   M - matrix:
       0.000033    0.000005    0.000001   (  0.000002    0.000001    0.000000 )
       0.000005    0.000011    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 191 (total:191,skipped:0) (15.18%)
    unit cell:
       4.53(9)  7.99(9)  10.9(2)       
      89(1)    96(2)    105(2)   
      V = 378(11) 
   UB - matrix:
      -0.004239   -0.001041    0.001330   (  0.000139    0.000016    0.000009 )
       0.003735   -0.000447    0.001743   (  0.000189    0.000022    0.000012 )
       0.001025    0.003087    0.000737   (  0.000106    0.000012    0.000007 )
   M - matrix:
       0.000033    0.000006    0.000002   (  0.000002    0.000000    0.000000 )
       0.000006    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 191 (total:191,skipped:0) (15.18%)
    unit cell:
       4.64(10)  8.04(6)  10.9(2)       
      89(1)     97(2)    108(1)   
      V = 384(12) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 15.7%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 26.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 5.2%
FINDCENTERHKLSHIFT INFO: indexation on full set 15.7%; starting indexation 15.7%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
      -0.004239   -0.001041    0.001330   (  0.000139    0.000016    0.000009 )
       0.003735   -0.000447    0.001743   (  0.000189    0.000022    0.000012 )
       0.001025    0.003087    0.000737   (  0.000106    0.000012    0.000007 )
   M - matrix:
       0.000033    0.000006    0.000002   (  0.000002    0.000000    0.000000 )
       0.000006    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 191 (total:191,skipped:0) (15.18%)
    unit cell:
       4.64(10)  8.04(6)  10.9(2)       
      89(1)     97(2)    108(1)   
      V = 384(12) 
   UB - matrix:
      -0.004239   -0.001041    0.001330   (  0.000139    0.000016    0.000009 )
       0.003735   -0.000447    0.001743   (  0.000189    0.000022    0.000012 )
       0.001025    0.003087    0.000737   (  0.000106    0.000012    0.000007 )
   M - matrix:
       0.000033    0.000006    0.000002   (  0.000002    0.000000    0.000000 )
       0.000006    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 191 (total:191,skipped:0) (15.18%)
    unit cell:
       4.64(10)  8.04(6)  10.9(2)       
      89(1)     97(2)    108(1)   
      V = 384(12) 
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 14:55:12 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:12 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 695 peaks in the peak location table
695 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 14:55:12 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
271 peak differences on 109 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750512!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 271(sub) 271(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.16179
Make unit cell: 0.07878
Primitive unit cell refinement
UB fit with 10 obs out of 271 (total:271,skipped:0) (3.69%)
   UB - matrix:
      -0.004083   -0.001022    0.001305   (  0.000139    0.000016    0.000009 )
       0.003715   -0.000537    0.001793   (  0.000189    0.000022    0.000012 )
      -0.000410    0.003174    0.000882   (  0.000106    0.000012    0.000007 )
   M - matrix:
       0.000029    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.674(12)  7.483(11) 10.61(3)        
      93.85(17)  92.6(2)    93.73(16) 
      V = 369(1) 
   UB - matrix:
      -0.004054   -0.001024    0.001308   (  0.000005    0.000002    0.000000 )
       0.003535   -0.000521    0.001769   (  0.000029    0.000010    0.000003 )
      -0.000337    0.003168    0.000892   (  0.000012    0.000004    0.000001 )
   M - matrix:
       0.000029    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 271 (total:271,skipped:0) (5.17%)
    unit cell:
       4.674(12)  7.483(11) 10.61(3)        
      93.85(17)  92.6(2)    93.73(16) 
      V = 369(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 1726750513!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:   2 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:   3 69(sub) 96(all), aP(44, 0)   10.92   13.81   15.01 106.14 110.75 105.02 pr:   1865.79, r:    1865.79
UM TTTSOLUTION  4:   4 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:   5 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  6:   6 70(sub) 89(all), mI(25, 2)    6.56   22.52   18.96  90.02  93.29  89.24 pr:   1398.31, r:    2796.62
UM TTTSOLUTION  7:   7 61(sub) 89(all), aP(44, 0)    6.59   10.54   35.15  94.43  95.00 104.87 pr:   2336.70, r:    2336.70
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTTSOLUTION  1:   8 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:   9 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  10 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  4:  11 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  5:  12 58(sub) 94(all), aP(31, 0)    6.57   15.00   34.15  83.31  86.83  80.14 pr:   3290.46, r:    3290.46
UM TTTSOLUTION  6:  13 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  7:  14 70(sub) 89(all), mI(25, 2)    6.56   22.52   18.96  90.02  93.29  89.24 pr:   1398.31, r:    2796.62
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTTSOLUTION  1:  15 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  16 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  17 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  4:  18 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  5:  19 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  6:  20 60(sub) 93(all), aP(44, 0)   10.04   14.50   33.88  98.89  91.17 105.19 pr:   4692.21, r:    4692.21
UM TTTSOLUTION  7:  21 66(sub) 92(all), aP(44, 0)   10.04   10.56   31.49  97.82  91.13  96.39 pr:   3282.82, r:    3282.82
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTTSOLUTION  1:  22 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  23 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  24 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  25 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  26 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  27 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  7:  28 60(sub) 93(all), aP(44, 0)   10.04   14.50   33.88  98.89  91.17 105.19 pr:   4692.21, r:    4692.21
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  30 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  31 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  32 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  33 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  34 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  7:  35 60(sub) 93(all), aP(44, 0)   10.04   14.50   33.88  98.89  91.17 105.19 pr:   4692.21, r:    4692.21
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTTSOLUTION  1:  36 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  37 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  38 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  39 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  40 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  41 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  7:  42 60(sub) 93(all), aP(44, 0)   10.04   14.50   33.88  98.89  91.17 105.19 pr:   4692.21, r:    4692.21
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  44 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  45 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  46 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  47 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  48 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
UM TTTSOLUTION  7:  49 60(sub) 93(all), aP(44, 0)   10.04   14.50   33.88  98.89  91.17 105.19 pr:   4692.21, r:    4692.21
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTTSOLUTION  1:  50 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  51 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  52 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  53 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  54 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  55 60(sub) 93(all), mC(20, 2)   22.95   19.69   14.93  90.74 106.12  90.02 pr:   3238.66, r:    6477.31
UM TTTSOLUTION  7:  56 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  58 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  59 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  60 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  61 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  62 60(sub) 93(all), mC(20, 2)   22.95   19.69   14.93  90.74 106.12  90.02 pr:   3238.66, r:    6477.31
UM TTTSOLUTION  7:  63 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
UM TTTSOLUTION  1:  64 71(sub) 94(all), mI(41, 2)    6.57    7.49   18.97  89.81  93.19  89.14 pr:    466.17, r:     932.34
UM TTTSOLUTION  2:  65 68(sub) 97(all), aP(31, 0)   13.76   14.54   15.12  74.92  73.96  84.12 pr:   2805.62, r:    2805.62
UM TTTSOLUTION  3:  66 78(sub) 96(all), aP(31, 0)    9.96   10.54   14.55  72.08  74.33  84.16 pr:   1398.34, r:    1398.34
UM TTTSOLUTION  4:  67 70(sub) 94(all), mC(39, 2)   19.69    7.53   13.10  90.31 105.98  89.95 pr:    933.42, r:    1866.84
UM TTTSOLUTION  5:  68 76(sub) 94(all), aP(31, 0)   10.54   14.55   14.98  61.29  69.83  72.07 pr:   1862.80, r:    1862.80
UM TTTSOLUTION  6:  69 60(sub) 93(all), mC(20, 2)   22.95   19.69   14.93  90.74 106.12  90.02 pr:   3238.66, r:    6477.31
UM TTTSOLUTION  7:  70 62(sub) 93(all), aP(44, 0)   14.52   15.23   18.73 101.75 102.36 105.14 pr:   3753.14, r:    3753.14
Peak table: 199(sub) 199(all)
Best cell:    71 indexed, Niggli mI(41, 2):     6.57     7.49    18.97    89.81    93.19    89.14 prim:    466.17, red:     932.34
Make subset: 0.00001
Make T-vectors: 0.01753
Make unit cell: 0.20540
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 94 obs out of 199 (total:199,skipped:0) (47.24%)
   UB - matrix:
       0.001186   -0.002291    0.001229   (  0.000005    0.000002    0.000000 )
      -0.001242    0.002009    0.002060   (  0.000029    0.000010    0.000003 )
      -0.003590   -0.001911   -0.001127   (  0.000012    0.000004    0.000001 )
   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:
        6.541(15)   7.53(2) 10.54(2)       
      110.9(2)    104.8(2)  90.2(2)  
      V = 466(2) 
UB fit with 94 obs out of 199 (total:199,skipped:0) (47.24%)
   UB - matrix:
       0.001182   -0.002276    0.001231   (  0.000006    0.000011    0.000002 )
      -0.001260    0.002042    0.002061   (  0.000006    0.000010    0.000001 )
      -0.003598   -0.001883   -0.001126   (  0.000009    0.000016    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:
        6.541(15)   7.53(2) 10.54(2)       
      110.9(2)    104.8(2)  90.2(2)  
      V = 466(2) 
UB fit with 94 obs out of 199 (total:199,skipped:0) (47.24%)
   UB - matrix:
       0.001182   -0.002276    0.001231   (  0.000006    0.000011    0.000002 )
      -0.001260    0.002042    0.002061   (  0.000006    0.000010    0.000001 )
      -0.003598   -0.001883   -0.001126   (  0.000009    0.000016    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:
        6.541(15)   7.53(2) 10.54(2)       
      110.9(2)    104.8(2)  90.2(2)  
      V = 466(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 94 obs out of 199 (total:199,skipped:0) (47.24%)
   UB - matrix:
       0.001182   -0.002276    0.001231   (  0.000006    0.000011    0.000002 )
      -0.001260    0.002042    0.002061   (  0.000006    0.000010    0.000001 )
      -0.003598   -0.001883   -0.001126   (  0.000009    0.000016    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:
        6.541(15)   7.53(2) 10.54(2)       
      110.9(2)    104.8(2)  90.2(2)  
      V = 466(2) 
   No constraint
   UB - matrix:
      -0.000566    0.002891    0.000615   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001011    0.001031   (  0.000006    0.000009    0.000001 )
       0.003035    0.001320   -0.000563   (  0.000010    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:
      -0.000566    0.002891    0.000615   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001011    0.001031   (  0.000006    0.000009    0.000001 )
       0.003035    0.001320   -0.000563   (  0.000010    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 94 obs out of 199 (total:199,skipped:0) (47.24%)
    unit cell:
       6.541(16)  7.53(2)  18.97(4)       
      89.92(19)  93.42(18) 90.2(2)  
      V = 932(4) 
    unit cell:
       6.553(12)  7.49(5) 19.018(15)       
      90.0       93.34(9) 90.0       
      V = 932(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 14:55:13 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:13 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 741 peaks in the peak location table
741 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 14:55:13 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
161 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 1726750513!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 3(sub) 8(all), aP(44, 0)    2.13    2.22   13.91  90.10  94.03  95.28 pr:     65.37, r:      65.37
Peak table: 161(sub) 161(all)
Best cell:     3 indexed, Niggli aP(44, 0):     2.13     2.22    13.91    90.10    94.03    95.28 prim:     65.37, red:      65.37
UM TTTSOLUTION  1:   2 10(sub) 10(all), mP(34, 1)    3.37   26.18   13.54  90.06  94.43  90.90 pr:   1192.75, r:    1192.75
Peak table: 161(sub) 161(all)
Best cell:    10 indexed, Niggli mP(34, 1):     3.37    26.18    13.54    90.06    94.43    90.90 prim:   1192.75, red:    1192.75
UM TTTSOLUTION  1:   3 10(sub) 10(all), mP(34, 1)    3.37   26.18   13.54  90.06  94.43  90.90 pr:   1192.75, r:    1192.75
Peak table: 161(sub) 161(all)
Best cell:    10 indexed, Niggli mP(34, 1):     3.37    26.18    13.54    90.06    94.43    90.90 prim:   1192.75, red:    1192.75
Peak table: 161(sub) 161(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   4 8(sub) 7(all), aP(44, 0)    5.69   22.42   30.22 107.58  93.85  92.30 pr:   3657.61, r:    3657.61
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     5.69    22.42    30.22   107.58    93.85    92.30 prim:   3657.61, red:    3657.61
UM TTTSOLUTION  1:   5 8(sub) 7(all), aP(44, 0)    5.69   22.42   30.22 107.58  93.85  92.30 pr:   3657.61, r:    3657.61
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     5.69    22.42    30.22   107.58    93.85    92.30 prim:   3657.61, red:    3657.61
UM TTTSOLUTION  1:   6 12(sub) 13(all), aP(31, 0)    2.89    4.28    6.06  87.32  89.12  74.67 pr:     72.07, r:      72.07
Peak table: 161(sub) 161(all)
Best cell:    12 indexed, Niggli aP(31, 0):     2.89     4.28     6.06    87.32    89.12    74.67 prim:     72.07, red:      72.07
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:   8 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:   9 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
UM TTTSOLUTION  1:  10 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:  11 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:  12 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
UM TTTSOLUTION  1:  13 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:  14 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:  15 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
UM TTTSOLUTION  1:  16 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:  17 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:  18 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:  20 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:  21 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
UM TTTSOLUTION  1:  22 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:  23 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:  24 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 8(sub) 13(all), aP(44, 0)    2.92    8.33    9.84  98.56  93.99  90.09 pr:    235.74, r:     235.74
UM TTTSOLUTION  2:  26 7(sub) 12(all), aP(31, 0)    3.18    5.04    5.93  65.77  80.04  73.07 pr:     82.80, r:      82.80
UM TTTSOLUTION  3:  27 8(sub) 9(all), mC(39, 2)   27.62    2.43   18.58  90.00  91.52  89.17 pr:    622.46, r:    1244.91
Peak table: 161(sub) 161(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.92     8.33     9.84    98.56    93.99    90.09 prim:    235.74, red:     235.74
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 15(sub) 15(all), mC(39, 2)   19.69    3.32   44.07  90.45  94.55  89.83 pr:   1437.06, r:    2874.12
Peak table: 161(sub) 161(all)
Best cell:    15 indexed, Niggli mC(39, 2):    19.69     3.32    44.07    90.45    94.55    89.83 prim:   1437.06, red:    2874.12
UM TTTSOLUTION  1:  29 15(sub) 15(all), mC(39, 2)   19.69    3.32   44.07  90.45  94.55  89.83 pr:   1437.06, r:    2874.12
Peak table: 161(sub) 161(all)
Best cell:    15 indexed, Niggli mC(39, 2):    19.69     3.32    44.07    90.45    94.55    89.83 prim:   1437.06, red:    2874.12
UM TTTSOLUTION  1:  30 15(sub) 15(all), mC(39, 2)   19.69    3.32   44.07  90.45  94.55  89.83 pr:   1437.06, r:    2874.12
Peak table: 161(sub) 161(all)
Best cell:    15 indexed, Niggli mC(39, 2):    19.69     3.32    44.07    90.45    94.55    89.83 prim:   1437.06, red:    2874.12
UM TTTSOLUTION  1:  31 15(sub) 15(all), mC(39, 2)   19.69    3.32   44.07  90.45  94.55  89.83 pr:   1437.06, r:    2874.12
Peak table: 161(sub) 161(all)
Best cell:    15 indexed, Niggli mC(39, 2):    19.69     3.32    44.07    90.45    94.55    89.83 prim:   1437.06, red:    2874.12
Make subset: 0.00002
Make T-vectors: 0.06723
Make unit cell: 0.15093
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 5 obs out of 161 (total:161,skipped:0) (3.11%)
   UB - matrix:
       0.006574   -0.000586    0.000193   (  0.000006    0.000010    0.000001 )
      -0.003823   -0.001346    0.000396   (  0.000006    0.000009    0.000001 )
      -0.000922   -0.002093   -0.000364   (  0.000010    0.000016    0.000001 )
   M - matrix:
       0.000056    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.3854   10.2010   44.1517         
      94.8179   89.5379   99.0653   
      V = 1500.3789   
UB fit with 5 obs out of 161 (total:161,skipped:0) (3.11%)
   UB - matrix:
       0.006475   -0.000581    0.000179   (  0.000000    0.000000    0.000000 )
      -0.003688   -0.001311    0.000400   (  0.000000    0.000000    0.000000 )
      -0.000918   -0.002048   -0.000365   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000056    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.3854   10.2010   44.1517         
      94.8179   89.5379   99.0653   
      V = 1500.3789   
UB fit with 9 obs out of 161 (total:161,skipped:0) (5.59%)
   UB - matrix:
       0.006352   -0.000605    0.000182   (  0.000056    0.000003    0.000001 )
      -0.003629   -0.001297    0.000399   (  0.000028    0.000002    0.000000 )
      -0.000917   -0.002045   -0.000365   (  0.000042    0.000003    0.000001 )
   M - matrix:
       0.000054    0.000003    0.000000   (  0.000001    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.44(2) 10.20(3) 44.15(10)       
      94.7(2)  89.9(3)  98.5(3)   
      V = 1528(11) 
Primitive unit cell refinement
UB fit with 5 obs out of 161 (total:161,skipped:0) (3.11%)
   UB - matrix:
       0.006475   -0.000581    0.000179   (  0.000000    0.000000    0.000000 )
      -0.003688   -0.001311    0.000400   (  0.000000    0.000000    0.000000 )
      -0.000918   -0.002048   -0.000365   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000056    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.3854   10.2010   44.1517         
      94.8179   89.5379   99.0653   
      V = 1500.3789   
   No constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000053   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000055   -0.000000   (  0.000000    0.000063    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 161 (total:161,skipped:0) (8.70%)
    unit cell:
      20.17(6)  3.44(4) 44.14(17)       
      89.9(6)  94.9(3)  88.7(5)   
      V = 3054(40) 
    unit cell:
      20.3(4)  3(2)   44.4(7)       
      89.5(6) 94.8(3) 89(1)   
      V = 3054(1700) 
   No constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000053   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000052   -0.000000   (  0.000000    0.000082    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 214 (total:214,skipped:0) (13.55%)
    unit cell:
      20.17(6)  3.44(4) 44.14(17)       
      89.9(6)  94.9(3)  88.7(5)   
      V = 3054(40) 
    unit cell:
      20.1(6)  3(3)   44(1)       
      90.1(3) 94.9(4) 88(3) 
      V = 3054(2000) 
   No constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000053   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000052   -0.000000   (  0.000000    0.000082    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 214 (total:214,skipped:0) (13.55%)
    unit cell:
      20.17(6)  3.44(4) 44.14(17)       
      89.9(6)  94.9(3)  88.7(5)   
      V = 3054(40) 
    unit cell:
      20.1(6)  3(3)   44(1)       
      90.1(3) 94.9(4) 88(3) 
      V = 3054(2000) 
   No constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000053   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000052   -0.000000   (  0.000000    0.000082    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 214 (total:214,skipped:0) (13.55%)
    unit cell:
      20.17(6)  3.44(4) 44.14(17)       
      89.9(6)  94.9(3)  88.7(5)   
      V = 3054(40) 
    unit cell:
      20.1(6)  3(3)   44(1)       
      90.1(3) 94.9(4) 88(3) 
      V = 3054(2000) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 9.8%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 17.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.7%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 9.8%; starting indexation 9.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   No constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000005    0.000066   -0.000000   ( 226.005251   2360.073714   64.601202 )
       0.000066    0.000931   -0.000011   ( 2360.073714   48260.730877   956.052232 )
      -0.000000   -0.000011    0.000001   ( 64.601202   956.052232   36.923102 )
   Constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000052   -0.000000   (  0.000000    0.000082    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 214 (total:214,skipped:0) (13.55%)
    unit cell:
      20.17(6)  3.44(4) 44.14(17)       
      89.9(6)  94.9(3)  88.7(5)   
      V = 3054(40) 
    unit cell:
      20.1(6)  3(3)   44(1)       
      90.1(3) 94.9(4) 88(3) 
      V = 3054(2000) 
   No constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000005    0.000066   -0.000000   ( 226.005251   2360.073714   64.601202 )
       0.000066    0.000931   -0.000011   ( 2360.073714   48260.730877   956.052232 )
      -0.000000   -0.000011    0.000001   ( 64.601202   956.052232   36.923102 )
   Constraint
   UB - matrix:
       0.000303   -0.006655   -0.000182   (  0.000003    0.000113    0.000001 )
       0.000649    0.002976   -0.000399   (  0.000001    0.000044    0.000001 )
       0.001024   -0.000116    0.000366   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000052   -0.000000   (  0.000000    0.000082    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 29 obs out of 214 (total:214,skipped:0) (13.55%)
    unit cell:
      20.17(6)  3.44(4) 44.14(17)       
      89.9(6)  94.9(3)  88.7(5)   
      V = 3054(40) 
    unit cell:
      20.1(6)  3(3)   44(1)       
      90.1(3) 94.9(4) 88(3) 
      V = 3054(2000) 
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 14:55:14 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:14 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 772 peaks in the peak location table
772 peak locations are merged to 220 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 220 unindexed peaks to the CrysAlis peak table (220 with profile info)


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

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
166 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 1726750514!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 166(sub) 166(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 166(sub) 166(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 166(sub) 166(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 16(sub) 17(all), aP(44, 0)   35.14   40.25   51.91  96.63  92.89 100.12 pr:  71611.08, r:   71611.08
Peak table: 166(sub) 166(all)
Best cell:    16 indexed, Niggli aP(44, 0):    35.14    40.25    51.91    96.63    92.89   100.12 prim:  71611.08, red:   71611.08
UM TTTSOLUTION  1:   2 16(sub) 17(all), aP(44, 0)   35.14   40.25   51.91  96.63  92.89 100.12 pr:  71611.08, r:   71611.08
Peak table: 166(sub) 166(all)
Best cell:    16 indexed, Niggli aP(44, 0):    35.14    40.25    51.91    96.63    92.89   100.12 prim:  71611.08, red:   71611.08
UM TTTSOLUTION  1:   3 16(sub) 17(all), aP(44, 0)   35.14   40.25   51.91  96.63  92.89 100.12 pr:  71611.08, r:   71611.08
Peak table: 166(sub) 166(all)
Best cell:    16 indexed, Niggli aP(44, 0):    35.14    40.25    51.91    96.63    92.89   100.12 prim:  71611.08, red:   71611.08
UM TTTSOLUTION  1:   4 18(sub) 20(all), aP(44, 0)    3.15    6.04    9.85  97.14  92.49  95.70 pr:    184.76, r:     184.76
UM TTTSOLUTION  2:   5 15(sub) 18(all), aP(44, 0)    2.74    6.03   10.11  98.98  91.76  91.81 pr:    165.18, r:     165.18
UM TTTSOLUTION  3:   6 16(sub) 17(all), aP(44, 0)   35.14   40.25   51.91  96.63  92.89 100.12 pr:  71611.08, r:   71611.08
Peak table: 166(sub) 166(all)
Best cell:    18 indexed, Niggli aP(44, 0):     3.15     6.04     9.85    97.14    92.49    95.70 prim:    184.76, red:     184.76
UM TTTSOLUTION  1:   7 18(sub) 20(all), aP(44, 0)    3.15    6.04    9.85  97.14  92.49  95.70 pr:    184.76, r:     184.76
UM TTTSOLUTION  2:   8 15(sub) 18(all), aP(44, 0)    2.74    6.03   10.11  98.98  91.76  91.81 pr:    165.18, r:     165.18
UM TTTSOLUTION  3:   9 16(sub) 17(all), aP(44, 0)   35.14   40.25   51.91  96.63  92.89 100.12 pr:  71611.08, r:   71611.08
Peak table: 166(sub) 166(all)
Best cell:    18 indexed, Niggli aP(44, 0):     3.15     6.04     9.85    97.14    92.49    95.70 prim:    184.76, red:     184.76
UM TTTSOLUTION  1:  10 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  11 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTTSOLUTION  1:  12 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  13 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTTSOLUTION  1:  14 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  15 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTTSOLUTION  1:  16 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  17 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  19 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTTSOLUTION  1:  20 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  21 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  23 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTTSOLUTION  1:  24 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  2:  25 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.51    10.47    14.60   110.15    91.19   104.25 prim:    898.96, red:     898.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 36(sub) 42(all), aP(31, 0)    6.52   10.40   21.10  81.89  82.44  75.71 pr:   1365.88, r:    1365.88
UM TTTSOLUTION  2:  27 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
UM TTTSOLUTION  3:  28 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  4:  29 30(sub) 31(all), aP(31, 0)   10.88   14.75   32.34  84.43  87.12  76.12 pr:   5012.71, r:    5012.71
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(31, 0):     6.52    10.40    21.10    81.89    82.44    75.71 prim:   1365.88, red:    1365.88
UM TTTSOLUTION  1:  30 36(sub) 42(all), aP(31, 0)    6.52   10.40   21.10  81.89  82.44  75.71 pr:   1365.88, r:    1365.88
UM TTTSOLUTION  2:  31 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
UM TTTSOLUTION  3:  32 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  4:  33 30(sub) 31(all), aP(31, 0)   10.88   14.75   32.34  84.43  87.12  76.12 pr:   5012.71, r:    5012.71
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(31, 0):     6.52    10.40    21.10    81.89    82.44    75.71 prim:   1365.88, red:    1365.88
UM TTTSOLUTION  1:  34 36(sub) 42(all), aP(31, 0)    6.52   10.40   21.10  81.89  82.44  75.71 pr:   1365.88, r:    1365.88
UM TTTSOLUTION  2:  35 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
UM TTTSOLUTION  3:  36 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  4:  37 30(sub) 31(all), aP(31, 0)   10.88   14.75   32.34  84.43  87.12  76.12 pr:   5012.71, r:    5012.71
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(31, 0):     6.52    10.40    21.10    81.89    82.44    75.71 prim:   1365.88, red:    1365.88
UM TTTSOLUTION  1:  38 36(sub) 42(all), aP(31, 0)    6.52   10.40   21.10  81.89  82.44  75.71 pr:   1365.88, r:    1365.88
UM TTTSOLUTION  2:  39 34(sub) 33(all), mP(34, 1)    6.53   25.64   10.36  90.09 103.96  90.82 pr:   1682.86, r:    1682.86
UM TTTSOLUTION  3:  40 36(sub) 33(all), aP(44, 0)    6.51   10.47   14.60 110.15  91.19 104.25 pr:    898.96, r:     898.96
UM TTTSOLUTION  4:  41 30(sub) 31(all), aP(31, 0)   10.88   14.75   32.34  84.43  87.12  76.12 pr:   5012.71, r:    5012.71
Peak table: 166(sub) 166(all)
Best cell:    36 indexed, Niggli aP(31, 0):     6.52    10.40    21.10    81.89    82.44    75.71 prim:   1365.88, red:    1365.88
Make subset: 0.00002
Make T-vectors: 0.07778
Make unit cell: 0.19078
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 41 obs out of 166 (total:166,skipped:0) (24.70%)
   UB - matrix:
       0.001193   -0.000053   -0.001178   (  0.000003    0.000113    0.000001 )
      -0.001290   -0.002089    0.000019   (  0.000001    0.000044    0.000001 )
      -0.003586    0.001383   -0.000263   (  0.000002    0.000061    0.000001 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.530(16) 10.46(3) 21.24(6)       
      82.6(3)    82.9(2)  75.5(2)  
      V = 1386(7) 
UB fit with 41 obs out of 166 (total:166,skipped:0) (24.70%)
   UB - matrix:
       0.001179   -0.000064   -0.001168   (  0.000006    0.000005    0.000003 )
      -0.001280   -0.002074    0.000009   (  0.000009    0.000007    0.000005 )
      -0.003589    0.001380   -0.000261   (  0.000008    0.000006    0.000004 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.530(16) 10.46(3) 21.24(6)       
      82.6(3)    82.9(2)  75.5(2)  
      V = 1386(7) 
UB fit with 42 obs out of 166 (total:166,skipped:0) (25.30%)
   UB - matrix:
       0.001177   -0.000069   -0.001166   (  0.000006    0.000004    0.000003 )
      -0.001278   -0.002070    0.000006   (  0.000009    0.000007    0.000005 )
      -0.003589    0.001380   -0.000260   (  0.000008    0.000006    0.000004 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.533(16) 10.47(3) 21.27(6)       
      82.8(3)    83.0(2)  75.4(2)  
      V = 1391(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 41 obs out of 166 (total:166,skipped:0) (24.70%)
   UB - matrix:
       0.001179   -0.000064   -0.001168   (  0.000006    0.000005    0.000003 )
      -0.001280   -0.002074    0.000009   (  0.000009    0.000007    0.000005 )
      -0.003589    0.001380   -0.000261   (  0.000008    0.000006    0.000004 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.530(16) 10.46(3) 21.24(6)       
      82.6(3)    82.9(2)  75.5(2)  
      V = 1386(7) 
   UB - matrix:
       0.001177   -0.000069   -0.001166   (  0.000006    0.000004    0.000003 )
      -0.001278   -0.002070    0.000006   (  0.000009    0.000007    0.000005 )
      -0.003589    0.001380   -0.000260   (  0.000008    0.000006    0.000004 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 166 (total:166,skipped:0) (25.30%)
    unit cell:
       6.533(16) 10.47(3) 21.27(6)       
      82.8(3)    83.0(2)  75.4(2)  
      V = 1391(6) 
   UB - matrix:
       0.001183   -0.000063   -0.001169   (  0.000006    0.000004    0.000003 )
      -0.001264   -0.002055   -0.000005   (  0.000008    0.000005    0.000004 )
      -0.003595    0.001380   -0.000255   (  0.000010    0.000006    0.000005 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 101 obs out of 220 (total:220,skipped:0) (45.91%)
    unit cell:
       6.541(16) 10.54(2) 21.22(6)       
      83.2(2)    83.0(2)  75.1(2)  
      V = 1397(6) 
   UB - matrix:
       0.001183   -0.000063   -0.001169   (  0.000006    0.000004    0.000003 )
      -0.001264   -0.002055   -0.000005   (  0.000008    0.000005    0.000004 )
      -0.003595    0.001380   -0.000255   (  0.000010    0.000006    0.000005 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 101 obs out of 220 (total:220,skipped:0) (45.91%)
    unit cell:
       6.541(16) 10.54(2) 21.22(6)       
      83.2(2)    83.0(2)  75.1(2)  
      V = 1397(6) 
   UB - matrix:
       0.001183   -0.000063   -0.001169   (  0.000006    0.000004    0.000003 )
      -0.001264   -0.002055   -0.000005   (  0.000008    0.000005    0.000004 )
      -0.003595    0.001380   -0.000255   (  0.000010    0.000006    0.000005 )
   M - matrix:
       0.000016   -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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 101 obs out of 220 (total:220,skipped:0) (45.91%)
    unit cell:
       6.541(16) 10.54(2) 21.22(6)       
      83.2(2)    83.0(2)  75.1(2)  
      V = 1397(6) 
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 14:55:14 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:14 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 794 peaks in the peak location table
794 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 14:55:15 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
171 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 1726750515!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 12(sub) 11(all), mC(29, 2)    3.25   11.82   17.32  90.64  92.91  89.40 pr:    332.47, r:     664.95
Peak table: 171(sub) 171(all)
Best cell:    12 indexed, Niggli mC(29, 2):     3.25    11.82    17.32    90.64    92.91    89.40 prim:    332.47, red:     664.95
UM TTTSOLUTION  1:   2 21(sub) 20(all), mC(10, 2)   38.53   24.94   65.17  89.22  92.78  90.30 pr:  31273.62, r:   62547.23
Peak table: 171(sub) 171(all)
Best cell:    21 indexed, Niggli mC(10, 2):    38.53    24.94    65.17    89.22    92.78    90.30 prim:  31273.62, red:   62547.23
UM TTTSOLUTION  1:   3 21(sub) 20(all), mC(10, 2)   38.53   24.94   65.17  89.22  92.78  90.30 pr:  31273.62, r:   62547.23
Peak table: 171(sub) 171(all)
Best cell:    21 indexed, Niggli mC(10, 2):    38.53    24.94    65.17    89.22    92.78    90.30 prim:  31273.62, red:   62547.23
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   4 19(sub) 16(all), aP(44, 0)   27.72   27.80   51.90  95.62 102.96  96.90 pr:  38372.23, r:   38372.23
UM TTTSOLUTION  2:   5 18(sub) 15(all), mC(27, 2)   25.88    2.94   28.33  89.35 126.09  89.11 pr:    871.35, r:    1742.69
Peak table: 171(sub) 171(all)
Best cell:    19 indexed, Niggli aP(44, 0):    27.72    27.80    51.90    95.62   102.96    96.90 prim:  38372.23, red:   38372.23
UM TTTSOLUTION  1:   6 19(sub) 16(all), aP(44, 0)   27.72   27.80   51.90  95.62 102.96  96.90 pr:  38372.23, r:   38372.23
UM TTTSOLUTION  2:   7 18(sub) 15(all), mC(27, 2)   25.88    2.94   28.33  89.35 126.09  89.11 pr:    871.35, r:    1742.69
Peak table: 171(sub) 171(all)
Best cell:    19 indexed, Niggli aP(44, 0):    27.72    27.80    51.90    95.62   102.96    96.90 prim:  38372.23, red:   38372.23
UM TTTSOLUTION  1:   8 19(sub) 16(all), aP(44, 0)   27.72   27.80   51.90  95.62 102.96  96.90 pr:  38372.23, r:   38372.23
UM TTTSOLUTION  2:   9 18(sub) 15(all), mC(27, 2)   25.88    2.94   28.33  89.35 126.09  89.11 pr:    871.35, r:    1742.69
Peak table: 171(sub) 171(all)
Best cell:    19 indexed, Niggli aP(44, 0):    27.72    27.80    51.90    95.62   102.96    96.90 prim:  38372.23, red:   38372.23
UM TTTSOLUTION  1:  10 22(sub) 20(all), aP(44, 0)   24.98   34.49   49.11 104.74  94.10  91.67 pr:  40757.57, r:   40757.57
UM TTTSOLUTION  2:  11 18(sub) 15(all), mC(27, 2)   25.88    2.94   28.33  89.35 126.09  89.11 pr:    871.35, r:    1742.69
Peak table: 171(sub) 171(all)
Best cell:    22 indexed, Niggli aP(44, 0):    24.98    34.49    49.11   104.74    94.10    91.67 prim:  40757.57, red:   40757.57
UM TTTSOLUTION  1:  12 22(sub) 20(all), aP(44, 0)   24.98   34.49   49.11 104.74  94.10  91.67 pr:  40757.57, r:   40757.57
Peak table: 171(sub) 171(all)
Best cell:    22 indexed, Niggli aP(44, 0):    24.98    34.49    49.11   104.74    94.10    91.67 prim:  40757.57, red:   40757.57
UM TTTSOLUTION  1:  13 22(sub) 20(all), aP(44, 0)   24.98   34.49   49.11 104.74  94.10  91.67 pr:  40757.57, r:   40757.57
Peak table: 171(sub) 171(all)
Best cell:    22 indexed, Niggli aP(44, 0):    24.98    34.49    49.11   104.74    94.10    91.67 prim:  40757.57, red:   40757.57
UM TTTSOLUTION  1:  14 22(sub) 20(all), aP(44, 0)   24.98   34.49   49.11 104.74  94.10  91.67 pr:  40757.57, r:   40757.57
Peak table: 171(sub) 171(all)
Best cell:    22 indexed, Niggli aP(44, 0):    24.98    34.49    49.11   104.74    94.10    91.67 prim:  40757.57, red:   40757.57
Make subset: 0.00001
Make T-vectors: 0.05701
Make unit cell: 0.13053
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 171 (total:171,skipped:0) (10.53%)
   UB - matrix:
      -0.000496   -0.000430    0.000251   (  0.000006    0.000004    0.000003 )
      -0.000051    0.000596    0.000414   (  0.000008    0.000005    0.000004 )
      -0.000877    0.000166   -0.000216   (  0.000010    0.000006    0.000005 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       24.80(6) 34.72(8) 49.17(11)       
      105.0(2)  94.1(2)  92.3(2)   
      V = 40714(160) 
UB fit with 18 obs out of 171 (total:171,skipped:0) (10.53%)
   UB - matrix:
      -0.000496   -0.000430    0.000251   (  0.000002    0.000003    0.000000 )
      -0.000052    0.000594    0.000414   (  0.000001    0.000002    0.000000 )
      -0.000886    0.000153   -0.000217   (  0.000002    0.000003    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       24.80(6) 34.72(8) 49.17(11)       
      105.0(2)  94.1(2)  92.3(2)   
      V = 40714(160) 
UB fit with 20 obs out of 171 (total:171,skipped:0) (11.70%)
   UB - matrix:
      -0.000496   -0.000431    0.000251   (  0.000002    0.000002    0.000000 )
      -0.000053    0.000594    0.000414   (  0.000001    0.000002    0.000000 )
      -0.000888    0.000150   -0.000217   (  0.000003    0.000004    0.000001 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       24.75(8) 34.80(8) 49.18(12)       
      105.1(2)  94.0(2)  92.5(2)   
      V = 40719(180) 
Primitive unit cell refinement
UB fit with 18 obs out of 171 (total:171,skipped:0) (10.53%)
   UB - matrix:
      -0.000496   -0.000430    0.000251   (  0.000002    0.000003    0.000000 )
      -0.000052    0.000594    0.000414   (  0.000001    0.000002    0.000000 )
      -0.000886    0.000153   -0.000217   (  0.000002    0.000003    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       24.80(6) 34.72(8) 49.17(11)       
      105.0(2)  94.1(2)  92.3(2)   
      V = 40714(160) 
   UB - matrix:
      -0.000496   -0.000431    0.000251   (  0.000002    0.000002    0.000000 )
      -0.000053    0.000594    0.000414   (  0.000001    0.000002    0.000000 )
      -0.000888    0.000150   -0.000217   (  0.000003    0.000004    0.000001 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 171 (total:171,skipped:0) (12.87%)
    unit cell:
       24.75(8) 34.80(8) 49.18(12)       
      105.1(2)  94.0(2)  92.5(2)   
      V = 40719(180) 
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 1726750515!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 78(sub) 102(all), mI(41, 2)    6.50    7.59   18.97  89.68  93.58  89.74 pr:    466.77, r:     933.53
UM TTTSOLUTION  2:   2 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  3:   3 82(sub) 105(all), aP(44, 0)   10.90   13.73   15.00 115.78  97.39 105.41 pr:   1870.46, r:    1870.46
UM TTTSOLUTION  4:   4 84(sub) 103(all), aP(44, 0)   14.97   15.06   28.03  99.67  93.90 102.87 pr:   6034.28, r:    6034.28
UM TTTSOLUTION  5:   5 86(sub) 107(all), aP(31, 0)    6.57   10.55   14.96  69.98  80.13  74.81 pr:    936.24, r:     936.24
UM TTTSOLUTION  6:   6 83(sub) 100(all), aP(44, 0)   10.88   16.52   17.40 112.76  93.58 100.10 pr:   2808.96, r:    2808.96
UM TTTSOLUTION  7:   7 84(sub) 99(all), aP(31, 0)   15.00   15.05   30.59  81.27  77.51  77.32 pr:   6539.08, r:    6539.08
Peak table: 225(sub) 225(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.50     7.59    18.97    89.68    93.58    89.74 prim:    466.77, red:     933.53
UM TTTSOLUTION  1:   8 78(sub) 102(all), mI(41, 2)    6.50    7.59   18.97  89.68  93.58  89.74 pr:    466.77, r:     933.53
UM TTTSOLUTION  2:   9 68(sub) 104(all), aP(31, 0)   15.04   15.10   29.07  82.72  77.67  60.17 pr:   5592.33, r:    5592.33
UM TTTSOLUTION  3:  10 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  11 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  5:  12 84(sub) 101(all), aP(31, 0)   15.12   18.78   33.89  87.17  83.25  78.16 pr:   9353.10, r:    9353.10
UM TTTSOLUTION  6:  13 70(sub) 100(all), mI(25, 2)    6.59   22.56   18.95  89.85  93.23  89.31 pr:   1405.64, r:    2811.28
UM TTTSOLUTION  7:  14 83(sub) 100(all), aP(44, 0)   10.88   16.52   17.40 112.76  93.58 100.10 pr:   2808.96, r:    2808.96
Peak table: 225(sub) 225(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.50     7.59    18.97    89.68    93.58    89.74 prim:    466.77, red:     933.53
UM TTTSOLUTION  1:  15 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  16 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  3:  17 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  4:  18 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  5:  19 78(sub) 101(all), aP(31, 0)   15.07   19.77   20.39  64.93  72.67  73.84 pr:   5172.89, r:    5172.89
UM TTTSOLUTION  6:  20 84(sub) 101(all), aP(31, 0)   15.12   18.78   33.89  87.17  83.25  78.16 pr:   9353.10, r:    9353.10
UM TTTSOLUTION  7:  21 70(sub) 100(all), mI(25, 2)    6.59   22.56   18.95  89.85  93.23  89.31 pr:   1405.64, r:    2811.28
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTTSOLUTION  1:  22 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  23 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  24 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  25 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  5:  26 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  6:  27 78(sub) 101(all), aP(31, 0)   15.07   19.77   20.39  64.93  72.67  73.84 pr:   5172.89, r:    5172.89
UM TTTSOLUTION  7:  28 84(sub) 101(all), aP(31, 0)   15.12   18.78   33.89  87.17  83.25  78.16 pr:   9353.10, r:    9353.10
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTTSOLUTION  1:  29 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  30 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  31 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  32 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  5:  33 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  6:  34 78(sub) 101(all), aP(31, 0)   15.07   19.77   20.39  64.93  72.67  73.84 pr:   5172.89, r:    5172.89
UM TTTSOLUTION  7:  35 84(sub) 101(all), aP(31, 0)   15.12   18.78   33.89  87.17  83.25  78.16 pr:   9353.10, r:    9353.10
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTTSOLUTION  1:  36 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  37 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  38 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  39 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  5:  40 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  6:  41 73(sub) 101(all), mC(39, 2)   19.69    7.52   19.57  89.87 105.90  89.91 pr:   1393.40, r:    2786.80
UM TTTSOLUTION  7:  42 78(sub) 101(all), aP(31, 0)   15.07   19.77   20.39  64.93  72.67  73.84 pr:   5172.89, r:    5172.89
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  44 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  45 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  46 72(sub) 104(all), mC(41, 2)   37.94   15.11    6.52  89.93  93.34  89.97 pr:   1865.80, r:    3731.60
UM TTTSOLUTION  5:  47 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  6:  48 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  7:  49 73(sub) 101(all), mC(39, 2)   19.69    7.52   19.57  89.87 105.90  89.91 pr:   1393.40, r:    2786.80
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTTSOLUTION  1:  50 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  51 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  52 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  53 72(sub) 104(all), mC(41, 2)   37.94   15.11    6.52  89.93  93.34  89.97 pr:   1865.80, r:    3731.60
UM TTTSOLUTION  5:  54 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  6:  55 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  7:  56 73(sub) 101(all), mC(39, 2)   19.69    7.52   19.57  89.87 105.90  89.91 pr:   1393.40, r:    2786.80
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  58 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  59 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  60 72(sub) 104(all), mC(41, 2)   37.94   15.11    6.52  89.93  93.34  89.97 pr:   1865.80, r:    3731.60
UM TTTSOLUTION  5:  61 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  6:  62 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  7:  63 73(sub) 101(all), mC(39, 2)   19.69    7.52   19.57  89.87 105.90  89.91 pr:   1393.40, r:    2786.80
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTTSOLUTION  1:  64 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  65 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  66 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  67 72(sub) 104(all), mC(41, 2)   37.94   15.11    6.52  89.93  93.34  89.97 pr:   1865.80, r:    3731.60
UM TTTSOLUTION  5:  68 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  6:  69 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  7:  70 73(sub) 101(all), mC(39, 2)   19.69    7.52   19.57  89.87 105.90  89.91 pr:   1393.40, r:    2786.80
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  72 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  73 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  4:  74 72(sub) 104(all), mC(41, 2)   37.94   15.11    6.52  89.93  93.34  89.97 pr:   1865.80, r:    3731.60
UM TTTSOLUTION  5:  75 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  6:  76 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
UM TTTSOLUTION  7:  77 73(sub) 101(all), mC(39, 2)   19.69    7.52   19.57  89.87 105.90  89.91 pr:   1393.40, r:    2786.80
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
UM TTTSOLUTION  1:  78 86(sub) 102(all), mI(41, 2)    6.56    7.55   18.95  90.13  93.28  89.53 pr:    468.53, r:     937.06
UM TTTSOLUTION  2:  79 74(sub) 106(all), aP(44, 0)    6.59   14.98   28.69  97.45  93.22  90.86 pr:   2804.41, r:    2804.41
UM TTTSOLUTION  3:  80 71(sub) 106(all), aP(44, 0)   13.07   15.03   24.19  90.97  92.88 100.84 pr:   4658.80, r:    4658.80
UM TTTSOLUTION  4:  81 85(sub) 106(all), aP(31, 0)   10.55   14.99   15.26  81.23  77.03  87.75 pr:   2323.54, r:    2323.54
UM TTTSOLUTION  5:  82 72(sub) 104(all), mC(41, 2)   37.94   15.11    6.52  89.93  93.34  89.97 pr:   1865.80, r:    3731.60
UM TTTSOLUTION  6:  83 86(sub) 102(all), mC(39, 2)   19.68    7.58   13.04  89.97 105.96  89.96 pr:    935.14, r:    1870.28
UM TTTSOLUTION  7:  84 82(sub) 102(all), aP(31, 0)    6.58   21.20   24.25  77.91  87.96  83.44 pr:   3284.23, r:    3284.23
Peak table: 225(sub) 225(all)
Best cell:    86 indexed, Niggli mI(41, 2):     6.56     7.55    18.95    90.13    93.28    89.53 prim:    468.53, red:     937.06
Make subset: 0.00002
Make T-vectors: 0.02318
Make unit cell: 0.22376
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 102 obs out of 225 (total:225,skipped:0) (45.33%)
   UB - matrix:
       0.001180   -0.002263    0.001232   (  0.000002    0.000002    0.000000 )
      -0.001255    0.002031    0.002059   (  0.000001    0.000002    0.000000 )
      -0.003592   -0.001892   -0.001132   (  0.000003    0.000004    0.000001 )
   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:
        6.545(13)   7.537(19) 10.54(2)       
      111.0(2)    104.74(18)  90.3(2)  
      V = 467(2) 
UB fit with 102 obs out of 225 (total:225,skipped:0) (45.33%)
   UB - matrix:
       0.001180   -0.002269    0.001232   (  0.000006    0.000010    0.000002 )
      -0.001260    0.002042    0.002061   (  0.000005    0.000009    0.000001 )
      -0.003595   -0.001885   -0.001126   (  0.000008    0.000014    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:
        6.545(13)   7.537(19) 10.54(2)       
      111.0(2)    104.74(18)  90.3(2)  
      V = 467(2) 
UB fit with 102 obs out of 225 (total:225,skipped:0) (45.33%)
   UB - matrix:
       0.001180   -0.002269    0.001232   (  0.000006    0.000010    0.000002 )
      -0.001260    0.002042    0.002061   (  0.000005    0.000009    0.000001 )
      -0.003595   -0.001885   -0.001126   (  0.000008    0.000014    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:
        6.545(13)   7.537(19) 10.54(2)       
      111.0(2)    104.74(18)  90.3(2)  
      V = 467(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 102 obs out of 225 (total:225,skipped:0) (45.33%)
   UB - matrix:
       0.001180   -0.002269    0.001232   (  0.000006    0.000010    0.000002 )
      -0.001260    0.002042    0.002061   (  0.000005    0.000009    0.000001 )
      -0.003595   -0.001885   -0.001126   (  0.000008    0.000014    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:
        6.545(13)   7.537(19) 10.54(2)       
      111.0(2)    104.74(18)  90.3(2)  
      V = 467(2) 
   No constraint
   UB - matrix:
      -0.000564    0.002885    0.000616   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001011    0.001031   (  0.000005    0.000008    0.000001 )
       0.003032    0.001322   -0.000563   (  0.000008    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:
      -0.000564    0.002885    0.000616   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001011    0.001031   (  0.000005    0.000008    0.000001 )
       0.003032    0.001322   -0.000563   (  0.000008    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 102 obs out of 225 (total:225,skipped:0) (45.33%)
    unit cell:
       6.545(14)  7.537(19) 18.96(3)       
      89.87(17)  93.46(16)  90.3(2)  
      V = 934(3) 
    unit cell:
       6.565(11)  7.49(5) 19.025(14)       
      90.0       93.35(8) 90.0       
      V = 934(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 14:55:15 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 14:55:15 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 823 peaks in the peak location table
823 peak locations are merged to 229 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 229 unindexed peaks to the CrysAlis peak table (229 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:15 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
175 peak differences on 121 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750515!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTTSOLUTION  1:   2 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTTSOLUTION  1:   3 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTTSOLUTION  1:   4 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
UM TTTSOLUTION  2:   5 11(sub) 10(all), mI(37, 2)   23.31    2.80  102.45  89.06  95.89  89.99 pr:   3323.31, r:    6646.61
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
UM TTTSOLUTION  2:   7 11(sub) 10(all), mI(37, 2)   23.31    2.80  102.45  89.06  95.89  89.99 pr:   3323.31, r:    6646.61
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTTSOLUTION  1:   8 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
UM TTTSOLUTION  2:   9 11(sub) 10(all), mI(37, 2)   23.31    2.80  102.45  89.06  95.89  89.99 pr:   3323.31, r:    6646.61
UM TTTSOLUTION  3:  10 8(sub) 10(all), aP(31, 0)   13.81   17.16   47.65  82.92  89.96  74.41 pr:  10789.16, r:   10789.16
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
UM TTTSOLUTION  2:  12 11(sub) 10(all), mI(37, 2)   23.31    2.80  102.45  89.06  95.89  89.99 pr:   3323.31, r:    6646.61
UM TTTSOLUTION  3:  13 8(sub) 10(all), aP(31, 0)   13.81   17.16   47.65  82.92  89.96  74.41 pr:  10789.16, r:   10789.16
Peak table: 175(sub) 175(all)
Best cell:    11 indexed, Niggli mC(37, 2):   131.58     2.50    33.54    90.01    96.45    89.54 prim:   5478.38, red:   10956.76
UM TTTSOLUTION  1:  14 14(sub) 16(all), mI(37, 2)   20.32    2.84   79.17  89.50  91.47  89.89 pr:   2281.45, r:    4562.90
UM TTTSOLUTION  2:  15 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
UM TTTSOLUTION  3:  16 15(sub) 14(all), aP(31, 0)   20.34   22.78   24.87  87.57  86.91  73.97 pr:  11055.47, r:   11055.47
UM TTTSOLUTION  4:  17 11(sub) 10(all), mI(37, 2)   23.31    2.80  102.45  89.06  95.89  89.99 pr:   3323.31, r:    6646.61
Peak table: 175(sub) 175(all)
Best cell:    14 indexed, Niggli mI(37, 2):    20.32     2.84    79.17    89.50    91.47    89.89 prim:   2281.45, red:    4562.90
UM TTTSOLUTION  1:  18 14(sub) 16(all), mI(37, 2)   20.32    2.84   79.17  89.50  91.47  89.89 pr:   2281.45, r:    4562.90
UM TTTSOLUTION  2:  19 11(sub) 14(all), mC(37, 2)  131.58    2.50   33.54  90.01  96.45  89.54 pr:   5478.38, r:   10956.76
UM TTTSOLUTION  3:  20 15(sub) 14(all), aP(31, 0)   20.34   22.78   24.87  87.57  86.91  73.97 pr:  11055.47, r:   11055.47
UM TTTSOLUTION  4:  21 11(sub) 10(all), mI(37, 2)   23.31    2.80  102.45  89.06  95.89  89.99 pr:   3323.31, r:    6646.61
Peak table: 175(sub) 175(all)
Best cell:    14 indexed, Niggli mI(37, 2):    20.32     2.84    79.17    89.50    91.47    89.89 prim:   2281.45, red:    4562.90
UM TTTSOLUTION  1:  22 14(sub) 16(all), mI(37, 2)   20.32    2.84   79.17  89.50  91.47  89.89 pr:   2281.45, r:    4562.90
UM TTTSOLUTION  2:  23 18(sub) 16(all), aP(44, 0)   37.50   48.51   50.29  94.44  90.62 100.68 pr:  89599.22, r:   89599.22
UM TTTSOLUTION  3:  24 15(sub) 14(all), aP(31, 0)   20.34   22.78   24.87  87.57  86.91  73.97 pr:  11055.47, r:   11055.47
Peak table: 175(sub) 175(all)
Best cell:    14 indexed, Niggli mI(37, 2):    20.32     2.84    79.17    89.50    91.47    89.89 prim:   2281.45, red:    4562.90
UM TTTSOLUTION  1:  25 14(sub) 16(all), mI(37, 2)   20.32    2.84   79.17  89.50  91.47  89.89 pr:   2281.45, r:    4562.90
UM TTTSOLUTION  2:  26 18(sub) 16(all), aP(44, 0)   37.50   48.51   50.29  94.44  90.62 100.68 pr:  89599.22, r:   89599.22
UM TTTSOLUTION  3:  27 15(sub) 14(all), aP(31, 0)   20.34   22.78   24.87  87.57  86.91  73.97 pr:  11055.47, r:   11055.47
Peak table: 175(sub) 175(all)
Best cell:    14 indexed, Niggli mI(37, 2):    20.32     2.84    79.17    89.50    91.47    89.89 prim:   2281.45, red:    4562.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 14(sub) 16(all), mI(37, 2)   20.32    2.84   79.17  89.50  91.47  89.89 pr:   2281.45, r:    4562.90
UM TTTSOLUTION  2:  29 18(sub) 16(all), aP(44, 0)   37.50   48.51   50.29  94.44  90.62 100.68 pr:  89599.22, r:   89599.22
UM TTTSOLUTION  3:  30 15(sub) 14(all), aP(31, 0)   20.34   22.78   24.87  87.57  86.91  73.97 pr:  11055.47, r:   11055.47
Peak table: 175(sub) 175(all)
Best cell:    14 indexed, Niggli mI(37, 2):    20.32     2.84    79.17    89.50    91.47    89.89 prim:   2281.45, red:    4562.90
UM TTTSOLUTION  1:  31 14(sub) 16(all), mI(37, 2)   20.32    2.84   79.17  89.50  91.47  89.89 pr:   2281.45, r:    4562.90
UM TTTSOLUTION  2:  32 18(sub) 16(all), aP(44, 0)   37.50   48.51   50.29  94.44  90.62 100.68 pr:  89599.22, r:   89599.22
UM TTTSOLUTION  3:  33 15(sub) 14(all), aP(31, 0)   20.34   22.78   24.87  87.57  86.91  73.97 pr:  11055.47, r:   11055.47
Peak table: 175(sub) 175(all)
Best cell:    14 indexed, Niggli mI(37, 2):    20.32     2.84    79.17    89.50    91.47    89.89 prim:   2281.45, red:    4562.90
Make subset: 0.00001
Make T-vectors: 0.02383
Make unit cell: 0.12141
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 175 (total:175,skipped:0) (5.14%)
   UB - matrix:
       0.008179   -0.000223    0.000197   (  0.000006    0.000010    0.000001 )
      -0.003381   -0.000518    0.000449   (  0.000005    0.000008    0.000001 )
      -0.000146   -0.001135   -0.000403   (  0.000008    0.000014    0.000001 )
   M - matrix:
       0.000080    0.000000    0.000000   (  0.000006    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 )
    unit cell:
        2.81(9) 20.27(12) 40.6(4)       
      103.0(6)  91(1)     91(1)   
      V = 2250(80) 
UB fit with 9 obs out of 175 (total:175,skipped:0) (5.14%)
   UB - matrix:
       0.008253   -0.000210    0.000200   (  0.000352    0.000018    0.000006 )
      -0.003441   -0.000526    0.000447   (  0.000105    0.000005    0.000002 )
      -0.000151   -0.001138   -0.000404   (  0.000045    0.000002    0.000001 )
   M - matrix:
       0.000080    0.000000    0.000000   (  0.000006    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 )
    unit cell:
        2.81(9) 20.27(12) 40.6(4)       
      103.0(6)  91(1)     91(1)   
      V = 2250(80) 
UB fit with 9 obs out of 175 (total:175,skipped:0) (5.14%)
   UB - matrix:
       0.008253   -0.000210    0.000200   (  0.000352    0.000018    0.000006 )
      -0.003441   -0.000526    0.000447   (  0.000105    0.000005    0.000002 )
      -0.000151   -0.001138   -0.000404   (  0.000045    0.000002    0.000001 )
   M - matrix:
       0.000080    0.000000    0.000000   (  0.000006    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 )
    unit cell:
        2.81(9) 20.27(12) 40.6(4)       
      103.0(6)  91(1)     91(1)   
      V = 2250(80) 
Primitive unit cell refinement
UB fit with 9 obs out of 175 (total:175,skipped:0) (5.14%)
   UB - matrix:
       0.008253   -0.000210    0.000200   (  0.000352    0.000018    0.000006 )
      -0.003441   -0.000526    0.000447   (  0.000105    0.000005    0.000002 )
      -0.000151   -0.001138   -0.000404   (  0.000045    0.000002    0.000001 )
   M - matrix:
       0.000080    0.000000    0.000000   (  0.000006    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 )
    unit cell:
        2.81(9) 20.27(12) 40.6(4)       
      103.0(6)  91(1)     91(1)   
      V = 2250(80) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000075    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    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 )
UB fit with 15 obs out of 175 (total:175,skipped:0) (8.57%)
    unit cell:
      20.27(13)  2.90(10) 79.1(7)       
      90(1)     91.6(6)   89(1)   
      V = 4640(180) 
    unit cell:
      11.20(5) 12.8(2) 32.47(7)       
      90.0     93.3(2) 90.0     
      V = 4640(80) 
   No constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000075    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000076    0.000000   (  0.000000    0.000140    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 229 (total:229,skipped:0) (11.35%)
    unit cell:
      20.27(13)  2.90(10) 79.1(7)       
      90(1)     91.6(6)   89(1)   
      V = 4640(180) 
    unit cell:
      20.3(6)  3(3)     79.2(8)       
      90.2(5) 91.52(12) 89.7(7) 
      V = 4640(4000) 
   No constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000075    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000076    0.000000   (  0.000000    0.000140    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 229 (total:229,skipped:0) (11.35%)
    unit cell:
      20.27(13)  2.90(10) 79.1(7)       
      90(1)     91.6(6)   89(1)   
      V = 4640(180) 
    unit cell:
      20.3(6)  3(3)     79.2(8)       
      90.2(5) 91.52(12) 89.7(7) 
      V = 4640(4000) 
   No constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000075    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000076    0.000000   (  0.000000    0.000140    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 229 (total:229,skipped:0) (11.35%)
    unit cell:
      20.27(13)  2.90(10) 79.1(7)       
      90(1)     91.6(6)   89(1)   
      V = 4640(180) 
    unit cell:
      20.3(6)  3(3)     79.2(8)       
      90.2(5) 91.52(12) 89.7(7) 
      V = 4640(4000) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 9.6%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 13.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.6%
FINDCENTERHKLSHIFT INFO: indexation on full set 9.6%; starting indexation 9.6%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   No constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000075    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000076    0.000000   (  0.000000    0.000140    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 229 (total:229,skipped:0) (11.35%)
    unit cell:
      20.27(13)  2.90(10) 79.1(7)       
      90(1)     91.6(6)   89(1)   
      V = 4640(180) 
    unit cell:
      20.3(6)  3(3)     79.2(8)       
      90.2(5) 91.52(12) 89.7(7) 
      V = 4640(4000) 
   No constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000075    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310    0.007904    0.000103   (  0.000021    0.000363    0.000003 )
       0.000750   -0.003562    0.000223   (  0.000008    0.000133    0.000001 )
       0.000937    0.000025   -0.000201   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000076    0.000000   (  0.000000    0.000140    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 229 (total:229,skipped:0) (11.35%)
    unit cell:
      20.27(13)  2.90(10) 79.1(7)       
      90(1)     91.6(6)   89(1)   
      V = 4640(180) 
    unit cell:
      20.3(6)  3(3)     79.2(8)       
      90.2(5) 91.52(12) 89.7(7) 
      V = 4640(4000) 
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: PEAK HUNTING (Thu Sep 19 14:55:16 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 861 peaks in the peak location table
861 peak locations are merged to 239 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 239 unindexed peaks to the CrysAlis peak table (239 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:16 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726750516!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results 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)!
UM TTTSOLUTION  1:   1 17(sub) 17(all), aP(44, 0)   14.01   29.42   31.41 104.52  92.85  98.54 pr:  12344.49, r:   12344.49
UM TTTSOLUTION  2:   2 12(sub) 13(all), mP(35, 1)   25.03    3.59   29.55  90.49  97.18  89.88 pr:   2634.48, r:    2634.48
Peak table: 184(sub) 184(all)
Best cell:    17 indexed, Niggli aP(44, 0):    14.01    29.42    31.41   104.52    92.85    98.54 prim:  12344.49, red:   12344.49
UM TTTSOLUTION  1:   3 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTTSOLUTION  1:   4 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTTSOLUTION  1:   5 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTTSOLUTION  1:   6 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTTSOLUTION  1:   8 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTTSOLUTION  1:  10 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
UM TTTSOLUTION  1:  12 31(sub) 25(all), aP(31, 0)   10.28   13.45   17.21  73.81  77.18  69.80 pr:   2122.17, r:    2122.17
Peak table: 184(sub) 184(all)
Best cell:    31 indexed, Niggli aP(31, 0):    10.28    13.45    17.21    73.81    77.18    69.80 prim:   2122.17, red:    2122.17
Make subset: 0.00001
Make T-vectors: 0.02912
Make unit cell: 0.07727
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 184 (total:184,skipped:0) (14.13%)
   UB - matrix:
      -0.001463   -0.000484    0.001340   (  0.000021    0.000363    0.000003 )
       0.002168   -0.000866    0.000681   (  0.000008    0.000133    0.000001 )
      -0.000254    0.001781    0.000307   (  0.000003    0.000048    0.000000 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.58(7) 13.41(5) 17.29(9)       
      73.6(4)  78.0(5)  70.6(5)  
      V = 2202(20) 
UB fit with 26 obs out of 184 (total:184,skipped:0) (14.13%)
   UB - matrix:
      -0.001414   -0.000483    0.001327   (  0.000020    0.000003    0.000005 )
       0.002095   -0.000863    0.000694   (  0.000019    0.000003    0.000005 )
      -0.000215    0.001784    0.000291   (  0.000022    0.000003    0.000006 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.58(7) 13.41(5) 17.29(9)       
      73.6(4)  78.0(5)  70.6(5)  
      V = 2202(20) 
UB fit with 25 obs out of 184 (total:184,skipped:0) (13.59%)
   UB - matrix:
      -0.001388   -0.000485    0.001321   (  0.000018    0.000003    0.000005 )
       0.002086   -0.000861    0.000697   (  0.000014    0.000002    0.000004 )
      -0.000245    0.001788    0.000294   (  0.000013    0.000002    0.000004 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.69(5) 13.43(3) 17.30(8)       
      73.7(3)  78.3(4)  70.0(3)  
      V = 2225(16) 
Primitive unit cell refinement
UB fit with 26 obs out of 184 (total:184,skipped:0) (14.13%)
   UB - matrix:
      -0.001414   -0.000483    0.001327   (  0.000020    0.000003    0.000005 )
       0.002095   -0.000863    0.000694   (  0.000019    0.000003    0.000005 )
      -0.000215    0.001784    0.000291   (  0.000022    0.000003    0.000006 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.58(7) 13.41(5) 17.29(9)       
      73.6(4)  78.0(5)  70.6(5)  
      V = 2202(20) 
   UB - matrix:
      -0.001388   -0.000485    0.001321   (  0.000018    0.000003    0.000005 )
       0.002086   -0.000861    0.000697   (  0.000014    0.000002    0.000004 )
      -0.000245    0.001788    0.000294   (  0.000013    0.000002    0.000004 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 184 (total:184,skipped:0) (14.13%)
    unit cell:
      10.69(5) 13.43(3) 17.30(8)       
      73.7(3)  78.3(4)  70.0(3)  
      V = 2225(16) 
   UB - matrix:
      -0.001609   -0.000561    0.001441   (  0.000082    0.000016    0.000040 )
       0.002289   -0.000823    0.000593   (  0.000111    0.000022    0.000054 )
      -0.000213    0.001804    0.000274   (  0.000092    0.000018    0.000044 )
   M - matrix:
       0.000008   -0.000001   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 35 obs out of 239 (total:239,skipped:0) (14.64%)
    unit cell:
       9.7(4) 13.2(3) 17.2(5)       
      71(2)   72(3)   72(3)   
      V = 1928(100) 
   UB - matrix:
      -0.001620   -0.000561    0.001446   (  0.000021    0.000004    0.000009 )
       0.002288   -0.000825    0.000597   (  0.000027    0.000005    0.000011 )
      -0.000187    0.001794    0.000266   (  0.000023    0.000004    0.000010 )
   M - matrix:
       0.000008   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 239 (total:239,skipped:0) (14.23%)
    unit cell:
       9.64(8) 13.27(6) 17.18(11)       
      71.2(5)  72.2(7)  72.3(6)   
      V = 1927(20) 
   UB - matrix:
      -0.001620   -0.000561    0.001446   (  0.000022    0.000004    0.000009 )
       0.002282   -0.000825    0.000596   (  0.000022    0.000004    0.000009 )
      -0.000182    0.001795    0.000267   (  0.000019    0.000003    0.000008 )
   M - matrix:
       0.000008   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 239 (total:239,skipped:0) (14.23%)
    unit cell:
       9.65(7) 13.25(5) 17.18(10)       
      71.2(4)  72.2(6)  72.4(5)   
      V = 1929(20) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 15.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 10.9%
FINDCENTERHKLSHIFT INFO: indexation on full set 15.5%; starting indexation 15.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
      -0.001620   -0.000561    0.001446   (  0.000022    0.000004    0.000009 )
       0.002282   -0.000825    0.000596   (  0.000022    0.000004    0.000009 )
      -0.000182    0.001795    0.000267   (  0.000019    0.000003    0.000008 )
   M - matrix:
       0.000008   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 239 (total:239,skipped:0) (14.23%)
    unit cell:
       9.65(7) 13.25(5) 17.18(10)       
      71.2(4)  72.2(6)  72.4(5)   
      V = 1929(20) 
   UB - matrix:
      -0.001620   -0.000561    0.001446   (  0.000022    0.000004    0.000009 )
       0.002282   -0.000825    0.000596   (  0.000022    0.000004    0.000009 )
      -0.000182    0.001795    0.000267   (  0.000019    0.000003    0.000008 )
   M - matrix:
       0.000008   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 239 (total:239,skipped:0) (14.23%)
    unit cell:
       9.65(7) 13.25(5) 17.18(10)       
      71.2(4)  72.2(6)  72.4(5)   
      V = 1929(20) 
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: MODEL REFINEMENT (Thu Sep 19 14:55:17 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:55:17 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
184 peak differences on 124 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750517!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 13(sub) 12(all), mC(37, 2)  119.39    2.85   32.48  89.88  93.04  89.57 pr:   5526.13, r:   11052.25
UM TTTSOLUTION  2:   2 13(sub) 12(all), mI(37, 2)   34.00    3.23  131.57  89.29  94.50  90.04 pr:   7196.01, r:   14392.02
UM TTTSOLUTION  3:   3 12(sub) 10(all), mC(37, 2)  126.21    2.98   32.82  89.83  95.58  89.83 pr:   6146.90, r:   12293.81
Peak table: 184(sub) 184(all)
Best cell:    13 indexed, Niggli mC(37, 2):   119.39     2.85    32.48    89.88    93.04    89.57 prim:   5526.13, red:   11052.25
UM TTTSOLUTION  1:   4 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  2:   5 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  3:   6 13(sub) 12(all), mC(37, 2)  119.39    2.85   32.48  89.88  93.04  89.57 pr:   5526.13, r:   11052.25
UM TTTSOLUTION  4:   7 13(sub) 12(all), mI(37, 2)   34.00    3.23  131.57  89.29  94.50  90.04 pr:   7196.01, r:   14392.02
Peak table: 184(sub) 184(all)
Best cell:    18 indexed, Niggli aP(44, 0):    58.39    86.44    92.26    94.71    90.07   104.20 prim: 449805.58, red:  449805.58
UM TTTSOLUTION  1:   8 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:   9 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  10 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  11 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  12 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  13 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
UM TTTSOLUTION  7:  14 18(sub) 15(all), aP(31, 0)   27.48   99.87  107.61  71.35  83.94  84.31 pr: 277568.80, r:  277568.80
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTTSOLUTION  1:  15 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  16 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  17 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  18 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  19 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  20 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
UM TTTSOLUTION  7:  21 18(sub) 15(all), aP(31, 0)   27.48   99.87  107.61  71.35  83.94  84.31 pr: 277568.80, r:  277568.80
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTTSOLUTION  1:  22 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  23 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  24 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  25 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  26 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  27 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
UM TTTSOLUTION  7:  28 18(sub) 15(all), aP(31, 0)   27.48   99.87  107.61  71.35  83.94  84.31 pr: 277568.80, r:  277568.80
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTTSOLUTION  1:  29 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  30 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  31 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  32 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  33 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  34 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
UM TTTSOLUTION  7:  35 18(sub) 15(all), aP(31, 0)   27.48   99.87  107.61  71.35  83.94  84.31 pr: 277568.80, r:  277568.80
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  37 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  38 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  39 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  40 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  41 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
UM TTTSOLUTION  7:  42 18(sub) 15(all), aP(31, 0)   27.48   99.87  107.61  71.35  83.94  84.31 pr: 277568.80, r:  277568.80
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTTSOLUTION  1:  43 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  44 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  45 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  46 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  47 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  48 20(sub) 16(all), aP(44, 0)   22.10   35.08   50.39  98.14  93.31 106.04 pr:  36983.52, r:   36983.52
UM TTTSOLUTION  7:  49 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  51 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  52 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  53 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  54 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  55 20(sub) 16(all), aP(44, 0)   22.10   35.08   50.39  98.14  93.31 106.04 pr:  36983.52, r:   36983.52
UM TTTSOLUTION  7:  56 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTTSOLUTION  1:  57 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  58 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  59 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  4:  60 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  5:  61 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  6:  62 20(sub) 16(all), aP(44, 0)   22.10   35.08   50.39  98.14  93.31 106.04 pr:  36983.52, r:   36983.52
UM TTTSOLUTION  7:  63 19(sub) 16(all), aP(44, 0)   67.09   84.58  110.69 101.43 103.30 106.00 pr: 564229.71, r:  564229.71
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  65 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  66 16(sub) 17(all), aP(44, 0)    2.56    6.02   15.01  99.33  90.58  91.79 pr:    228.32, r:     228.32
UM TTTSOLUTION  4:  67 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  5:  68 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  6:  69 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  7:  70 20(sub) 16(all), aP(44, 0)   22.10   35.08   50.39  98.14  93.31 106.04 pr:  36983.52, r:   36983.52
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
UM TTTSOLUTION  1:  71 16(sub) 21(all), aP(31, 0)   27.47   57.81   69.54  75.97  84.97  77.60 pr: 104563.33, r:  104563.33
UM TTTSOLUTION  2:  72 18(sub) 18(all), aP(44, 0)   58.39   86.44   92.26  94.71  90.07 104.20 pr: 449805.58, r:  449805.58
UM TTTSOLUTION  3:  73 16(sub) 17(all), aP(44, 0)    2.56    6.02   15.01  99.33  90.58  91.79 pr:    228.32, r:     228.32
UM TTTSOLUTION  4:  74 15(sub) 17(all), aP(44, 0)    3.14   14.00   19.37  95.90  91.29  94.95 pr:    843.40, r:     843.40
UM TTTSOLUTION  5:  75 18(sub) 17(all), aP(31, 0)   62.02   73.05  115.60  82.33  75.69  85.84 pr: 502508.59, r:  502508.59
UM TTTSOLUTION  6:  76 18(sub) 17(all), aP(31, 0)   70.63   92.32  106.77  76.46  78.37  75.04 pr: 646527.33, r:  646527.33
UM TTTSOLUTION  7:  77 20(sub) 16(all), aP(44, 0)   22.10   35.08   50.39  98.14  93.31 106.04 pr:  36983.52, r:   36983.52
Peak table: 184(sub) 184(all)
Best cell:    16 indexed, Niggli aP(31, 0):    27.47    57.81    69.54    75.97    84.97    77.60 prim: 104563.33, red:  104563.33
Make subset: 0.00001
Make T-vectors: 0.02441
Make unit cell: 0.18107
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 184 (total:184,skipped:0) (10.33%)
   UB - matrix:
       0.000159   -0.000171   -0.000304   (  0.000022    0.000004    0.000009 )
       0.000890    0.000049   -0.000019   (  0.000022    0.000004    0.000009 )
       0.000244   -0.000421    0.000214   (  0.000019    0.000003    0.000008 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.51(5)  57.80(9) 69.55(9)        
      76.03(13) 84.9(2)  77.55(17) 
      V = 104728(200) 
UB fit with 19 obs out of 184 (total:184,skipped:0) (10.33%)
   UB - matrix:
       0.000158   -0.000171   -0.000304   (  0.000001    0.000000    0.000000 )
       0.000889    0.000049   -0.000019   (  0.000002    0.000001    0.000001 )
       0.000243   -0.000421    0.000213   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.51(5)  57.80(9) 69.55(9)        
      76.03(13) 84.9(2)  77.55(17) 
      V = 104728(200) 
UB fit with 21 obs out of 184 (total:184,skipped:0) (11.41%)
   UB - matrix:
       0.000158   -0.000171   -0.000304   (  0.000000    0.000000    0.000000 )
       0.000888    0.000048   -0.000021   (  0.000001    0.000001    0.000001 )
       0.000242   -0.000422    0.000212   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.58(5)  57.74(8)  69.72(7)        
      76.03(11) 84.60(16) 77.38(15) 
      V = 105021(200) 
Primitive unit cell refinement
UB fit with 19 obs out of 184 (total:184,skipped:0) (10.33%)
   UB - matrix:
       0.000158   -0.000171   -0.000304   (  0.000001    0.000000    0.000000 )
       0.000889    0.000049   -0.000019   (  0.000002    0.000001    0.000001 )
       0.000243   -0.000421    0.000213   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.51(5)  57.80(9) 69.55(9)        
      76.03(13) 84.9(2)  77.55(17) 
      V = 104728(200) 
   UB - matrix:
       0.000158   -0.000171   -0.000304   (  0.000000    0.000000    0.000000 )
       0.000888    0.000048   -0.000021   (  0.000001    0.000001    0.000001 )
       0.000242   -0.000422    0.000212   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 184 (total:184,skipped:0) (11.41%)
    unit cell:
      27.58(5)  57.74(8)  69.72(7)        
      76.03(11) 84.60(16) 77.38(15) 
      V = 105021(200) 
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 1726750517!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:   2 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  3:   3 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  4:   4 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
UM TTTSOLUTION  5:   5 72(sub) 112(all), aP(44, 0)   14.62   17.31   34.90  99.40 101.68  98.08 pr:   8397.60, r:    8397.60
UM TTTSOLUTION  6:   6 87(sub) 111(all), mC(14, 2)   13.02   15.14   18.97  89.35  93.58  89.85 pr:   1867.04, r:    3734.08
UM TTTSOLUTION  7:   7 92(sub) 111(all), aP(31, 0)    6.53   10.55   21.35  83.89  82.66  75.35 pr:   1406.21, r:    1406.21
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTTSOLUTION  1:   8 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:   9 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  3:  10 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  4:  11 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
UM TTTSOLUTION  5:  12 72(sub) 112(all), aP(44, 0)   14.62   17.31   34.90  99.40 101.68  98.08 pr:   8397.60, r:    8397.60
UM TTTSOLUTION  6:  13 87(sub) 111(all), mC(14, 2)   13.02   15.14   18.97  89.35  93.58  89.85 pr:   1867.04, r:    3734.08
UM TTTSOLUTION  7:  14 92(sub) 111(all), aP(31, 0)    6.53   10.55   21.35  83.89  82.66  75.35 pr:   1406.21, r:    1406.21
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTTSOLUTION  1:  15 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  16 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  3:  17 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  4:  18 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
UM TTTSOLUTION  5:  19 78(sub) 112(all), aP(44, 0)   15.04   16.40   20.42  98.56 109.09  96.46 pr:   4633.55, r:    4633.55
UM TTTSOLUTION  6:  20 72(sub) 112(all), aP(44, 0)   14.62   17.31   34.90  99.40 101.68  98.08 pr:   8397.60, r:    8397.60
UM TTTSOLUTION  7:  21 87(sub) 111(all), mC(14, 2)   13.02   15.14   18.97  89.35  93.58  89.85 pr:   1867.04, r:    3734.08
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTTSOLUTION  1:  22 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  23 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  3:  24 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  4:  25 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  5:  26 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  6:  27 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
UM TTTSOLUTION  7:  28 78(sub) 112(all), aP(44, 0)   15.04   16.40   20.42  98.56 109.09  96.46 pr:   4633.55, r:    4633.55
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  30 79(sub) 113(all), mC(41, 2)   37.90   15.06    6.54  89.81  93.53  90.00 pr:   1863.80, r:    3727.60
UM TTTSOLUTION  3:  31 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  4:  32 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  5:  33 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  6:  34 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  7:  35 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTTSOLUTION  1:  36 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  37 79(sub) 113(all), mC(41, 2)   37.90   15.06    6.54  89.81  93.53  90.00 pr:   1863.80, r:    3727.60
UM TTTSOLUTION  3:  38 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  4:  39 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  5:  40 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  6:  41 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  7:  42 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  44 79(sub) 113(all), mC(41, 2)   37.90   15.06    6.54  89.81  93.53  90.00 pr:   1863.80, r:    3727.60
UM TTTSOLUTION  3:  45 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  4:  46 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  5:  47 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  6:  48 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  7:  49 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTTSOLUTION  1:  50 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  51 79(sub) 113(all), mC(41, 2)   37.90   15.06    6.54  89.81  93.53  90.00 pr:   1863.80, r:    3727.60
UM TTTSOLUTION  3:  52 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  4:  53 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  5:  54 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  6:  55 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  7:  56 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  58 79(sub) 113(all), mC(41, 2)   37.90   15.06    6.54  89.81  93.53  90.00 pr:   1863.80, r:    3727.60
UM TTTSOLUTION  3:  59 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  4:  60 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  5:  61 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  6:  62 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  7:  63 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
UM TTTSOLUTION  1:  64 93(sub) 112(all), mI(41, 2)    6.54    7.57   18.96  90.08  93.43  89.73 pr:    468.10, r:     936.21
UM TTTSOLUTION  2:  65 79(sub) 113(all), mC(41, 2)   37.90   15.06    6.54  89.81  93.53  90.00 pr:   1863.80, r:    3727.60
UM TTTSOLUTION  3:  66 78(sub) 113(all), mP(33, 1)    6.59   14.92   37.94  89.78  93.31  90.67 pr:   3726.59, r:    3726.59
UM TTTSOLUTION  4:  67 86(sub) 113(all), aP(44, 0)   13.80   14.58   14.97 118.60 110.40  96.19 pr:   2335.36, r:    2335.36
UM TTTSOLUTION  5:  68 90(sub) 113(all), aP(31, 0)   13.77   14.61   15.03  74.49  74.00  83.80 pr:   2798.47, r:    2798.47
UM TTTSOLUTION  6:  69 83(sub) 114(all), aP(31, 0)    9.96   10.53   14.54  72.00  74.36  84.12 pr:   1395.73, r:    1395.73
UM TTTSOLUTION  7:  70 85(sub) 112(all), mC(39, 2)   19.65    7.51   13.08  89.76 105.73  89.89 pr:    929.15, r:    1858.31
Peak table: 239(sub) 239(all)
Best cell:    93 indexed, Niggli mI(41, 2):     6.54     7.57    18.96    90.08    93.43    89.73 prim:    468.10, red:     936.21
Make subset: 0.00002
Make T-vectors: 0.02483
Make unit cell: 0.22007
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 112 obs out of 239 (total:239,skipped:0) (46.86%)
   UB - matrix:
       0.001179   -0.002260    0.001232   (  0.000000    0.000000    0.000000 )
      -0.001259    0.002039    0.002062   (  0.000001    0.000001    0.000001 )
      -0.003601   -0.001874   -0.001125   (  0.000001    0.000001    0.000001 )
   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:
        6.547(13)   7.54(2)  10.54(2)        
      111.0(2)    104.75(17) 90.34(19) 
      V = 467(2) 
UB fit with 112 obs out of 239 (total:239,skipped:0) (46.86%)
   UB - matrix:
       0.001183   -0.002266    0.001233   (  0.000006    0.000010    0.000002 )
      -0.001261    0.002040    0.002061   (  0.000005    0.000008    0.000001 )
      -0.003593   -0.001890   -0.001127   (  0.000008    0.000013    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:
        6.547(13)   7.54(2)  10.54(2)        
      111.0(2)    104.75(17) 90.34(19) 
      V = 467(2) 
UB fit with 112 obs out of 239 (total:239,skipped:0) (46.86%)
   UB - matrix:
       0.001183   -0.002266    0.001233   (  0.000006    0.000010    0.000002 )
      -0.001261    0.002040    0.002061   (  0.000005    0.000008    0.000001 )
      -0.003593   -0.001890   -0.001127   (  0.000008    0.000013    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:
        6.547(13)   7.54(2)  10.54(2)        
      111.0(2)    104.75(17) 90.34(19) 
      V = 467(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 112 obs out of 239 (total:239,skipped:0) (46.86%)
   UB - matrix:
       0.001183   -0.002266    0.001233   (  0.000006    0.000010    0.000002 )
      -0.001261    0.002040    0.002061   (  0.000005    0.000008    0.000001 )
      -0.003593   -0.001890   -0.001127   (  0.000008    0.000013    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:
        6.547(13)   7.54(2)  10.54(2)        
      111.0(2)    104.75(17) 90.34(19) 
      V = 467(2) 
   No constraint
   UB - matrix:
      -0.000567    0.002882    0.000617   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001010    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001327   -0.000563   (  0.000008    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:
      -0.000567    0.002882    0.000617   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001010    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001327   -0.000563   (  0.000008    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 )
UB fit with 112 obs out of 239 (total:239,skipped:0) (46.86%)
    unit cell:
       6.547(13)  7.538(19) 18.96(3)        
      89.84(17)  93.44(15)  90.34(19) 
      V = 934(3) 
    unit cell:
       6.561(10)  7.49(5) 19.032(14)       
      90.0       93.35(8) 90.0       
      V = 934(6) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:55:18 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:55:18 2024)
*******************************************************************************************************

Bravais lattice type: I
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
861 peak locations are merged to 239 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 239 unindexed peaks to the CrysAlis peak table (239 with profile info)

   No constraint
   UB - matrix:
      -0.000567    0.002882    0.000617   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001010    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001327   -0.000563   (  0.000008    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:
      -0.000567    0.002882    0.000617   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001010    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001327   -0.000563   (  0.000008    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 )
UB fit with 112 obs out of 239 (total:239,skipped:0) (46.86%)
    unit cell:
       6.547(13)  7.538(19) 18.96(3)        
      89.84(17)  93.44(15)  90.34(19) 
      V = 934(3) 
    unit cell:
       6.561(10)  7.49(5) 19.032(14)       
      90.0       93.35(8) 90.0       
      V = 934(6) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	46.862 %(112/239)

       6.547(13)  7.538(19) 18.96(3)        
      89.84(17)  93.44(15)  90.34(19) 
      V = 934(3) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 14:55:18 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 14:55:19 2024)
ID: 16048; threads 59; handles 1564; mem 761516.00 (6105924.00)kB; time: 3d 2h 59m 23s

MEMORY INFO: Memory PF:14236.0, Ph:10298.0, V:5962.0;  
MEMORY INFO: Process info - Handles: 1564, Memory: PF:743.4,peak PF: 969.8, WS: 357.0, 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!
 
MEMORY INFO: Memory PF:14238.0, Ph:10298.0, V:5964.0;  
MEMORY INFO: Process info - Handles: 1564, Memory: PF:745.2,peak PF: 969.8, WS: 358.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:182.0 (#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 14:55:19 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:
      -0.000567    0.002882    0.000617   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001010    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001327   -0.000563   (  0.000008    0.000013    0.000001 )
      6.54668 (    0.01271 )     7.53844 (    0.01921 )    18.95737 (    0.03367 )
     89.84113 (    0.17465 )    93.43673 (    0.15299 )    90.33974 (    0.18960 )
  V =       933.88
Selected cell (from UM rr/UM ttt/UM f):
41     6.5467     7.5384    18.9574    89.8411    93.4367    90.3397         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.54668 7.53844 18.95737 89.84113 93.43673 90.33974
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 14:55:19 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:
      -0.000567    0.002882    0.000617   (  0.000006    0.000010    0.000001 )
       0.002291   -0.001010    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001327   -0.000563   (  0.000008    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:
       6.547(13)  7.538(19) 18.96(3)        
      89.84(17)  93.44(15)  90.34(19) 
      V = 934(3) 
    unit cell:
       6.561(10)  7.49(5) 19.032(14)       
      90.0       93.35(8) 90.0       
      V = 934(6) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=171, 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=171, 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=171, 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=171, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=122, end=171,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_122.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.rpb
PROFFITPEAK info: 852 peaks in the peak location table
UB fit with 117 obs out of 250 (total:250,skipped:0) (46.80%)
   UB - matrix:
      -0.000562    0.002872    0.000617   (  0.000007    0.000011    0.000001 )
       0.002292   -0.001009    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001326   -0.000563   (  0.000008    0.000012    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(13)  7.56(2)  18.95(3)        
      89.79(18)  93.47(15) 90.42(19) 
      V = 936(4) 
********************** 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: 250
#indexed refl 118, indexation with best UB: 47.2000%

Lattice: 6.5466 7.5682 18.9529 89.771 93.475 90.412 937.285
Rotation: -140.166 52.103 -103.733

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 117 obs out of 250 (total:250,skipped:0) (46.80%)
   UB - matrix:
      -0.000562    0.002872    0.000617   (  0.000007    0.000011    0.000001 )
       0.002292   -0.001009    0.001031   (  0.000005    0.000008    0.000001 )
       0.003030    0.001326   -0.000563   (  0.000008    0.000012    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(13)  7.56(2)  18.95(3)        
      89.79(18)  93.47(15) 90.42(19) 
      V = 936(4) 
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:
      -0.000564    0.002875    0.000618   (  0.000006    0.000010    0.000001 )
       0.002292   -0.001009    0.001031   (  0.000003    0.000005    0.000000 )
       0.003027    0.001332   -0.000562   (  0.000004    0.000007    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:
      -0.000564    0.002875    0.000618   (  0.000006    0.000010    0.000001 )
       0.002292   -0.001009    0.001031   (  0.000003    0.000005    0.000000 )
       0.003027    0.001332   -0.000562   (  0.000004    0.000007    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 117 obs out of 250 (total:250,skipped:0) (46.80%)
    unit cell:
       6.551(8)  7.548(17) 18.95(2)        
      89.81(14) 93.56(10)  90.45(13) 
      V = 935(3) 
    unit cell:
       6.573(4)  7.484(18) 19.044(5)       
      90.0      93.46(3)   90.0      
      V = 935(2) 
UB fit with 117 obs out of 250 (total:250,skipped:0) (46.80%)
   UB - matrix:
      -0.000564    0.002875    0.000618   (  0.000006    0.000010    0.000001 )
       0.002292   -0.001009    0.001031   (  0.000003    0.000005    0.000000 )
       0.003027    0.001332   -0.000562   (  0.000004    0.000007    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:
       6.551(8)  7.548(17) 18.95(2)        
      89.81(14) 93.56(10)  90.45(13) 
      V = 935(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 
250 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: (-60.000 - -17.250,171 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: 1117 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 117 obs out of 250 (total:250,skipped:0) (46.80%)
    unit cell:
       6.551(8)  7.548(17) 18.95(2)        
      89.81(14) 93.56(10)  90.45(13) 
      V = 935(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 117 obs out of 250 (total:250,skipped:0) (46.80%)
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=171, 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=171, 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=171, 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=171, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=122, end=171,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_122.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.rpb
32 of 186 peaks identified as outliers and rejected
154 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
154 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
154 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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.73- 2.43  |        15    |    0.035 ( 0.006)   |    0.034 ( 0.003)   |    1.343 ( 0.396)   |
  2.37- 1.95  |        15    |    0.042 ( 0.017)   |    0.033 ( 0.005)   |    0.994 ( 0.321)   |
  1.95- 1.79  |        15    |    0.035 ( 0.002)   |    0.036 ( 0.002)   |    0.844 ( 0.251)   |
  1.78- 1.57  |        15    |    0.037 ( 0.009)   |    0.035 ( 0.003)   |    0.793 ( 0.244)   |
  1.53- 1.30  |        15    |    0.035 ( 0.007)   |    0.041 ( 0.007)   |    0.952 ( 0.433)   |
  1.30- 1.18  |        15    |    0.034 ( 0.004)   |    0.034 ( 0.005)   |    0.934 ( 0.408)   |
  1.17- 1.08  |        15    |    0.038 ( 0.009)   |    0.035 ( 0.005)   |    0.697 ( 0.376)   |
  1.05- 0.98  |        15    |    0.045 ( 0.016)   |    0.036 ( 0.005)   |    0.750 ( 0.400)   |
  0.97- 0.91  |        15    |    0.043 ( 0.013)   |    0.039 ( 0.016)   |    0.763 ( 0.372)   |
  0.91- 0.80  |        19    |    0.038 ( 0.012)   |    0.044 ( 0.015)   |    0.785 ( 0.408)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.73- 0.80  |       154    |    0.038 ( 0.011)   |    0.037 ( 0.009)   |    0.883 ( 0.408)   |

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 147 obs out of 154 (total:154,skipped:0) (95.45%)
   UB - matrix:
      -0.000544    0.002851    0.000619   (  0.000003    0.000005    0.000000 )
       0.002273   -0.000980    0.001031   (  0.000002    0.000004    0.000000 )
       0.003031    0.001329   -0.000563   (  0.000004    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:
       6.572(6)  7.620(10) 18.943(17)       
      90.01(9)  93.39(7)   91.12(9)   
      V = 947(2) 
OTKP changes: 147 1 1 1 
OTKP changes: 147 1 1 1 
   No constraint
   UB - matrix:
      -0.000531    0.002782    0.000603   (  0.000003    0.000005    0.000000 )
       0.002216   -0.000956    0.001005   (  0.000002    0.000004    0.000000 )
       0.002954    0.001295   -0.000549   (  0.000004    0.000006    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000531    0.002782    0.000603   (  0.000003    0.000005    0.000000 )
       0.002216   -0.000956    0.001005   (  0.000002    0.000004    0.000000 )
       0.002954    0.001295   -0.000549   (  0.000004    0.000006    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 147 obs out of 154 (total:154,skipped:0) (95.45%)
    unit cell:
       6.740(6)  7.811(10) 19.431(17)       
      90.02(9)  93.39(7)   91.10(9)   
      V = 1021(2) 
    unit cell:
       6.757(17)  7.79(7) 19.431(9)       
      89.99(19)  93.33(9) 91.3(5)   
      V = 1021(10) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - -17.250,171 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.657)
HKL list info: 1205 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 147 obs out of 154 (total:154,skipped:0) (95.45%)
    unit cell:
       6.740(6)  7.811(10) 19.431(17)       
      90.02(9)  93.39(7)   91.10(9)   
      V = 1021(2) 
    unit cell:
       6.757(17)  7.79(7) 19.431(9)       
      89.99(19)  93.33(9) 91.3(5)   
      V = 1021(10) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 147 obs out of 154 (total:154,skipped:0) (95.45%)
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=171, 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=171, 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=171, 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=171, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=122, end=171,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_122.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.rpb
34 of 202 peaks identified as outliers and rejected
168 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
168 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
168 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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.86- 2.43  |        17    |    0.033 ( 0.007)   |    0.033 ( 0.003)   |    1.266 ( 0.309)   |
  2.42- 1.93  |        17    |    0.037 ( 0.004)   |    0.034 ( 0.002)   |    1.088 ( 0.316)   |
  1.93- 1.72  |        17    |    0.034 ( 0.002)   |    0.034 ( 0.003)   |    0.873 ( 0.255)   |
  1.72- 1.39  |        17    |    0.032 ( 0.010)   |    0.037 ( 0.006)   |    0.902 ( 0.287)   |
  1.37- 1.25  |        17    |    0.034 ( 0.004)   |    0.036 ( 0.013)   |    0.915 ( 0.314)   |
  1.25- 1.15  |        17    |    0.034 ( 0.004)   |    0.036 ( 0.004)   |    0.856 ( 0.324)   |
  1.15- 1.06  |        17    |    0.034 ( 0.004)   |    0.034 ( 0.008)   |    0.828 ( 0.380)   |
  1.06- 0.96  |        17    |    0.038 ( 0.006)   |    0.040 ( 0.012)   |    0.902 ( 0.416)   |
  0.96- 0.90  |        17    |    0.037 ( 0.016)   |    0.037 ( 0.009)   |    0.818 ( 0.380)   |
  0.90- 0.80  |        15    |    0.041 ( 0.014)   |    0.045 ( 0.015)   |    0.792 ( 0.260)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.86- 0.80  |       168    |    0.035 ( 0.009)   |    0.037 ( 0.009)   |    0.925 ( 0.357)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        17    |    0.033 ( 0.007)   |    0.033 ( 0.003)   |    1.223 ( 0.356)   |
  0.6- 0.7  |        17    |    0.037 ( 0.005)   |    0.034 ( 0.002)   |    1.116 ( 0.325)   |
  0.7- 0.8  |        17    |    0.035 ( 0.002)   |    0.034 ( 0.003)   |    0.888 ( 0.217)   |
  0.8- 1.0  |        17    |    0.032 ( 0.010)   |    0.037 ( 0.006)   |    0.902 ( 0.287)   |
  1.0- 1.1  |        17    |    0.034 ( 0.004)   |    0.036 ( 0.013)   |    0.915 ( 0.314)   |
  1.2- 1.2  |        17    |    0.033 ( 0.004)   |    0.035 ( 0.005)   |    0.869 ( 0.299)   |
  1.3- 1.4  |        17    |    0.034 ( 0.004)   |    0.035 ( 0.007)   |    0.826 ( 0.390)   |
  1.4- 1.5  |        17    |    0.038 ( 0.006)   |    0.040 ( 0.012)   |    0.904 ( 0.419)   |
  1.5- 1.6  |        17    |    0.037 ( 0.016)   |    0.037 ( 0.009)   |    0.804 ( 0.385)   |
  1.6- 1.8  |        15    |    0.041 ( 0.014)   |    0.045 ( 0.015)   |    0.792 ( 0.260)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       168    |    0.035 ( 0.009)   |    0.037 ( 0.009)   |    0.925 ( 0.357)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1204 b=0.87
 e2 dimension: a=0.1891 b=0.79
 e3 dimension: a=-0.3161 b=1.35

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:       121 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      5256 lp-corr:        43
Maximum peak integral for reflections I/sig<=  10000 - raw:      5256 lp-corr:        43
PROFFITPEAK - Finished at Thu Sep 19 14:55:26 2024
PROFFITMAIN - Started at Thu Sep 19 14:55:26 2024
OTKP changes: 164 1 1 1 
   No constraint
   UB - matrix:
      -0.000575    0.002865    0.000621   (  0.000001    0.000002    0.000000 )
       0.002256   -0.001006    0.001037   (  0.000001    0.000002    0.000000 )
       0.003043    0.001343   -0.000550   (  0.000002    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:
      -0.000575    0.002865    0.000621   (  0.000001    0.000002    0.000000 )
       0.002256   -0.001006    0.001037   (  0.000001    0.000002    0.000000 )
       0.003043    0.001343   -0.000550   (  0.000002    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 )
UB fit with 164 obs out of 168 (total:168,skipped:0) (97.62%)
    unit cell:
       6.564(4)  7.561(5) 18.939(9)       
      89.94(4)  93.48(4)  90.77(5)  
      V = 938.1(9) 
    unit cell:
       6.579(4)  7.501(14) 19.045(5)       
      90.0      93.42(3)   90.0      
      V = 938(2) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - -17.250,171 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: 1203 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 164 obs out of 168 (total:168,skipped:0) (97.62%)
    unit cell:
       6.564(4)  7.561(5) 18.939(9)       
      89.94(4)  93.48(4)  90.77(5)  
      V = 938.1(9) 
    unit cell:
       6.579(4)  7.501(14) 19.045(5)       
      90.0      93.42(3)   90.0      
      V = 938(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 164 obs out of 168 (total:168,skipped:0) (97.62%)
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:
      -0.000575    0.002865    0.000621   (  0.000001    0.000002    0.000000 )
       0.002256   -0.001006    0.001037   (  0.000001    0.000002    0.000000 )
       0.003043    0.001343   -0.000550   (  0.000002    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:
      -0.000575    0.002865    0.000621   (  0.000001    0.000002    0.000000 )
       0.002256   -0.001006    0.001037   (  0.000001    0.000002    0.000000 )
       0.003043    0.001343   -0.000550   (  0.000002    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 )
UB fit with 164 obs out of 168 (total:168,skipped:0) (97.62%)
    unit cell:
       6.564(4)  7.561(5) 18.939(9)       
      89.94(4)  93.48(4)  90.77(5)  
      V = 938.1(9) 
    unit cell:
       6.579(4)  7.501(14) 19.045(5)       
      90.0      93.42(3)   90.0      
      V = 938(2) 
*** 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=171, 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=171, 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=171, 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=171, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=122, end=171,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_122.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_122.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 9 reflections under beam stop or inside a detector rejection region
 5 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003831    0.000044    0.000081   (  0.000002    0.000003    0.000000 )
      -0.000000    0.003320   -0.000001   (  0.000002    0.000002    0.000000 )
       0.000000   -0.000000    0.001325   (  0.000002    0.000002    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:
       0.003831    0.000044    0.000081   (  0.000002    0.000003    0.000000 )
      -0.000000    0.003320   -0.000001   (  0.000002    0.000002    0.000000 )
       0.000000   -0.000000    0.001325   (  0.000002    0.000002    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 )
UB fit with 164 obs out of 168 (total:168,skipped:0) (97.62%)
    unit cell:
       6.564(4)  7.561(5) 18.939(3)       
      89.94(4)  93.48(3)  90.77(6)  
      V = 938.1(9) 
    unit cell:
       6.579(4)  7.501(14) 19.045(5)       
      90.0      93.42(3)   90.0      
      V = 938(2) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Discarded reflections of currently worked up meta piece:
 9 reflections under beam stop or inside a detector rejection region
 5 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.rrpprof
874 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 14:55:28 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: (-60.000 - -17.250,171 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
12 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-24.0000 max=5407.0000
PROFFIT INFO: signal sum lp corr: min=-0.3667 max=44.3596
PROFFIT INFO: background sum: min=2.0000 max=1041.0000
PROFFIT INFO: background sum sig2: min=43.0000 max=894.0000
PROFFIT INFO: num of signal pixels: min=50 max=309
PROFFIT INFO: Inet: min=-176.9570 max=44359.6250
PROFFIT INFO: sig(Inet): min=21.7656 max=990.2319
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=69.53
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      178     339     448     510     561     688     778     837     860     862     862
Percent     20.6    39.3    52.0    59.2    65.1    79.8    90.3    97.1    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          874    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          874    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     44360-      3647            86         10333.75          27.83     100.00
      3647-      1326            86          2120.63          10.92     100.00
      1321-       672            86           936.13           6.74     100.00
       659-       411            86           541.44           4.19      88.37
       407-       181            86           281.77           2.61      20.93
       180-        88            86           130.60           1.42       0.00
        87-        33            86            58.97           0.74       0.00
        31-       -14            86            21.06           0.31       0.00
       -14-       -33            86           -23.97          -0.43       0.00
       -33-      -177            88           -70.30          -1.13       0.00
------------------------------------------------------------------------------------
     44360-      -177           862          1429.52           5.31      40.84
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.51-      1.75            86          5521.32          18.32       76.74
      1.74-      1.37            86          1878.07           7.33       56.98
      1.37-      1.20            86          2245.84           6.79       56.98
      1.20-      1.11            86          1935.56           6.44       44.19
      1.10-      1.02            86           728.23           3.31       36.05
      1.02-      0.96            86           608.11           3.13       38.37
      0.96-      0.91            86           507.25           2.68       27.91
      0.91-      0.87            86           394.08           2.23       30.23
      0.87-      0.83            86           249.81           1.50       19.77
      0.83-      0.80            88           254.28           1.41       21.59
------------------------------------------------------------------------------------
      9.51-      0.80           862          1429.52           5.31       40.84
 
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 14:55:28 2024
Sorting 862 observations
83 unique observations with >     7.00 F2/sig(F2)
862 observations in 1 runs
Run #  start #  end #  total #
    1       2     168     167
Total number of frames 167
Maximum number of 83 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
862 observations in 1 runs
Run #  start #  end #  total #
    1       0      56      57
Total number of frames 57
196 observations >     7.00 F2/sig(F2)
196 observations in 1 runs
Run #  start #  end #  total #
    1       1      55      55
Total number of frames 55
Frame #26 of 55 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 196 removed 46 = 150, unique = 71)
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)
 
150 observations in 1 runs
Run #  start #  end #  total #
    1       1      55      55
Total number of frames 55
Frame #8 of 55 skipped from refinement
Frame #14 of 55 skipped from refinement
Frame #26 of 55 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
71 unique data precomputed (should be 71)
71 unique data with 150 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 150 removed 0 = 150, unique = 71)
71 unique data precomputed (should be 71)
71 unique data with 150 observations
RMS deviation of equivalent data = 0.19338
Rint = 0.12848
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.12848,  wR=   0.22154
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.12245,  wR=   0.21218,  Acormin=0.420,  Acormax=0.675, Acor_av=0.579
 F test:    Probability=0.552, F=     1.031
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10080,  wR=   0.14997,  Acormin=0.223,  Acormax=1.009, Acor_av=0.707
 F test:    Probability=0.947, F=     1.460
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10948,  wR=   0.18652,  Acormin=0.198,  Acormax=1.004, Acor_av=0.636
 F test:    Probability=0.697, F=     1.133
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09058,  wR=   0.13137,  Acormin=0.257,  Acormax=1.084, Acor_av=0.749
 F test:    Probability=0.969, F=     1.579
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08361,  wR=   0.12268,  Acormin=0.244,  Acormax=1.163, Acor_av=0.769
 F test:    Probability=0.559, F=     1.041
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

Final absorption model (ne=4, no=1):
   Rint=   0.09058, Acormin=0.257, Acormax=1.084, Acor_av=0.749

Combined refinement in use
Rint:    0.26223
There are 52 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 68 pars with 2346 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.19338
Using Levenberg-Marquardt:    0.00010
New wR=   0.10653
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.09272
Rint for all data:        0.26223 with corrections    0.22259
0 observations identified as outliers and rejected
Cycle 2
wR=   0.10653
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=   0.10650
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.09422
Rint for all data:        0.26223 with corrections    0.25446
Final wR=   0.10650
Final frame scales: Min=  0.7146 Max=  1.0701
Absorption correction factors out of range!
Negative absorption correction factors! Trying with lower orders of spherical harmonics
There are 52 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 65 pars with 2145 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.58283
Using Levenberg-Marquardt:    0.00010
New wR=   0.16967
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.12030
Rint for all data:        0.26223 with corrections    0.26740
0 observations identified as outliers and rejected
Cycle 2
wR=   0.16967
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=   0.15548
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.12689
Rint for all data:        0.26223 with corrections    0.28999
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15548
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.15546
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.12563
Rint for all data:        0.26223 with corrections    0.28818
Final wR=   0.15546
Final frame scales: Min=  0.8926 Max=  1.2182
Final absorption correction factors: Amin=  0.5879 Amax=  1.6449
PROFFIT INFO: Inet (after scale3 abspack): min=-175.2626 max=36650.4570
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=16.1332 max=710.7949

******************************************************************************
*                 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:3/169
862 reflections read from tmp file
144 reflections are rejected (65 as outliers, 79 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    291     20     19

Initial Chi^2=   4.62147
Cycle 1, Chi^2=   0.94781
Current error model SIG(F2)^2 =   5.30*(I_RAW + I_BACK)+(0.11227*<F2>)^2
Cycle 2, Chi^2=   1.00151
Current error model SIG(F2)^2 =   5.22*(I_RAW + I_BACK)+(0.08591*<F2>)^2
Cycle 3, Chi^2=   1.00107
Current error model SIG(F2)^2 =   5.30*(I_RAW + I_BACK)+(0.07654*<F2>)^2
Cycle 4, Chi^2=   1.00061
Current error model SIG(F2)^2 =   5.35*(I_RAW + I_BACK)+(0.07178*<F2>)^2
Cycle 5, Chi^2=   1.00036
Current error model SIG(F2)^2 =   5.38*(I_RAW + I_BACK)+(0.06909*<F2>)^2
Cycle 6, Chi^2=   1.00022
Current error model SIG(F2)^2 =   5.40*(I_RAW + I_BACK)+(0.06747*<F2>)^2
Cycle 7, Chi^2=   1.00014
Current error model SIG(F2)^2 =   5.41*(I_RAW + I_BACK)+(0.06647*<F2>)^2
Cycle 8, Chi^2=   1.00009
Current error model SIG(F2)^2 =   5.41*(I_RAW + I_BACK)+(0.06583*<F2>)^2
Cycle 9, Chi^2=   1.00006
Current error model SIG(F2)^2 =   5.42*(I_RAW + I_BACK)+(0.06542*<F2>)^2
Cycle 10, Chi^2=   1.00004
Current error model SIG(F2)^2 =   5.42*(I_RAW + I_BACK)+(0.06516*<F2>)^2
Final Chi^2=   1.00004
Final error model SIG(F2)^2 =   5.42*(I_RAW + I_BACK)+(0.06516*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     36650-      3298            86          9512.28           9.00     100.00
      3270-      1224            86          2033.47           4.46      86.05
      1224-       640            86           885.72           2.80      34.88
       636-       351            86           488.20           1.89       6.98
       350-       173            86           252.59           1.13       0.00
       173-        86            86           125.64           0.61       0.00
        86-        32            86            58.87           0.33       0.00
        32-       -11            86            20.24           0.13       0.00
       -12-       -36            86           -24.89          -0.15       0.00
       -36-      -175            88           -72.49          -0.31       0.00
------------------------------------------------------------------------------------
     36650-      -175           862          1324.71           1.98      22.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.51-      1.75            86          5162.09           5.89       67.44
      1.74-      1.37            86          1635.83           2.85       34.88
      1.37-      1.20            86          1859.29           2.62       36.05
      1.20-      1.11            86          1993.53           2.44       32.56
      1.10-      1.02            86           749.60           1.35       16.28
      1.02-      0.96            86           494.54           1.29       10.47
      0.96-      0.91            86           528.88           1.12       13.95
      0.91-      0.87            86           365.99           0.97        9.30
      0.87-      0.83            86           232.82           0.69        3.49
      0.83-      0.80            88           249.58           0.64        3.41
------------------------------------------------------------------------------------
      9.51-      0.80           862          1324.71           1.98       22.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.51-      1.75            86          5162.09           5.89       67.44
      9.51-      1.37           172          3398.96           4.37       51.16
      9.51-      1.20           258          2885.74           3.79       46.12
      9.51-      1.11           344          2662.69           3.45       42.73
      9.51-      1.02           430          2280.07           3.03       37.44
      9.51-      0.96           516          1982.48           2.74       32.95
      9.51-      0.91           602          1774.82           2.51       30.23
      9.51-      0.87           688          1598.72           2.32       27.62
      9.51-      0.83           774          1446.95           2.14       24.94
      9.51-      0.80           862          1324.71           1.98       22.74
------------------------------------------------------------------------------------
      9.51-      0.80           862          1324.71           1.98       22.74
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:36650.457,used system gain:1.0)!

Without outlier rejection...
Rint      0.289; Rsigma      0.249:  data 862  -> merged 415
With outlier rejection (microED)...
Rint      0.281; Rsigma      0.249:  data 856  -> merged 415
Rejected total: 6, method 'ADD' 1, method 'SUB' 5

Completeness
direct cell (a, b, c) = (6.579, 7.501, 19.045), (alpha, beta, gamma) = (90.000, 93.424, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.803792, 9.505697


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

   range              data     theory  redun    '%'       total
  18.94 -    1.79       39      104     2.03    37.50       79
   1.79 -    1.40       44      104     1.95    42.31       86
   1.39 -    1.21       43      104     2.02    41.35       87
   1.21 -    1.09       45      104     2.11    43.27       95
   1.09 -    1.02       39      104     2.15    37.50       84
   1.02 -    0.95       47      104     1.98    45.19       93
   0.95 -    0.90       42      104     2.02    40.38       85
   0.90 -    0.86       39      104     2.08    37.50       81
   0.86 -    0.83       44      104     2.11    42.31       93
   0.83 -    0.80       34      111     2.21    30.63       75
 ---------------------------------------------------------------
  18.94 -    0.80      416     1047     2.06    39.73      858
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 14:55:28 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: 

   6.564209   7.560680  18.939488  89.9400  93.4779  90.7674 

     856 Reflections read from file exp_7303_auto.hkl

     356 Reflections used for space-group determination (up to diffraction limit of 1.07A); mean (I/sigma) =    9.42


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


N (total) =           0    177    170    179      0    263    242    236    356


N (int>3sigma) =      0     90    111    101      0    151    142    136    206


Mean intensity =    0.0   27.9   29.4   18.3    0.0   25.1   27.4   29.6   27.9


Mean int/sigma =    0.0    9.4   10.3    8.0    0.0    9.2    9.6    9.7    9.4

Lattice type: I chosen          Volume:       938.15

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

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:       6.564    7.561   10.522  110.86  104.63   90.77 

Niggli form:     a.a =    43.089      b.b =    57.164      c.c =   110.711
                 b.c =   -28.325      a.c =   -17.441      a.b =    -0.665 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.713    MONOCLINIC I-lattice R(int) = 0.184 [   181] Vol =    938.1
Cell:    6.564   7.561  18.939   90.06   93.48   89.23    Volume:       938.15
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) = 0.177 [   168] Vol =    469.1
Cell:    6.564   7.561  10.522  110.86  104.63   90.77    Volume:       469.07
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    177    170    179      0    263    236    233    356


N (int>3sigma) =      0     90    111    101      0    151    137    145    206


Mean intensity =    0.0   27.9   29.4   18.3    0.0   25.1   27.8   29.4   27.9


Mean int/sigma =    0.0    9.4   10.3    8.0    0.0    9.2    9.8   10.2    9.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.474 [expected .968 centrosym and .736 non-centrosym]

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


 N        22    33     2
 N I>3s   16     0     2
 <I>    23.9   0.3  12.3
 <I/s>   8.9   0.2   9.0


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.185       18        6.564 7.561 18.939  90.06 93.48 89.23
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.185       18        20.418 7.561 6.564  89.23 112.20 90.30
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.185       18        18.939 7.561 20.418  90.30 161.28 89.94
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.182      165        6.564 7.561 18.939  90.06 93.48 89.23
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.182      165        20.418 7.561 6.564  89.23 112.20 90.30
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.184      181        18.939 7.561 20.418  90.30 161.28 89.94

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  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 I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564209   7.560680  18.939488  90.0600  93.4779  89.2326
ZERR   13.00   0.003844   0.005378   0.003144   0.0427   0.0271   0.0643
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: 6.5787 7.5010 19.0454 90.0000 93.4236 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 862,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 166
Resolution range: ( 9.452 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  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  
-----------------------------------------------------------------------------------------------------------------
     36033-     2737       96       92        46       2.0        8819.16       8.61    0.168    0.166    0.243
      2737-     1111       83       81        41       2.0        1751.79       3.78    0.502    0.488    0.706
      1111-      624       90       90        41       2.2         825.07       2.43    0.569    0.504    0.791
       624-      426       82       82        41       2.0         501.78       1.70    0.511    0.471    0.688
       426-      274       94       94        41       2.3         347.98       1.18    0.673    0.600    0.980
       274-      134       84       84        41       2.0         203.36       0.78    0.648    0.599    0.938
       134-       74       83       83        41       2.0          98.95       0.45    0.688    0.637    1.070
        74-       24       87       87        41       2.1          52.41       0.26    0.741    0.692    1.477
        24-       -5       83       83        41       2.0          11.06       0.09    0.969    0.878    6.773
        -5-     -135       80       80        41       2.0         -38.42      -0.18    0.682    0.612    0.000
-----------------------------------------------------------------------------------------------------------------
     36033-     -135      862      856       415       2.1        1319.01       1.97    0.281    0.268    0.396
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.51- 1.79       78       77       38                2.0        5620.97      6.22     0.092    0.089    0.133    0.955
  1.79- 1.40       89       86       44                2.0        1635.23      2.90     0.345    0.345    0.492    0.458
  1.40- 1.22       81       80       39                2.1        1879.06      2.56     0.246    0.233    0.335    0.921
  1.22- 1.10       98       98       47                2.1        1847.35      2.42     0.343    0.336    0.482    0.699
  1.10- 1.02       80       80       37                2.2         781.36      1.37     0.425    0.409    0.596    0.789
  1.02- 0.96       92       92       46                2.0         468.99      1.24     0.513    0.490    0.738    0.535
  0.96- 0.91       86       85       42                2.0         535.61      1.13     0.636    0.590    0.933    0.369
  0.91- 0.87       75       75       36                2.1         397.55      1.03     0.647    0.581    0.931    0.038
  0.87- 0.83       95       95       46                2.1         224.19      0.68     0.706    0.662    1.180   -0.007
  0.83- 0.80       88       88       40                2.2         249.58      0.64     0.716    0.601    1.086    0.003
--------------------------------------------------------------------------------------------------------------------------
  9.51- 0.80      862      856      415                2.1        1319.01      1.97     0.281    0.268    0.396    0.854
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.51- 1.79       77      102       38    37.3        2.0        5620.97      9.04     0.092    0.089    0.133    0.955
  1.79- 1.40       86      102       44    43.1        2.0        1635.23      4.19     0.345    0.345    0.492    0.458
  1.40- 1.22       80      102       39    38.2        2.1        1879.06      3.94     0.246    0.233    0.335    0.921
  1.22- 1.10       98      102       47    46.1        2.1        1847.35      3.65     0.343    0.336    0.482    0.699
  1.10- 1.02       80      102       37    36.3        2.2         781.36      2.18     0.425    0.409    0.596    0.789
  1.02- 0.96       92      102       46    45.1        2.0         468.99      1.92     0.513    0.490    0.738    0.535
  0.96- 0.91       85      102       42    41.2        2.0         535.61      1.83     0.636    0.590    0.933    0.369
  0.91- 0.87       75      102       36    35.3        2.1         397.55      1.72     0.647    0.581    0.931    0.038
  0.87- 0.83       95      102       46    45.1        2.1         224.19      1.09     0.706    0.662    1.180   -0.007
  0.83- 0.80       88      110       40    36.4        2.2         249.58      1.18     0.716    0.601    1.086    0.003
--------------------------------------------------------------------------------------------------------------------------
  9.51- 0.80      856     1028      415    40.4        2.1        1319.01      3.00     0.281    0.268    0.396    0.854
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:
      -0.000575    0.002865    0.000621   (  0.000002    0.000003    0.000000 )
       0.002256   -0.001006    0.001037   (  0.000002    0.000002    0.000000 )
       0.003043    0.001343   -0.000550   (  0.000002    0.000002    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:
      -0.000575    0.002865    0.000621   (  0.000002    0.000003    0.000000 )
       0.002256   -0.001006    0.001037   (  0.000002    0.000002    0.000000 )
       0.003043    0.001343   -0.000550   (  0.000002    0.000002    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:
       6.564(4)  7.561(5) 18.939(3)       
      89.94(4)  93.48(3)  90.77(6)  
      V = 938.1(9) 
    unit cell:
       6.579(4)  7.501(14) 19.045(5)       
      90.0      93.42(3)   90.0      
      V = 938(2) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/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: (-60.000 - -17.250,171 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
12 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-24.0000 max=5407.0000
PROFFIT INFO: signal sum lp corr: min=-0.3667 max=44.3596
PROFFIT INFO: background sum: min=2.0000 max=1041.0000
PROFFIT INFO: background sum sig2: min=43.0000 max=894.0000
PROFFIT INFO: num of signal pixels: min=50 max=309
PROFFIT INFO: Inet: min=-176.9570 max=44359.6250
PROFFIT INFO: sig(Inet): min=21.7656 max=990.2319
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=69.53
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      356     678     896    1020    1122    1376    1556    1674    1720    1724    1724
Percent     20.6    39.3    52.0    59.2    65.1    79.8    90.3    97.1    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          874    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          874    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     44360-      3647            86         10333.75          27.83     100.00
      3647-      1326            86          2120.63          10.92     100.00
      1321-       672            86           936.13           6.74     100.00
       659-       411            86           541.44           4.19      88.37
       407-       181            86           281.77           2.61      20.93
       180-        88            86           130.60           1.42       0.00
        87-        33            86            58.97           0.74       0.00
        31-       -14            86            21.06           0.31       0.00
       -14-       -33            86           -23.97          -0.43       0.00
       -33-      -177            88           -70.30          -1.13       0.00
------------------------------------------------------------------------------------
     44360-      -177           862          1429.52           5.31      40.84
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.51-      1.75            86          5521.32          18.32       76.74
      1.74-      1.37            86          1878.07           7.33       56.98
      1.37-      1.20            86          2245.84           6.79       56.98
      1.20-      1.11            86          1935.56           6.44       44.19
      1.10-      1.02            86           728.23           3.31       36.05
      1.02-      0.96            86           608.11           3.13       38.37
      0.96-      0.91            86           507.25           2.68       27.91
      0.91-      0.87            86           394.08           2.23       30.23
      0.87-      0.83            86           249.81           1.50       19.77
      0.83-      0.80            88           254.28           1.41       21.59
------------------------------------------------------------------------------------
      9.51-      0.80           862          1429.52           5.31       40.84
 
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 14:55:30 2024
Sorting 862 observations
83 unique observations with >     7.00 F2/sig(F2)
862 observations in 1 runs
Run #  start #  end #  total #
    1       2     168     167
Total number of frames 167
Maximum number of 83 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
862 observations in 1 runs
Run #  start #  end #  total #
    1       0      56      57
Total number of frames 57
196 observations >     7.00 F2/sig(F2)
196 observations in 1 runs
Run #  start #  end #  total #
    1       1      55      55
Total number of frames 55
Frame #26 of 55 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 196 removed 46 = 150, unique = 71)
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)
 
150 observations in 1 runs
Run #  start #  end #  total #
    1       1      55      55
Total number of frames 55
Frame #8 of 55 skipped from refinement
Frame #14 of 55 skipped from refinement
Frame #26 of 55 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
71 unique data precomputed (should be 71)
71 unique data with 150 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 150 removed 0 = 150, unique = 71)
71 unique data precomputed (should be 71)
71 unique data with 150 observations
RMS deviation of equivalent data = 0.19338
Rint = 0.12848
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.12848,  wR=   0.22154
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.12245,  wR=   0.21218,  Acormin=0.420,  Acormax=0.675, Acor_av=0.579
 F test:    Probability=0.552, F=     1.031
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10080,  wR=   0.14997,  Acormin=0.223,  Acormax=1.009, Acor_av=0.707
 F test:    Probability=0.947, F=     1.460
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10948,  wR=   0.18652,  Acormin=0.198,  Acormax=1.004, Acor_av=0.636
 F test:    Probability=0.697, F=     1.133
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09058,  wR=   0.13137,  Acormin=0.257,  Acormax=1.084, Acor_av=0.749
 F test:    Probability=0.969, F=     1.579
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08361,  wR=   0.12268,  Acormin=0.244,  Acormax=1.163, Acor_av=0.769
 F test:    Probability=0.559, F=     1.041
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

Final absorption model (ne=4, no=1):
   Rint=   0.09058, Acormin=0.257, Acormax=1.084, Acor_av=0.749

Combined refinement in use
Rint:    0.26223
There are 52 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 68 pars with 2346 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.19338
Using Levenberg-Marquardt:    0.00010
New wR=   0.10653
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.09272
Rint for all data:        0.26223 with corrections    0.22259
0 observations identified as outliers and rejected
Cycle 2
wR=   0.10653
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=   0.10650
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.09422
Rint for all data:        0.26223 with corrections    0.25446
Final wR=   0.10650
Final frame scales: Min=  0.7146 Max=  1.0701
Absorption correction factors out of range!
Negative absorption correction factors! Trying with lower orders of spherical harmonics
There are 52 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 65 pars with 2145 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.58283
Using Levenberg-Marquardt:    0.00010
New wR=   0.16967
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.12030
Rint for all data:        0.26223 with corrections    0.26740
0 observations identified as outliers and rejected
Cycle 2
wR=   0.16967
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=   0.15548
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.12689
Rint for all data:        0.26223 with corrections    0.28999
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15548
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.15546
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.12848 with corrections    0.12563
Rint for all data:        0.26223 with corrections    0.28818
Final wR=   0.15546
Final frame scales: Min=  0.8926 Max=  1.2182
Final absorption correction factors: Amin=  0.5879 Amax=  1.6449
PROFFIT INFO: Inet (after scale3 abspack): min=-175.2626 max=36650.4570
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=16.1332 max=710.7949

******************************************************************************
*                 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:3/169
862 reflections read from tmp file
144 reflections are rejected (65 as outliers, 79 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    291     20     19

Initial Chi^2=   4.62147
Cycle 1, Chi^2=   0.94781
Current error model SIG(F2)^2 =   5.30*(I_RAW + I_BACK)+(0.11227*<F2>)^2
Cycle 2, Chi^2=   1.00151
Current error model SIG(F2)^2 =   5.22*(I_RAW + I_BACK)+(0.08591*<F2>)^2
Cycle 3, Chi^2=   1.00107
Current error model SIG(F2)^2 =   5.30*(I_RAW + I_BACK)+(0.07654*<F2>)^2
Cycle 4, Chi^2=   1.00061
Current error model SIG(F2)^2 =   5.35*(I_RAW + I_BACK)+(0.07178*<F2>)^2
Cycle 5, Chi^2=   1.00036
Current error model SIG(F2)^2 =   5.38*(I_RAW + I_BACK)+(0.06909*<F2>)^2
Cycle 6, Chi^2=   1.00022
Current error model SIG(F2)^2 =   5.40*(I_RAW + I_BACK)+(0.06747*<F2>)^2
Cycle 7, Chi^2=   1.00014
Current error model SIG(F2)^2 =   5.41*(I_RAW + I_BACK)+(0.06647*<F2>)^2
Cycle 8, Chi^2=   1.00009
Current error model SIG(F2)^2 =   5.41*(I_RAW + I_BACK)+(0.06583*<F2>)^2
Cycle 9, Chi^2=   1.00006
Current error model SIG(F2)^2 =   5.42*(I_RAW + I_BACK)+(0.06542*<F2>)^2
Cycle 10, Chi^2=   1.00004
Current error model SIG(F2)^2 =   5.42*(I_RAW + I_BACK)+(0.06516*<F2>)^2
Final Chi^2=   1.00004
Final error model SIG(F2)^2 =   5.42*(I_RAW + I_BACK)+(0.06516*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     36650-      3298            86          9512.28           9.00     100.00
      3270-      1224            86          2033.47           4.46      86.05
      1224-       640            86           885.72           2.80      34.88
       636-       351            86           488.20           1.89       6.98
       350-       173            86           252.59           1.13       0.00
       173-        86            86           125.64           0.61       0.00
        86-        32            86            58.87           0.33       0.00
        32-       -11            86            20.24           0.13       0.00
       -12-       -36            86           -24.89          -0.15       0.00
       -36-      -175            88           -72.49          -0.31       0.00
------------------------------------------------------------------------------------
     36650-      -175           862          1324.71           1.98      22.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.51-      1.75            86          5162.09           5.89       67.44
      1.74-      1.37            86          1635.83           2.85       34.88
      1.37-      1.20            86          1859.29           2.62       36.05
      1.20-      1.11            86          1993.53           2.44       32.56
      1.10-      1.02            86           749.60           1.35       16.28
      1.02-      0.96            86           494.54           1.29       10.47
      0.96-      0.91            86           528.88           1.12       13.95
      0.91-      0.87            86           365.99           0.97        9.30
      0.87-      0.83            86           232.82           0.69        3.49
      0.83-      0.80            88           249.58           0.64        3.41
------------------------------------------------------------------------------------
      9.51-      0.80           862          1324.71           1.98       22.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.51-      1.75            86          5162.09           5.89       67.44
      9.51-      1.37           172          3398.96           4.37       51.16
      9.51-      1.20           258          2885.74           3.79       46.12
      9.51-      1.11           344          2662.69           3.45       42.73
      9.51-      1.02           430          2280.07           3.03       37.44
      9.51-      0.96           516          1982.48           2.74       32.95
      9.51-      0.91           602          1774.82           2.51       30.23
      9.51-      0.87           688          1598.72           2.32       27.62
      9.51-      0.83           774          1446.95           2.14       24.94
      9.51-      0.80           862          1324.71           1.98       22.74
------------------------------------------------------------------------------------
      9.51-      0.80           862          1324.71           1.98       22.74
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:36650.457,used system gain:1.0)!

Without outlier rejection...
Rint      0.289; Rsigma      0.249:  data 862  -> merged 415
With outlier rejection (microED)...
Rint      0.281; Rsigma      0.249:  data 856  -> merged 415
Rejected total: 6, method 'ADD' 1, method 'SUB' 5

Completeness
direct cell (a, b, c) = (6.579, 7.501, 19.045), (alpha, beta, gamma) = (90.000, 93.424, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.803792, 9.505697


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

   range              data     theory  redun    '%'       total
  18.94 -    1.79       39      104     2.03    37.50       79
   1.79 -    1.40       44      104     1.95    42.31       86
   1.39 -    1.21       43      104     2.02    41.35       87
   1.21 -    1.09       45      104     2.11    43.27       95
   1.09 -    1.02       39      104     2.15    37.50       84
   1.02 -    0.95       47      104     1.98    45.19       93
   0.95 -    0.90       42      104     2.02    40.38       85
   0.90 -    0.86       39      104     2.08    37.50       81
   0.86 -    0.83       44      104     2.11    42.31       93
   0.83 -    0.80       34      111     2.21    30.63       75
 ---------------------------------------------------------------
  18.94 -    0.80      416     1047     2.06    39.73      858
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 14:55:28 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: 

   6.564209   7.560680  18.939488  89.9400  93.4779  90.7674 

     856 Reflections read from file exp_7303_auto.hkl

     356 Reflections used for space-group determination (up to diffraction limit of 1.07A); mean (I/sigma) =    9.42


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


N (total) =           0    177    170    179      0    263    242    236    356


N (int>3sigma) =      0     90    111    101      0    151    142    136    206


Mean intensity =    0.0   27.9   29.4   18.3    0.0   25.1   27.4   29.6   27.9


Mean int/sigma =    0.0    9.4   10.3    8.0    0.0    9.2    9.6    9.7    9.4

Lattice type: I chosen          Volume:       938.15

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

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:       6.564    7.561   10.522  110.86  104.63   90.77 

Niggli form:     a.a =    43.089      b.b =    57.164      c.c =   110.711
                 b.c =   -28.325      a.c =   -17.441      a.b =    -0.665 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.713    MONOCLINIC I-lattice R(int) = 0.184 [   181] Vol =    938.1
Cell:    6.564   7.561  18.939   90.06   93.48   89.23    Volume:       938.15
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) = 0.177 [   168] Vol =    469.1
Cell:    6.564   7.561  10.522  110.86  104.63   90.77    Volume:       469.07
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    177    170    179      0    263    236    233    356


N (int>3sigma) =      0     90    111    101      0    151    137    145    206


Mean intensity =    0.0   27.9   29.4   18.3    0.0   25.1   27.8   29.4   27.9


Mean int/sigma =    0.0    9.4   10.3    8.0    0.0    9.2    9.8   10.2    9.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.474 [expected .968 centrosym and .736 non-centrosym]

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


 N        22    33     2
 N I>3s   16     0     2
 <I>    23.9   0.3  12.3
 <I/s>   8.9   0.2   9.0


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.185       18        6.564 7.561 18.939  90.06 93.48 89.23
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.185       18        20.418 7.561 6.564  89.23 112.20 90.30
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.185       18        18.939 7.561 20.418  90.30 161.28 89.94
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.182      165        6.564 7.561 18.939  90.06 93.48 89.23
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.182      165        20.418 7.561 6.564  89.23 112.20 90.30
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.184      181        18.939 7.561 20.418  90.30 161.28 89.94

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  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 I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564209   7.560680  18.939488  90.0600  93.4779  89.2326
ZERR   13.00   0.003844   0.005378   0.003144   0.0427   0.0271   0.0643
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: 6.5787 7.5010 19.0454 90.0000 93.4236 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 862,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 166
Resolution range: ( 9.452 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  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  
-----------------------------------------------------------------------------------------------------------------
     36033-     2737       96       92        46       2.0        8819.16       8.61    0.168    0.166    0.243
      2737-     1111       83       81        41       2.0        1751.79       3.78    0.502    0.488    0.706
      1111-      624       90       90        41       2.2         825.07       2.43    0.569    0.504    0.791
       624-      426       82       82        41       2.0         501.78       1.70    0.511    0.471    0.688
       426-      274       94       94        41       2.3         347.98       1.18    0.673    0.600    0.980
       274-      134       84       84        41       2.0         203.36       0.78    0.648    0.599    0.938
       134-       74       83       83        41       2.0          98.95       0.45    0.688    0.637    1.070
        74-       24       87       87        41       2.1          52.41       0.26    0.741    0.692    1.477
        24-       -5       83       83        41       2.0          11.06       0.09    0.969    0.878    6.773
        -5-     -135       80       80        41       2.0         -38.42      -0.18    0.682    0.612    0.000
-----------------------------------------------------------------------------------------------------------------
     36033-     -135      862      856       415       2.1        1319.01       1.97    0.281    0.268    0.396
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.51- 1.79       78       77       38                2.0        5620.97      6.22     0.092    0.089    0.133    0.955
  1.79- 1.40       89       86       44                2.0        1635.23      2.90     0.345    0.345    0.492    0.458
  1.40- 1.22       81       80       39                2.1        1879.06      2.56     0.246    0.233    0.335    0.921
  1.22- 1.10       98       98       47                2.1        1847.35      2.42     0.343    0.336    0.482    0.699
  1.10- 1.02       80       80       37                2.2         781.36      1.37     0.425    0.409    0.596    0.789
  1.02- 0.96       92       92       46                2.0         468.99      1.24     0.513    0.490    0.738    0.535
  0.96- 0.91       86       85       42                2.0         535.61      1.13     0.636    0.590    0.933    0.369
  0.91- 0.87       75       75       36                2.1         397.55      1.03     0.647    0.581    0.931    0.038
  0.87- 0.83       95       95       46                2.1         224.19      0.68     0.706    0.662    1.180   -0.007
  0.83- 0.80       88       88       40                2.2         249.58      0.64     0.716    0.601    1.086    0.003
--------------------------------------------------------------------------------------------------------------------------
  9.51- 0.80      862      856      415                2.1        1319.01      1.97     0.281    0.268    0.396    0.854
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.51- 1.79       77      102       38    37.3        2.0        5620.97      9.04     0.092    0.089    0.133    0.955
  1.79- 1.40       86      102       44    43.1        2.0        1635.23      4.19     0.345    0.345    0.492    0.458
  1.40- 1.22       80      102       39    38.2        2.1        1879.06      3.94     0.246    0.233    0.335    0.921
  1.22- 1.10       98      102       47    46.1        2.1        1847.35      3.65     0.343    0.336    0.482    0.699
  1.10- 1.02       80      102       37    36.3        2.2         781.36      2.18     0.425    0.409    0.596    0.789
  1.02- 0.96       92      102       46    45.1        2.0         468.99      1.92     0.513    0.490    0.738    0.535
  0.96- 0.91       85      102       42    41.2        2.0         535.61      1.83     0.636    0.590    0.933    0.369
  0.91- 0.87       75      102       36    35.3        2.1         397.55      1.72     0.647    0.581    0.931    0.038
  0.87- 0.83       95      102       46    45.1        2.1         224.19      1.09     0.706    0.662    1.180   -0.007
  0.83- 0.80       88      110       40    36.4        2.2         249.58      1.18     0.716    0.601    1.086    0.003
--------------------------------------------------------------------------------------------------------------------------
  9.51- 0.80      856     1028      415    40.4        2.1        1319.01      3.00     0.281    0.268    0.396    0.854
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 856 reflections on 171 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1722 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: 1403 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 14:55:31 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: 6.56421 7.56068 18.93949 89.94005 93.47790 90.76745
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"
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 14:55:56 2024)
ID: 16048; threads 61; handles 1565; mem 758088.00 (6121844.00)kB; time: 3d 3h 0m 1s

MEMORY INFO: Memory PF:14215.0, Ph:10785.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:740.4,peak PF: 969.8, WS: 355.7, 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!
 

Process information (Thu Sep 19 14:55:57 2024)
ID: 16048; threads 61; handles 1566; mem 781804.00 (6120384.00)kB; time: 3d 3h 0m 1s

MEMORY INFO: Memory PF:14240.0, Ph:10805.0, V:5976.0;  
MEMORY INFO: Process info - Handles: 1564, Memory: PF:763.5,peak PF: 969.8, WS: 378.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:180.0 (#36)
MEMORY INFO: Tracker: RED 177.5 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 14:55:57 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 14:55:57 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: 1893 peaks in the peak location table
1893 peak locations are merged to 494 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 494 unindexed peaks to the CrysAlis peak table (494 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:56:06 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
385 peak differences on 257 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750566!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  2:   2 88(sub) 105(all), mC(39, 2)   28.18    7.49   22.36  89.97 100.26  89.65 pr:   2321.80, r:    4643.61
UM TTTSOLUTION  3:   3 96(sub) 105(all), aP(31, 0)    6.60   10.49   14.93  69.80  89.38  75.16 pr:    933.84, r:     933.84
UM TTTSOLUTION  4:   4 75(sub) 101(all), mP(33, 1)    6.56    7.49   37.95  89.76  93.64  90.43 pr:   1858.61, r:    1858.61
UM TTTSOLUTION  5:   5 84(sub) 99(all), aP(44, 0)   14.63   14.77   26.69  93.74 105.21  95.63 pr:   5514.56, r:    5514.56
UM TTTSOLUTION  6:   6 77(sub) 86(all), aP(44, 0)   14.68   14.87   22.96 106.20  99.93  96.50 pr:   4670.21, r:    4670.21
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.57     7.48    18.96    89.71    93.70    90.22 prim:    464.76, red:     929.52
UM TTTSOLUTION  1:   7 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  2:   8 88(sub) 105(all), mC(39, 2)   28.18    7.49   22.36  89.97 100.26  89.65 pr:   2321.80, r:    4643.61
UM TTTSOLUTION  3:   9 96(sub) 105(all), aP(31, 0)    6.60   10.49   14.93  69.80  89.38  75.16 pr:    933.84, r:     933.84
UM TTTSOLUTION  4:  10 75(sub) 101(all), mP(33, 1)    6.56    7.49   37.95  89.76  93.64  90.43 pr:   1858.61, r:    1858.61
UM TTTSOLUTION  5:  11 84(sub) 99(all), aP(44, 0)   14.63   14.77   26.69  93.74 105.21  95.63 pr:   5514.56, r:    5514.56
UM TTTSOLUTION  6:  12 77(sub) 86(all), aP(44, 0)   14.68   14.87   22.96 106.20  99.93  96.50 pr:   4670.21, r:    4670.21
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.57     7.48    18.96    89.71    93.70    90.22 prim:    464.76, red:     929.52
UM TTTSOLUTION  1:  13 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  2:  14 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  3:  15 88(sub) 105(all), mC(39, 2)   28.18    7.49   22.36  89.97 100.26  89.65 pr:   2321.80, r:    4643.61
UM TTTSOLUTION  4:  16 95(sub) 105(all), aP(31, 0)    9.87   11.12   13.69  74.48  76.38  87.95 pr:   1406.60, r:    1406.60
UM TTTSOLUTION  5:  17 75(sub) 101(all), mP(33, 1)    6.56    7.49   37.95  89.76  93.64  90.43 pr:   1858.61, r:    1858.61
UM TTTSOLUTION  6:  18 84(sub) 99(all), aP(44, 0)   14.63   14.77   26.69  93.74 105.21  95.63 pr:   5514.56, r:    5514.56
UM TTTSOLUTION  7:  19 71(sub) 87(all), mC(27, 2)   19.66    7.50   44.76  90.48  99.18  89.82 pr:   3255.88, r:    6511.75
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.57     7.48    18.96    89.71    93.70    90.22 prim:    464.76, red:     929.52
UM TTTSOLUTION  1:  20 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  2:  21 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  3:  22 88(sub) 105(all), mC(39, 2)   28.18    7.49   22.36  89.97 100.26  89.65 pr:   2321.80, r:    4643.61
UM TTTSOLUTION  4:  23 87(sub) 102(all), mI(25, 2)    6.57   22.44   18.98  89.52  93.71  90.25 pr:   1395.68, r:    2791.36
UM TTTSOLUTION  5:  24 75(sub) 101(all), mP(33, 1)    6.56    7.49   37.95  89.76  93.64  90.43 pr:   1858.61, r:    1858.61
UM TTTSOLUTION  6:  25 84(sub) 101(all), aP(31, 0)   14.90   15.13   30.15  81.69  77.61  78.12 pr:   6460.39, r:    6460.39
UM TTTSOLUTION  7:  26 84(sub) 99(all), aP(44, 0)   14.63   14.77   26.69  93.74 105.21  95.63 pr:   5514.56, r:    5514.56
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.57     7.48    18.96    89.71    93.70    90.22 prim:    464.76, red:     929.52
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  2:  28 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  3:  29 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  4:  30 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
UM TTTSOLUTION  5:  31 79(sub) 105(all), mC(27, 2)   19.75    7.43   26.22  90.01 105.88  89.94 pr:   1850.82, r:    3701.64
UM TTTSOLUTION  6:  32 88(sub) 105(all), mC(39, 2)   28.18    7.49   22.36  89.97 100.26  89.65 pr:   2321.80, r:    4643.61
UM TTTSOLUTION  7:  33 83(sub) 104(all), aP(31, 0)   10.86   18.72   23.33  86.83  76.79  86.14 pr:   4603.67, r:    4603.67
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.57     7.48    18.96    89.71    93.70    90.22 prim:    464.76, red:     929.52
UM TTTSOLUTION  1:  34 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  2:  35 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  3:  36 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  4:  37 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
UM TTTSOLUTION  5:  38 79(sub) 105(all), mC(27, 2)   19.75    7.43   26.22  90.01 105.88  89.94 pr:   1850.82, r:    3701.64
UM TTTSOLUTION  6:  39 88(sub) 105(all), mC(39, 2)   28.18    7.49   22.36  89.97 100.26  89.65 pr:   2321.80, r:    4643.61
UM TTTSOLUTION  7:  40 83(sub) 104(all), aP(31, 0)   10.86   18.72   23.33  86.83  76.79  86.14 pr:   4603.67, r:    4603.67
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.57     7.48    18.96    89.71    93.70    90.22 prim:    464.76, red:     929.52
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 93(sub) 120(all), aP(44, 0)   13.73   14.59   21.23  91.19  98.89  91.79 pr:   4199.37, r:    4199.37
UM TTTSOLUTION  2:  42 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  3:  43 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  4:  44 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  5:  45 104(sub) 106(all), mI(27, 2)   19.72    7.47   18.96  90.32  93.81  89.84 pr:   1393.99, r:    2787.97
UM TTTSOLUTION  6:  46 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
UM TTTSOLUTION  7:  47 79(sub) 105(all), mC(27, 2)   19.75    7.43   26.22  90.01 105.88  89.94 pr:   1850.82, r:    3701.64
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(44, 0):    13.73    14.59    21.23    91.19    98.89    91.79 prim:   4199.37, red:    4199.37
UM TTTSOLUTION  1:  48 93(sub) 120(all), aP(44, 0)   13.73   14.59   21.23  91.19  98.89  91.79 pr:   4199.37, r:    4199.37
UM TTTSOLUTION  2:  49 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  3:  50 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  4:  51 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  5:  52 104(sub) 106(all), mI(27, 2)   19.72    7.47   18.96  90.32  93.81  89.84 pr:   1393.99, r:    2787.97
UM TTTSOLUTION  6:  53 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
UM TTTSOLUTION  7:  54 79(sub) 105(all), mC(27, 2)   19.75    7.43   26.22  90.01 105.88  89.94 pr:   1850.82, r:    3701.64
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(44, 0):    13.73    14.59    21.23    91.19    98.89    91.79 prim:   4199.37, red:    4199.37
UM TTTSOLUTION  1:  55 93(sub) 120(all), aP(44, 0)   13.73   14.59   21.23  91.19  98.89  91.79 pr:   4199.37, r:    4199.37
UM TTTSOLUTION  2:  56 94(sub) 110(all), aP(44, 0)   10.87   13.12   21.18  97.06  92.77 110.95 pr:   2785.63, r:    2785.63
UM TTTSOLUTION  3:  57 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  4:  58 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  5:  59 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  6:  60 104(sub) 106(all), mI(27, 2)   19.72    7.47   18.96  90.32  93.81  89.84 pr:   1393.99, r:    2787.97
UM TTTSOLUTION  7:  61 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(44, 0):    13.73    14.59    21.23    91.19    98.89    91.79 prim:   4199.37, red:    4199.37
UM TTTSOLUTION  1:  62 93(sub) 120(all), aP(44, 0)   13.73   14.59   21.23  91.19  98.89  91.79 pr:   4199.37, r:    4199.37
UM TTTSOLUTION  2:  63 94(sub) 110(all), aP(44, 0)   10.87   13.12   21.18  97.06  92.77 110.95 pr:   2785.63, r:    2785.63
UM TTTSOLUTION  3:  64 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  4:  65 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  5:  66 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  6:  67 104(sub) 106(all), mI(27, 2)   19.72    7.47   18.96  90.32  93.81  89.84 pr:   1393.99, r:    2787.97
UM TTTSOLUTION  7:  68 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(44, 0):    13.73    14.59    21.23    91.19    98.89    91.79 prim:   4199.37, red:    4199.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  69 93(sub) 120(all), aP(44, 0)   13.73   14.59   21.23  91.19  98.89  91.79 pr:   4199.37, r:    4199.37
UM TTTSOLUTION  2:  70 94(sub) 110(all), aP(44, 0)   10.87   13.12   21.18  97.06  92.77 110.95 pr:   2785.63, r:    2785.63
UM TTTSOLUTION  3:  71 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  4:  72 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  5:  73 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  6:  74 104(sub) 106(all), mI(27, 2)   19.72    7.47   18.96  90.32  93.81  89.84 pr:   1393.99, r:    2787.97
UM TTTSOLUTION  7:  75 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(44, 0):    13.73    14.59    21.23    91.19    98.89    91.79 prim:   4199.37, red:    4199.37
UM TTTSOLUTION  1:  76 93(sub) 120(all), aP(44, 0)   13.73   14.59   21.23  91.19  98.89  91.79 pr:   4199.37, r:    4199.37
UM TTTSOLUTION  2:  77 94(sub) 110(all), aP(44, 0)   10.87   13.12   21.18  97.06  92.77 110.95 pr:   2785.63, r:    2785.63
UM TTTSOLUTION  3:  78 94(sub) 109(all), aP(44, 0)   10.88   23.38   24.55  96.36  92.57 102.81 pr:   6034.38, r:    6034.38
UM TTTSOLUTION  4:  79 100(sub) 107(all), mC(39, 2)   19.68    7.49   13.14  89.42 105.52  89.73 pr:    932.57, r:    1865.13
UM TTTSOLUTION  5:  80 99(sub) 106(all), mI(41, 2)    6.57    7.48   18.96  89.71  93.70  90.22 pr:    464.76, r:     929.52
UM TTTSOLUTION  6:  81 104(sub) 106(all), mI(27, 2)   19.72    7.47   18.96  90.32  93.81  89.84 pr:   1393.99, r:    2787.97
UM TTTSOLUTION  7:  82 84(sub) 106(all), aP(31, 0)   14.64   22.30   23.41  81.55  87.56  80.64 pr:   7460.96, r:    7460.96
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(44, 0):    13.73    14.59    21.23    91.19    98.89    91.79 prim:   4199.37, red:    4199.37
Make subset: 0.00003
Make T-vectors: 0.06560
Make unit cell: 0.23815
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 114 obs out of 385 (total:385,skipped:0) (29.61%)
   UB - matrix:
       0.000352    0.000427    0.001166   (  0.000001    0.000002    0.000000 )
      -0.001798    0.000262   -0.000002   (  0.000001    0.000002    0.000000 )
      -0.000262   -0.001647    0.000270   (  0.000002    0.000004    0.000000 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.734(11) 14.573(10) 21.223(19)       
      91.10(7)   98.79(8)   91.89(6)   
      V = 4194(6) 
UB fit with 114 obs out of 385 (total:385,skipped:0) (29.61%)
   UB - matrix:
       0.000352    0.000425    0.001166   (  0.000001    0.000001    0.000001 )
      -0.001797    0.000261   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000264   -0.001650    0.000270   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.734(11) 14.573(10) 21.223(19)       
      91.10(7)   98.79(8)   91.89(6)   
      V = 4194(6) 
UB fit with 120 obs out of 385 (total:385,skipped:0) (31.17%)
   UB - matrix:
       0.000353    0.000424    0.001167   (  0.000001    0.000001    0.000001 )
      -0.001795    0.000262    0.000001   (  0.000001    0.000001    0.000002 )
      -0.000263   -0.001650    0.000270   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.746(11) 14.570(10) 21.21(2)       
      91.08(7)   98.74(8)   91.85(6) 
      V = 4196(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 114 obs out of 385 (total:385,skipped:0) (29.61%)
   UB - matrix:
       0.000352    0.000425    0.001166   (  0.000001    0.000001    0.000001 )
      -0.001797    0.000261   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000264   -0.001650    0.000270   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      13.734(11) 14.573(10) 21.223(19)       
      91.10(7)   98.79(8)   91.89(6)   
      V = 4194(6) 
   UB - matrix:
       0.000353    0.000424    0.001167   (  0.000001    0.000001    0.000001 )
      -0.001795    0.000262    0.000001   (  0.000001    0.000001    0.000002 )
      -0.000263   -0.001650    0.000270   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 385 (total:385,skipped:0) (31.17%)
    unit cell:
      13.746(11) 14.570(10) 21.21(2)       
      91.08(7)   98.74(8)   91.85(6) 
      V = 4196(6) 
   UB - matrix:
       0.000353    0.000425    0.001167   (  0.000001    0.000001    0.000001 )
      -0.001797    0.000263    0.000001   (  0.000001    0.000001    0.000001 )
      -0.000264   -0.001653    0.000266   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 239 obs out of 494 (total:494,skipped:0) (48.38%)
    unit cell:
      13.736(9) 14.552(11) 21.230(19)       
      91.27(8)  98.76(7)   91.85(6)   
      V = 4190(5) 
   UB - matrix:
       0.000353    0.000425    0.001166   (  0.000001    0.000001    0.000001 )
      -0.001797    0.000263    0.000001   (  0.000001    0.000001    0.000001 )
      -0.000265   -0.001653    0.000265   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 236 obs out of 494 (total:494,skipped:0) (47.77%)
    unit cell:
      13.736(9) 14.548(11) 21.246(19)       
      91.31(8)  98.77(7)   91.85(6)   
      V = 4192(5) 
   UB - matrix:
       0.000353    0.000425    0.001166   (  0.000001    0.000001    0.000001 )
      -0.001797    0.000263    0.000001   (  0.000001    0.000001    0.000001 )
      -0.000265   -0.001653    0.000264   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000003    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    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 237 obs out of 494 (total:494,skipped:0) (47.98%)
    unit cell:
      13.736(9) 14.549(11) 21.257(18)       
      91.35(8)  98.78(7)   91.84(6)   
      V = 4195(5) 
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: MODEL REFINEMENT (Thu Sep 19 14:56:06 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 14:56:06 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
385 peak differences on 257 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750566!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best 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 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  2:   2 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  3:   3 79(sub) 101(all), aP(31, 0)   15.07   18.75   22.83  67.36  86.77  87.16 pr:   5943.24, r:    5943.24
UM TTTSOLUTION  4:   4 75(sub) 99(all), aP(31, 0)   14.88   17.36   19.81  71.26  72.20  86.76 pr:   4607.92, r:    4607.92
UM TTTSOLUTION  5:   5 73(sub) 99(all), aP(31, 0)   18.94   19.95   22.86  69.67  67.07  87.41 pr:   7415.01, r:    7415.01
UM TTTSOLUTION  6:   6 84(sub) 97(all), aP(31, 0)    9.94   10.00   10.38  85.23  64.84  83.11 pr:    926.81, r:     926.81
UM TTTSOLUTION  7:   7 96(sub) 96(all), aP(44, 0)   10.49   14.56   14.93 104.37 110.36 108.68 pr:   1851.28, r:    1851.28
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(31, 0):    13.72    14.54    14.92    75.35    74.33    83.98 prim:   2771.07, red:    2771.07
UM TTTSOLUTION  1:   8 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  2:   9 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  3:  10 79(sub) 101(all), aP(31, 0)   15.07   18.75   22.83  67.36  86.77  87.16 pr:   5943.24, r:    5943.24
UM TTTSOLUTION  4:  11 75(sub) 99(all), aP(31, 0)   14.88   17.36   19.81  71.26  72.20  86.76 pr:   4607.92, r:    4607.92
UM TTTSOLUTION  5:  12 73(sub) 99(all), aP(31, 0)   18.94   19.95   22.86  69.67  67.07  87.41 pr:   7415.01, r:    7415.01
UM TTTSOLUTION  6:  13 84(sub) 97(all), aP(31, 0)    9.94   10.00   10.38  85.23  64.84  83.11 pr:    926.81, r:     926.81
UM TTTSOLUTION  7:  14 96(sub) 96(all), aP(44, 0)   10.49   14.56   14.93 104.37 110.36 108.68 pr:   1851.28, r:    1851.28
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(31, 0):    13.72    14.54    14.92    75.35    74.33    83.98 prim:   2771.07, red:    2771.07
UM TTTSOLUTION  1:  15 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  2:  16 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  3:  17 79(sub) 101(all), aP(31, 0)   15.07   18.75   22.83  67.36  86.77  87.16 pr:   5943.24, r:    5943.24
UM TTTSOLUTION  4:  18 73(sub) 99(all), aP(31, 0)   18.94   19.95   22.86  69.67  67.07  87.41 pr:   7415.01, r:    7415.01
UM TTTSOLUTION  5:  19 84(sub) 97(all), aP(31, 0)    9.94   10.00   10.38  85.23  64.84  83.11 pr:    926.81, r:     926.81
UM TTTSOLUTION  6:  20 92(sub) 97(all), aP(31, 0)   14.52   14.87   22.84  73.93  76.59  61.66 pr:   4142.85, r:    4142.85
UM TTTSOLUTION  7:  21 92(sub) 97(all), aP(44, 0)   14.61   14.90   22.82 106.13 100.95  94.68 pr:   4638.09, r:    4638.09
Peak table: 385(sub) 385(all)
Best cell:    93 indexed, Niggli aP(31, 0):    13.72    14.54    14.92    75.35    74.33    83.98 prim:   2771.07, red:    2771.07
UM TTTSOLUTION  1:  22 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  23 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  3:  24 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  25 101(sub) 102(all), aP(31, 0)    9.92   10.90   13.74  74.72  76.05  88.44 pr:   1390.62, r:    1390.62
UM TTTSOLUTION  5:  26 73(sub) 99(all), aP(31, 0)   18.94   19.95   22.86  69.67  67.07  87.41 pr:   7415.01, r:    7415.01
UM TTTSOLUTION  6:  27 84(sub) 97(all), aP(31, 0)    9.94   10.00   10.38  85.23  64.84  83.11 pr:    926.81, r:     926.81
UM TTTSOLUTION  7:  28 93(sub) 97(all), aP(31, 0)   10.52   14.57   14.88  61.95  69.37  71.61 pr:   1852.20, r:    1852.20
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTTSOLUTION  1:  29 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  30 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  3:  31 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  4:  32 94(sub) 103(all), aP(44, 0)   13.85   14.55   14.85 118.14 110.13  96.01 pr:   2346.94, r:    2346.94
UM TTTSOLUTION  5:  33 101(sub) 102(all), aP(31, 0)    9.92   10.90   13.74  74.72  76.05  88.44 pr:   1390.62, r:    1390.62
UM TTTSOLUTION  6:  34 73(sub) 99(all), aP(31, 0)   18.94   19.95   22.86  69.67  67.07  87.41 pr:   7415.01, r:    7415.01
UM TTTSOLUTION  7:  35 78(sub) 98(all), aP(44, 0)    9.93   13.75   25.03  92.87  98.54 104.01 pr:   3266.03, r:    3266.03
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTTSOLUTION  1:  36 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  37 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  3:  38 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  4:  39 94(sub) 103(all), aP(44, 0)   13.85   14.55   14.85 118.14 110.13  96.01 pr:   2346.94, r:    2346.94
UM TTTSOLUTION  5:  40 101(sub) 102(all), aP(31, 0)    9.92   10.90   13.74  74.72  76.05  88.44 pr:   1390.62, r:    1390.62
UM TTTSOLUTION  6:  41 85(sub) 99(all), aP(44, 0)   10.03   18.96   21.51 113.23  95.44  92.57 pr:   3726.05, r:    3726.05
UM TTTSOLUTION  7:  42 78(sub) 98(all), aP(44, 0)    9.93   13.75   25.03  92.87  98.54 104.01 pr:   3266.03, r:    3266.03
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTTSOLUTION  1:  43 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  44 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  3:  45 71(sub) 103(all), aP(44, 0)   15.12   23.32   29.09 111.34 102.68  90.77 pr:   9268.10, r:    9268.10
UM TTTSOLUTION  4:  46 94(sub) 103(all), aP(44, 0)   13.85   14.55   14.85 118.14 110.13  96.01 pr:   2346.94, r:    2346.94
UM TTTSOLUTION  5:  47 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  6:  48 101(sub) 102(all), aP(31, 0)    9.92   10.90   13.74  74.72  76.05  88.44 pr:   1390.62, r:    1390.62
UM TTTSOLUTION  7:  49 85(sub) 99(all), aP(44, 0)   10.03   18.96   21.51 113.23  95.44  92.57 pr:   3726.05, r:    3726.05
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  51 100(sub) 105(all), aP(31, 0)   14.91   15.03   21.85  81.75  77.18  78.10 pr:   4645.92, r:    4645.92
UM TTTSOLUTION  3:  52 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  53 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  5:  54 91(sub) 102(all), mC(39, 2)   19.66    7.47   13.13  89.37 105.71  89.77 pr:    928.21, r:    1856.42
UM TTTSOLUTION  6:  55 85(sub) 99(all), aP(44, 0)   10.03   18.96   21.51 113.23  95.44  92.57 pr:   3726.05, r:    3726.05
UM TTTSOLUTION  7:  56 89(sub) 98(all), aP(44, 0)   14.90   15.06   20.42  97.60 107.40 102.10 pr:   4180.20, r:    4180.20
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTTSOLUTION  1:  57 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  58 100(sub) 105(all), aP(31, 0)   14.91   15.03   21.85  81.75  77.18  78.10 pr:   4645.92, r:    4645.92
UM TTTSOLUTION  3:  59 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  60 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  5:  61 91(sub) 102(all), mC(39, 2)   19.66    7.47   13.13  89.37 105.71  89.77 pr:    928.21, r:    1856.42
UM TTTSOLUTION  6:  62 85(sub) 99(all), aP(44, 0)   10.03   18.96   21.51 113.23  95.44  92.57 pr:   3726.05, r:    3726.05
UM TTTSOLUTION  7:  63 89(sub) 98(all), aP(44, 0)   14.90   15.06   20.42  97.60 107.40 102.10 pr:   4180.20, r:    4180.20
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  65 100(sub) 105(all), aP(31, 0)   14.91   15.03   21.85  81.75  77.18  78.10 pr:   4645.92, r:    4645.92
UM TTTSOLUTION  3:  66 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  67 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  5:  68 91(sub) 102(all), mC(39, 2)   19.66    7.47   13.13  89.37 105.71  89.77 pr:    928.21, r:    1856.42
UM TTTSOLUTION  6:  69 86(sub) 101(all), aP(44, 0)    6.57   14.80   20.36 107.71  92.94 100.23 pr:   1844.46, r:    1844.46
UM TTTSOLUTION  7:  70 85(sub) 99(all), aP(44, 0)   10.03   18.96   21.51 113.23  95.44  92.57 pr:   3726.05, r:    3726.05
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTTSOLUTION  1:  71 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  72 100(sub) 105(all), aP(31, 0)   14.91   15.03   21.85  81.75  77.18  78.10 pr:   4645.92, r:    4645.92
UM TTTSOLUTION  3:  73 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  74 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  5:  75 91(sub) 102(all), mC(39, 2)   19.66    7.47   13.13  89.37 105.71  89.77 pr:    928.21, r:    1856.42
UM TTTSOLUTION  6:  76 86(sub) 101(all), aP(44, 0)    6.57   14.80   20.36 107.71  92.94 100.23 pr:   1844.46, r:    1844.46
UM TTTSOLUTION  7:  77 93(sub) 101(all), aP(44, 0)   14.89   15.03   20.37  97.35 107.64 101.99 pr:   4158.56, r:    4158.56
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  79 100(sub) 105(all), aP(31, 0)   14.91   15.03   21.85  81.75  77.18  78.10 pr:   4645.92, r:    4645.92
UM TTTSOLUTION  3:  80 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  81 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  5:  82 91(sub) 102(all), mC(39, 2)   19.66    7.47   13.13  89.37 105.71  89.77 pr:    928.21, r:    1856.42
UM TTTSOLUTION  6:  83 86(sub) 101(all), aP(44, 0)    6.57   14.80   20.36 107.71  92.94 100.23 pr:   1844.46, r:    1844.46
UM TTTSOLUTION  7:  84 93(sub) 101(all), aP(44, 0)   14.89   15.03   20.37  97.35 107.64 101.99 pr:   4158.56, r:    4158.56
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
UM TTTSOLUTION  1:  85 99(sub) 101(all), mI(41, 2)    6.58    7.47   18.93  90.17  93.45  89.44 pr:    463.90, r:     927.80
UM TTTSOLUTION  2:  86 100(sub) 105(all), aP(31, 0)   14.91   15.03   21.85  81.75  77.18  78.10 pr:   4645.92, r:    4645.92
UM TTTSOLUTION  3:  87 93(sub) 103(all), aP(31, 0)   13.72   14.54   14.92  75.35  74.33  83.98 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  4:  88 89(sub) 102(all), aP(31, 0)   14.56   14.91   17.36  87.37  78.95  61.97 pr:   3261.56, r:    3261.56
UM TTTSOLUTION  5:  89 91(sub) 102(all), mC(39, 2)   19.66    7.47   13.13  89.37 105.71  89.77 pr:    928.21, r:    1856.42
UM TTTSOLUTION  6:  90 86(sub) 101(all), aP(44, 0)    6.57   14.80   20.36 107.71  92.94 100.23 pr:   1844.46, r:    1844.46
UM TTTSOLUTION  7:  91 93(sub) 101(all), aP(44, 0)   14.89   15.03   20.37  97.35 107.64 101.99 pr:   4158.56, r:    4158.56
Peak table: 385(sub) 385(all)
Best cell:    99 indexed, Niggli mI(41, 2):     6.58     7.47    18.93    90.17    93.45    89.44 prim:    463.90, red:     927.80
Make subset: 0.00002
Make T-vectors: 0.05937
Make unit cell: 0.26595
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 103 obs out of 385 (total:385,skipped:0) (26.75%)
   UB - matrix:
       0.001211   -0.002272    0.001246   (  0.000001    0.000001    0.000001 )
      -0.001260    0.002040    0.002060   (  0.000001    0.000001    0.000001 )
      -0.003565   -0.001940   -0.001124   (  0.000001    0.000001    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:
        6.564(8)   7.490(12) 10.525(14)       
      110.96(13) 104.64(11)  90.52(12)  
      V = 465(1) 
UB fit with 103 obs out of 385 (total:385,skipped:0) (26.75%)
   UB - matrix:
       0.001202   -0.002266    0.001241   (  0.000004    0.000006    0.000002 )
      -0.001268    0.002043    0.002061   (  0.000004    0.000006    0.000002 )
      -0.003572   -0.001931   -0.001125   (  0.000005    0.000007    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:
        6.564(8)   7.490(12) 10.525(14)       
      110.96(13) 104.64(11)  90.52(12)  
      V = 465(1) 
UB fit with 103 obs out of 385 (total:385,skipped:0) (26.75%)
   UB - matrix:
       0.001202   -0.002266    0.001241   (  0.000004    0.000006    0.000002 )
      -0.001268    0.002043    0.002061   (  0.000004    0.000006    0.000002 )
      -0.003572   -0.001931   -0.001125   (  0.000005    0.000007    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:
        6.564(8)   7.490(12) 10.525(14)       
      110.96(13) 104.64(11)  90.52(12)  
      V = 465(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 103 obs out of 385 (total:385,skipped:0) (26.75%)
   UB - matrix:
       0.001202   -0.002266    0.001241   (  0.000004    0.000006    0.000002 )
      -0.001268    0.002043    0.002061   (  0.000004    0.000006    0.000002 )
      -0.003572   -0.001931   -0.001125   (  0.000005    0.000007    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:
        6.564(8)   7.490(12) 10.525(14)       
      110.96(13) 104.64(11)  90.52(12)  
      V = 465(1) 
   No constraint
   UB - matrix:
      -0.000582    0.002887    0.000621   (  0.000004    0.000007    0.000001 )
       0.002300   -0.001013    0.001030   (  0.000003    0.000005    0.000001 )
       0.003007    0.001369   -0.000561   (  0.000002    0.000004    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:
      -0.000582    0.002887    0.000621   (  0.000004    0.000007    0.000001 )
       0.002300   -0.001013    0.001030   (  0.000003    0.000005    0.000001 )
       0.003007    0.001369   -0.000561   (  0.000002    0.000004    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 101 obs out of 385 (total:385,skipped:0) (26.23%)
    unit cell:
       6.566(5)  7.490(11) 18.954(19)       
      89.73(10) 93.61(7)   90.50(9)   
      V = 930(2) 
    unit cell:
       6.563(4)  7.47(2) 19.019(11)       
      90.0      93.40(6) 90.0       
      V = 930(3) 
   No constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 )
   Constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 243 obs out of 494 (total:494,skipped:0) (49.19%)
    unit cell:
       6.559(5)  7.502(8) 18.949(14)       
      89.51(7)  93.60(6)  90.25(7)   
      V = 930(1) 
    unit cell:
       6.571(4)  7.456(19) 19.024(11)       
      90.0      93.46(5)   90.0       
      V = 930(2) 
   No constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 )
   Constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 243 obs out of 494 (total:494,skipped:0) (49.19%)
    unit cell:
       6.559(5)  7.502(8) 18.949(14)       
      89.51(7)  93.60(6)  90.25(7)   
      V = 930(1) 
    unit cell:
       6.571(4)  7.456(19) 19.024(11)       
      90.0      93.46(5)   90.0       
      V = 930(2) 
   No constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 )
   Constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 243 obs out of 494 (total:494,skipped:0) (49.19%)
    unit cell:
       6.559(5)  7.502(8) 18.949(14)       
      89.51(7)  93.60(6)  90.25(7)   
      V = 930(1) 
    unit cell:
       6.571(4)  7.456(19) 19.024(11)       
      90.0      93.46(5)   90.0       
      V = 930(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 14:56:07 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 14:56:07 2024)
*******************************************************************************************************

Bravais lattice type: I
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
1893 peak locations are merged to 494 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 494 unindexed peaks to the CrysAlis peak table (494 with profile info)

   No constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 )
   Constraint
   UB - matrix:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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 243 obs out of 494 (total:494,skipped:0) (49.19%)
    unit cell:
       6.559(5)  7.502(8) 18.949(14)       
      89.51(7)  93.60(6)  90.25(7)   
      V = 930(1) 
    unit cell:
       6.571(4)  7.456(19) 19.024(11)       
      90.0      93.46(5)   90.0       
      V = 930(2) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	49.190 %(243/494)

       6.559(5)  7.502(8) 18.949(14)       
      89.51(7)  93.60(6)  90.25(7)   
      V = 930(1) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 14:56:07 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 14:56:09 2024)
ID: 16048; threads 61; handles 1567; mem 782060.00 (6122104.00)kB; time: 3d 3h 0m 13s

MEMORY INFO: Memory PF:14251.0, Ph:10832.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1565, Memory: PF:762.4,peak PF: 969.8, WS: 378.0, 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!
 
MEMORY INFO: Memory PF:14253.0, Ph:10834.0, V:5980.0;  
MEMORY INFO: Process info - Handles: 1566, Memory: PF:764.2,peak PF: 969.8, WS: 379.8, 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 14:56:09 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:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    0.000005    0.000001 )
      6.55867 (    0.00484 )     7.50175 (    0.00771 )    18.94926 (    0.01417 )
     89.50815 (    0.07176 )    93.60299 (    0.06099 )    90.25241 (    0.07323 )
  V =       930.45
Selected cell (from UM rr/UM ttt/UM f):
41     6.5587     7.5017    18.9493    89.5081    93.6030    90.2524         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.55867 7.50175 18.94926 89.50815 93.60299 90.25241
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 14:56:09 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:
      -0.000581    0.002882    0.000619   (  0.000002    0.000004    0.000001 )
       0.002302   -0.001025    0.001031   (  0.000002    0.000004    0.000001 )
       0.003011    0.001357   -0.000563   (  0.000002    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:
       6.559(5)  7.502(8) 18.949(14)       
      89.51(7)  93.60(6)  90.25(7)   
      V = 930(1) 
    unit cell:
       6.571(4)  7.456(19) 19.024(11)       
      90.0      93.46(5)   90.0       
      V = 930(2) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, 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=369, 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=369, 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=369, 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=369, 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=369, 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=369, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=320, end=369,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_320.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.rpb
PROFFITPEAK info: 2090 peaks in the peak location table
UB fit with 269 obs out of 556 (total:556,skipped:0) (48.38%)
   UB - matrix:
      -0.000586    0.002885    0.000619   (  0.000002    0.000004    0.000001 )
       0.002308   -0.001036    0.001030   (  0.000002    0.000004    0.000001 )
       0.003011    0.001359   -0.000563   (  0.000002    0.000004    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(4)  7.486(7) 18.951(14)       
      89.42(7)  93.61(6)  90.08(7)   
      V = 928(1) 
********************** 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: 556
#indexed refl 271, indexation with best UB: 48.7410%

Lattice: 6.5520 7.4910 18.9514 89.392 93.610 90.097 928.251
Rotation: -139.277 51.657 -104.231

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 271 obs out of 556 (total:556,skipped:0) (48.74%)
   UB - matrix:
      -0.000585    0.002883    0.000619   (  0.000002    0.000004    0.000001 )
       0.002308   -0.001036    0.001030   (  0.000002    0.000004    0.000001 )
       0.003011    0.001359   -0.000563   (  0.000002    0.000004    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(5)  7.491(7) 18.951(14)       
      89.39(7)  93.61(6)  90.10(7)   
      V = 928(1) 
OTKP changes: 187 1 1 1 
OTKP changes: 187 1 1 1 
OTKP changes: 187 1 1 1 
OTKP changes: 186 1 1 1 
   No constraint
   UB - matrix:
      -0.000585    0.002884    0.000620   (  0.000002    0.000003    0.000001 )
       0.002307   -0.001031    0.001031   (  0.000001    0.000002    0.000000 )
       0.003009    0.001366   -0.000562   (  0.000001    0.000002    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:
      -0.000585    0.002884    0.000620   (  0.000002    0.000003    0.000001 )
       0.002307   -0.001031    0.001031   (  0.000001    0.000002    0.000000 )
       0.003009    0.001366   -0.000562   (  0.000001    0.000002    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 )
UB fit with 269 obs out of 556 (total:556,skipped:0) (48.38%)
    unit cell:
       6.556(3)  7.485(6) 18.949(10)       
      89.43(5)  93.67(4)  90.23(5)   
      V = 928.0(10) 
    unit cell:
       6.5710(17)  7.442(7) 19.011(5)       
      90.0        93.51(2)  90.0      
      V = 928.0(10) 
UB fit with 269 obs out of 556 (total:556,skipped:0) (48.38%)
   UB - matrix:
      -0.000585    0.002884    0.000620   (  0.000002    0.000003    0.000001 )
       0.002307   -0.001031    0.001031   (  0.000001    0.000002    0.000000 )
       0.003009    0.001366   -0.000562   (  0.000001    0.000002    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:
       6.556(3)  7.485(6) 18.949(10)       
      89.43(5)  93.67(4)  90.23(5)   
      V = 928.0(10) 
OTKP changes: 186 1 1 1 
OTKP changes: 186 1 1 1 
   No constraint
   UB - matrix:
      -0.000571    0.002812    0.000604   (  0.000002    0.000003    0.000001 )
       0.002249   -0.001005    0.001005   (  0.000001    0.000002    0.000000 )
       0.002933    0.001332   -0.000548   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000014    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:
      -0.000571    0.002812    0.000604   (  0.000002    0.000003    0.000001 )
       0.002249   -0.001005    0.001005   (  0.000001    0.000002    0.000000 )
       0.002933    0.001332   -0.000548   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000014    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 269 obs out of 556 (total:556,skipped:0) (48.38%)
    unit cell:
       6.725(3)  7.677(6) 19.436(10)       
      89.44(5)  93.66(4)  90.23(5)   
      V = 1001(1) 
    unit cell:
       6.7401(18)  7.634(7) 19.499(5)       
      90.0        93.51(2)  90.0      
      V = 1001(1) 
556 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: (-60.000 - 32.250,369 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 2308 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 269 obs out of 556 (total:556,skipped:0) (48.38%)
    unit cell:
       6.725(3)  7.677(6) 19.436(10)       
      89.44(5)  93.66(4)  90.23(5)   
      V = 1001(1) 
    unit cell:
       6.7401(18)  7.634(7) 19.499(5)       
      90.0        93.51(2)  90.0      
      V = 1001(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 271 obs out of 556 (total:556,skipped:0) (48.74%)
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=369, 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=369, 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=369, 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=369, 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=369, 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=369, 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
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=320, end=369,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_320.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.rpb
60 of 446 peaks identified as outliers and rejected
386 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
386 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
386 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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.13- 2.48  |        39    |    0.035 ( 0.009)   |    0.034 ( 0.004)   |    1.356 ( 0.425)   |
  2.48- 1.93  |        39    |    0.037 ( 0.010)   |    0.035 ( 0.003)   |    1.133 ( 0.371)   |
  1.93- 1.64  |        39    |    0.036 ( 0.008)   |    0.034 ( 0.004)   |    1.001 ( 0.367)   |
  1.64- 1.45  |        39    |    0.036 ( 0.003)   |    0.038 ( 0.006)   |    0.886 ( 0.282)   |
  1.44- 1.27  |        39    |    0.037 ( 0.012)   |    0.037 ( 0.009)   |    0.824 ( 0.326)   |
  1.26- 1.15  |        39    |    0.036 ( 0.010)   |    0.036 ( 0.008)   |    0.876 ( 0.379)   |
  1.15- 1.06  |        39    |    0.038 ( 0.011)   |    0.034 ( 0.007)   |    0.926 ( 0.393)   |
  1.06- 0.97  |        39    |    0.040 ( 0.013)   |    0.041 ( 0.017)   |    0.771 ( 0.421)   |
  0.97- 0.91  |        39    |    0.037 ( 0.010)   |    0.038 ( 0.012)   |    0.822 ( 0.446)   |
  0.91- 0.81  |        35    |    0.039 ( 0.016)   |    0.040 ( 0.014)   |    0.890 ( 0.402)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.13- 0.81  |       386    |    0.037 ( 0.011)   |    0.036 ( 0.010)   |    0.949 ( 0.419)   |

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 368 obs out of 386 (total:386,skipped:0) (95.34%)
   UB - matrix:
      -0.000571    0.002815    0.000605   (  0.000001    0.000001    0.000000 )
       0.002249   -0.000998    0.001005   (  0.000001    0.000001    0.000000 )
       0.002934    0.001329   -0.000548   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000014    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:
       6.723(2)  7.678(2) 19.427(5)       
      89.58(2)  93.66(2)  90.25(3)  
      V = 1000.8(5) 
OTKP changes: 367 1 1 1 
OTKP changes: 367 1 1 1 
OTKP changes: 367 1 1 1 
OTKP changes: 367 1 1 1 
OTKP changes: 367 1 1 1 
OTKP changes: 367 1 1 1 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 32.250,369 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 2308 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 367 obs out of 386 (total:386,skipped:0) (95.08%)
    unit cell:
       6.723(2)  7.678(2) 19.427(5)       
      89.58(2)  93.66(2)  90.25(3)  
      V = 1000.8(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 367 obs out of 386 (total:386,skipped:0) (95.08%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, 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=369, 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=369, 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=369, 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=369, 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=369, 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
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=320, end=369,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_320.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.rpb
66 of 470 peaks identified as outliers and rejected
404 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
404 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
404 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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.08- 2.46  |        40    |    0.034 ( 0.006)   |    0.034 ( 0.004)   |    1.253 ( 0.344)   |
  2.46- 1.94  |        40    |    0.036 ( 0.004)   |    0.035 ( 0.004)   |    1.131 ( 0.339)   |
  1.93- 1.68  |        40    |    0.036 ( 0.008)   |    0.035 ( 0.003)   |    1.076 ( 0.343)   |
  1.68- 1.46  |        40    |    0.035 ( 0.004)   |    0.037 ( 0.006)   |    0.852 ( 0.258)   |
  1.45- 1.28  |        40    |    0.036 ( 0.003)   |    0.036 ( 0.006)   |    0.889 ( 0.326)   |
  1.28- 1.15  |        40    |    0.034 ( 0.007)   |    0.034 ( 0.005)   |    0.897 ( 0.323)   |
  1.15- 1.06  |        40    |    0.036 ( 0.008)   |    0.035 ( 0.006)   |    0.856 ( 0.326)   |
  1.06- 0.98  |        40    |    0.040 ( 0.013)   |    0.040 ( 0.018)   |    0.647 ( 0.285)   |
  0.97- 0.91  |        40    |    0.042 ( 0.017)   |    0.039 ( 0.014)   |    0.763 ( 0.435)   |
  0.91- 0.80  |        44    |    0.042 ( 0.017)   |    0.041 ( 0.014)   |    0.884 ( 0.322)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.08- 0.80  |       404    |    0.037 ( 0.011)   |    0.036 ( 0.010)   |    0.924 ( 0.373)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        40    |    0.034 ( 0.006)   |    0.033 ( 0.004)   |    1.264 ( 0.356)   |
  0.6- 0.7  |        40    |    0.036 ( 0.004)   |    0.035 ( 0.004)   |    1.126 ( 0.321)   |
  0.7- 0.9  |        40    |    0.036 ( 0.008)   |    0.035 ( 0.003)   |    1.082 ( 0.340)   |
  0.9- 1.0  |        40    |    0.035 ( 0.004)   |    0.037 ( 0.007)   |    0.856 ( 0.252)   |
  1.0- 1.1  |        40    |    0.036 ( 0.003)   |    0.035 ( 0.005)   |    0.873 ( 0.327)   |
  1.1- 1.2  |        40    |    0.034 ( 0.007)   |    0.034 ( 0.005)   |    0.897 ( 0.323)   |
  1.2- 1.4  |        40    |    0.036 ( 0.008)   |    0.035 ( 0.006)   |    0.844 ( 0.331)   |
  1.4- 1.5  |        40    |    0.039 ( 0.012)   |    0.040 ( 0.018)   |    0.671 ( 0.272)   |
  1.5- 1.6  |        40    |    0.043 ( 0.018)   |    0.039 ( 0.014)   |    0.751 ( 0.448)   |
  1.6- 1.8  |        44    |    0.042 ( 0.017)   |    0.041 ( 0.014)   |    0.884 ( 0.322)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       404    |    0.037 ( 0.011)   |    0.036 ( 0.010)   |    0.924 ( 0.373)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1609 b=0.82
 e2 dimension: a=0.1325 b=0.85
 e3 dimension: a=-0.4087 b=1.45

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:       382 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      5766 lp-corr:        45
Maximum peak integral for reflections I/sig<=  10000 - raw:      5766 lp-corr:        45
PROFFITPEAK - Finished at Thu Sep 19 14:56:20 2024
PROFFITMAIN - Started at Thu Sep 19 14:56:20 2024
OTKP changes: 383 1 1 1 
OTKP changes: 383 1 1 1 
OTKP changes: 383 1 1 1 
OTKP changes: 383 1 1 1 
   No constraint
   UB - matrix:
      -0.000586    0.002885    0.000620   (  0.000001    0.000001    0.000000 )
       0.002305   -0.001024    0.001032   (  0.000001    0.000001    0.000000 )
       0.003010    0.001361   -0.000562   (  0.000001    0.000002    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:
      -0.000586    0.002885    0.000620   (  0.000001    0.000001    0.000000 )
       0.002305   -0.001024    0.001032   (  0.000001    0.000001    0.000000 )
       0.003010    0.001361   -0.000562   (  0.000001    0.000002    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 )
UB fit with 384 obs out of 404 (total:404,skipped:0) (95.05%)
    unit cell:
       6.5557(19)  7.492(3) 18.932(5)       
      89.55(3)    93.64(2)  90.25(3)  
      V = 927.9(5) 
    unit cell:
       6.5689(17)  7.449(7) 18.999(5)       
      90.0        93.52(2)  90.0      
      V = 927.9(9) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 32.250,369 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: 2240 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 384 obs out of 404 (total:404,skipped:0) (95.05%)
    unit cell:
       6.5557(19)  7.492(3) 18.932(5)       
      89.55(3)    93.64(2)  90.25(3)  
      V = 927.9(5) 
    unit cell:
       6.5689(17)  7.449(7) 18.999(5)       
      90.0        93.52(2)  90.0      
      V = 927.9(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 383 obs out of 404 (total:404,skipped:0) (94.80%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003837    0.000013    0.000084   (  0.000001    0.000002    0.000000 )
       0.000000    0.003351   -0.000011   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001326   (  0.000001    0.000001    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:
       0.003837    0.000013    0.000084   (  0.000001    0.000002    0.000000 )
       0.000000    0.003351   -0.000011   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001326   (  0.000001    0.000001    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 )
UB fit with 384 obs out of 404 (total:404,skipped:0) (95.05%)
    unit cell:
       6.5557(16)  7.490(3)  18.932(4)       
      89.55(3)    93.645(18) 90.26(3)  
      V = 927.7(5) 
    unit cell:
       6.5687(16)  7.448(6) 18.998(5)       
      90.0        93.50(2)  90.0      
      V = 927.7(8) 
*** 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=369, 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=369, 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=369, 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=369, 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=369, 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=369, 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
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=369, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=320, end=369,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_320.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_320.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 24 reflections under beam stop or inside a detector rejection region
 49 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:
       0.003837    0.000013    0.000084   (  0.000001    0.000002    0.000000 )
       0.000000    0.003351   -0.000011   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001326   (  0.000001    0.000001    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:
       0.003837    0.000013    0.000084   (  0.000001    0.000002    0.000000 )
       0.000000    0.003351   -0.000011   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001326   (  0.000001    0.000001    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 )
UB fit with 384 obs out of 404 (total:404,skipped:0) (95.05%)
    unit cell:
       6.5557(16)  7.490(3)  18.932(4)       
      89.55(3)    93.645(18) 90.26(3)  
      V = 927.7(5) 
    unit cell:
       6.5687(16)  7.448(6) 18.998(5)       
      90.0        93.50(2)  90.0      
      V = 927.7(8) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Discarded reflections of currently worked up meta piece:
 24 reflections under beam stop or inside a detector rejection region
 49 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
1892 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 14:56:24 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: (-60.000 - 32.250,369 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
19 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-56.0000 max=12936.0000
PROFFIT INFO: signal sum lp corr: min=-0.4369 max=47.0374
PROFFIT INFO: background sum: min=2.0000 max=1202.0000
PROFFIT INFO: background sum sig2: min=40.0000 max=10695.0000
PROFFIT INFO: num of signal pixels: min=51 max=316
PROFFIT INFO: Inet: min=-249.3102 max=47037.3906
PROFFIT INFO: sig(Inet): min=17.1120 max=1017.5504
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=105.09
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      320     671     902    1069    1188    1488    1682    1818    1869    1873    1873
Percent     17.1    35.8    48.2    57.1    63.4    79.4    89.8    97.1    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1892    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         1892    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     47037-      3936           187         10354.27          28.34     100.00
      3932-      1411           187          2344.16          11.36     100.00
      1408-       779           187          1061.57           6.81     100.00
       777-       470           187           610.88           4.62      98.93
       468-       249           187           344.83           2.83      27.27
       248-       133           187           188.65           1.74       3.21
       133-        58           187            91.62           0.97       0.00
        58-        21           187            36.64           0.46       0.00
        21-       -30           187           -10.77          -0.18       0.00
       -30-      -249           190           -73.43          -0.97       0.00
------------------------------------------------------------------------------------
     47037-      -249          1873          1492.33           5.59      42.87
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           187          5728.10          19.36       80.21
      1.73-      1.37           187          2105.05           8.21       63.10
      1.37-      1.21           187          2168.34           6.74       55.08
      1.21-      1.10           187          1963.01           6.55       49.20
      1.10-      1.02           187          1118.68           4.52       46.52
      1.02-      0.96           187           526.62           2.94       39.04
      0.95-      0.91           187           446.16           2.47       27.27
      0.91-      0.87           187           423.48           2.39       34.76
      0.87-      0.83           187           195.08           1.27       13.90
      0.83-      0.80           190           268.43           1.51       20.00
------------------------------------------------------------------------------------
      9.48-      0.80          1873          1492.33           5.59       42.87
 
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 14:56:24 2024
Sorting 1873 observations
155 unique observations with >     7.00 F2/sig(F2)
1873 observations in 1 runs
Run #  start #  end #  total #
    1       1     367     367
Total number of frames 367
Maximum number of 155 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1873 observations in 1 runs
Run #  start #  end #  total #
    1       0     122     123
Total number of frames 123
450 observations >     7.00 F2/sig(F2)
450 observations in 1 runs
Run #  start #  end #  total #
    1       1     121     121
Total number of frames 121
Frame #6 of 121 skipped from refinement
Frame #9 of 121 skipped from refinement
Frame #112 of 121 skipped from refinement
Frame #115 of 121 skipped from refinement
Frame #118 of 121 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 450 removed 46 = 404, unique = 159)
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)
 
404 observations in 1 runs
Run #  start #  end #  total #
    1       1     121     121
Total number of frames 121
Frame #5 of 121 skipped from refinement
Frame #6 of 121 skipped from refinement
Frame #9 of 121 skipped from refinement
Frame #112 of 121 skipped from refinement
Frame #115 of 121 skipped from refinement
Frame #118 of 121 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
159 unique data precomputed (should be 159)
159 unique data with 404 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 404 removed 0 = 404, unique = 159)
159 unique data precomputed (should be 159)
159 unique data with 404 observations
RMS deviation of equivalent data = 0.19040
Rint = 0.10267
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10267,  wR=   0.20574
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.10351,  wR=   0.18867,  Acormin=0.513,  Acormax=0.836, Acor_av=0.624
 F test:    Probability=0.000, F=     0.964
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10363,  wR=   0.17318,  Acormin=0.525,  Acormax=0.988, Acor_av=0.653
 F test:    Probability=0.000, F=     0.949
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10751,  wR=   0.17894,  Acormin=0.507,  Acormax=1.090, Acor_av=0.650
 F test:    Probability=0.000, F=     0.860
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10687,  wR=   0.16462,  Acormin=0.514,  Acormax=1.064, Acor_av=0.676
 F test:    Probability=0.000, F=     0.859
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09902,  wR=   0.14753,  Acormin=0.377,  Acormax=1.236, Acor_av=0.706
 F test:    Probability=0.000, F=     0.970
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007

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:    0.22148
There are 115 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 119 pars with 7140 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.19040
Using Levenberg-Marquardt:    0.00010
New wR=   0.14071
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.10267 with corrections    0.10652
Rint for all data:        0.22148 with corrections    0.22954
0 observations identified as outliers and rejected
Cycle 2
wR=   0.14071
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=   0.13860
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.10267 with corrections    0.10304
Rint for all data:        0.22148 with corrections    0.22544
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13860
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.13848
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.10267 with corrections    0.10327
Rint for all data:        0.22148 with corrections    0.22559
Final wR=   0.13848
Final frame scales: Min=  0.8186 Max=  1.3272
Final absorption correction factors: Amin=  0.5054 Amax=  1.1399
3 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-318.1347 max=39956.2188
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.5229 max=836.1065
PROFFIT INFO: 16 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:2/368
1857 reflections read from tmp file
116 reflections are rejected (77 as outliers, 39 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    331     89    203

Initial Chi^2=   3.30291
Cycle 1, Chi^2=   0.94854
Current error model SIG(F2)^2 =   3.85*(I_RAW + I_BACK)+(0.10755*<F2>)^2
Cycle 2, Chi^2=   1.00187
Current error model SIG(F2)^2 =   3.80*(I_RAW + I_BACK)+(0.08753*<F2>)^2
Cycle 3, Chi^2=   1.00112
Current error model SIG(F2)^2 =   3.86*(I_RAW + I_BACK)+(0.08179*<F2>)^2
Cycle 4, Chi^2=   1.00046
Current error model SIG(F2)^2 =   3.89*(I_RAW + I_BACK)+(0.07962*<F2>)^2
Cycle 5, Chi^2=   1.00019
Current error model SIG(F2)^2 =   3.90*(I_RAW + I_BACK)+(0.07875*<F2>)^2
Cycle 6, Chi^2=   1.00008
Current error model SIG(F2)^2 =   3.90*(I_RAW + I_BACK)+(0.07840*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   3.91*(I_RAW + I_BACK)+(0.07825*<F2>)^2
Final Chi^2=   1.00003
Final error model SIG(F2)^2 =   3.91*(I_RAW + I_BACK)+(0.07825*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     39956-      3707           185          9887.32           9.42     100.00
      3701-      1423           185          2276.12           5.07      97.30
      1415-       754           185          1025.35           3.40      61.08
       754-       447           185           594.91           2.32      11.89
       446-       255           185           341.44           1.46       2.16
       254-       134           185           188.07           0.94       0.54
       134-        60           185            94.92           0.50       0.00
        60-        23           185            38.82           0.24       0.00
        22-       -32           185            -9.57          -0.06       0.00
       -32-      -318           192           -76.92          -0.34       0.00
------------------------------------------------------------------------------------
     39956-      -318          1857          1430.34           2.29      27.19
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.74           185          5640.46           6.19       70.81
      1.73-      1.37           185          2018.73           3.51       45.95
      1.37-      1.21           185          2005.73           2.87       37.30
      1.21-      1.10           185          1846.12           2.90       37.30
      1.10-      1.02           185          1060.75           2.10       31.35
      1.02-      0.96           185           494.09           1.42       15.14
      0.96-      0.91           185           396.22           1.13        9.19
      0.91-      0.87           185           427.40           1.30       16.76
      0.87-      0.83           185           199.05           0.69        2.16
      0.83-      0.80           192           259.19           0.79        6.77
------------------------------------------------------------------------------------
      9.48-      0.80          1857          1430.34           2.29       27.19
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.74           185          5640.46           6.19       70.81
      9.48-      1.37           370          3829.59           4.85       58.38
      9.48-      1.21           555          3221.64           4.19       51.35
      9.48-      1.10           740          2877.76           3.87       47.84
      9.48-      1.02           925          2514.36           3.51       44.54
      9.48-      0.96          1110          2177.65           3.16       39.64
      9.48-      0.91          1295          1923.16           2.87       35.29
      9.48-      0.87          1480          1736.19           2.68       32.97
      9.48-      0.83          1665          1565.40           2.46       29.55
      9.48-      0.80          1857          1430.34           2.29       27.19
------------------------------------------------------------------------------------
      9.48-      0.80          1857          1430.34           2.29       27.19
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:39956.219,used system gain:1.0)!

Without outlier rejection...
Rint      0.216; Rsigma      0.229:  data 1857  -> merged 664
With outlier rejection (microED)...
Rint      0.176; Rsigma      0.228:  data 1831  -> merged 664
Rejected total: 26, method 'ADD' 9, method 'SUB' 17

Completeness
direct cell (a, b, c) = (6.569, 7.448, 18.998), (alpha, beta, gamma) = (90.000, 93.505, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800948, 9.481258


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

   range              data     theory  redun    '%'       total
  18.93 -    1.78       67      103     2.51    65.05      168
   1.78 -    1.39       69      103     2.72    66.99      188
   1.39 -    1.21       68      103     2.72    66.02      185
   1.21 -    1.09       67      103     2.75    65.05      184
   1.09 -    1.02       71      103     2.76    68.93      196
   1.02 -    0.95       66      103     2.77    64.08      183
   0.95 -    0.90       71      103     2.82    68.93      200
   0.90 -    0.87       64      103     2.64    62.14      169
   0.86 -    0.83       62      103     3.05    60.19      189
   0.83 -    0.80       60      109     2.85    55.05      171
 ---------------------------------------------------------------
  18.93 -    0.80      665     1036     2.76    64.19     1833
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 14:56:24 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: 

   6.555719   7.489947  18.932073  89.5508  93.6450  90.2589 

    1831 Reflections read from file exp_7303_auto.hkl

     930 Reflections used for space-group determination (up to diffraction limit of 1.01A); mean (I/sigma) =    8.99


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


N (total) =           0    467    465    466      0    699    616    620    930


N (int>3sigma) =      0    230    294    256      0    390    358    352    538


Mean intensity =    0.0   23.6   27.1   19.4    0.0   23.4   27.0   25.4   26.0


Mean int/sigma =    0.0    8.1    9.7    7.9    0.0    8.6    9.6    8.9    9.0

Lattice type: I chosen          Volume:       927.69

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

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:       6.556    7.490   10.487   69.43   75.12   89.74 

Niggli form:     a.a =    42.977      b.b =    56.099      c.c =   109.985
                 b.c =    27.605      a.c =    17.654      a.b =     0.222 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.497    MONOCLINIC I-lattice R(int) = 0.128 [   583] Vol =    927.7
Cell:    6.556   7.490  18.932   89.55   93.64   90.26    Volume:       927.69
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.104 [   439] Vol =    463.8
Cell:    6.556   7.490  10.487   69.43   75.12   89.74    Volume:       463.84
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    467    465    466      0    699    616    620    930


N (int>3sigma) =      0    230    294    256      0    390    358    352    538


Mean intensity =    0.0   23.6   27.1   19.4    0.0   23.4   27.0   25.4   26.0


Mean int/sigma =    0.0    8.1    9.7    7.9    0.0    8.6    9.6    8.9    9.0


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.284 [expected .968 centrosym and .736 non-centrosym]

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


 N        50    70     8
 N I>3s   33     2     8
 <I>    32.3   0.4  61.9
 <I/s>  10.5   0.3  23.3


  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    0.157      256        6.556 7.490 18.932  89.55 93.64 90.26
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.157      256        20.425 7.490 6.556  90.26 112.33 89.50
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.157      256        18.932 7.490 20.425  89.50 161.32 90.45
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.126      549        6.556 7.490 18.932  89.55 93.64 90.26
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.126      549        20.425 7.490 6.556  90.26 112.33 89.50
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.128      583        18.932 7.490 20.425  89.50 161.32 90.45

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  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 I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.555719   7.489947  18.932073  89.5508  93.6450  90.2589
ZERR   13.00   0.001590   0.003236   0.003730   0.0256   0.0179   0.0300
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: 6.5687 7.4478 18.9980 90.0000 93.5045 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 1857,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 363
Resolution range: ( 9.447 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  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  
-----------------------------------------------------------------------------------------------------------------
     39191-     3613      194      181        70       2.6        9950.31       9.48    0.081    0.060    0.092
      3613-     1258      191      181        66       2.7        2110.66       4.80    0.228    0.167    0.279
      1258-      712      185      182        66       2.8         897.36       2.86    0.397    0.277    0.463
       712-      443      199      199        66       3.0         575.05       2.13    0.472    0.317    0.579
       443-      288      192      192        66       2.9         366.77       1.41    0.518    0.353    0.615
       288-      162      194      194        66       2.9         221.09       0.95    0.607    0.412    0.748
       162-       93      176      176        66       2.7         123.47       0.55    0.742    0.584    1.149
        93-       51      185      185        66       2.8          70.20       0.34    0.785    0.558    1.253
        51-        5      181      181        66       2.7          27.08       0.17    0.924    0.666    2.887
         5-     -153      160      160        66       2.4         -24.43      -0.11    0.862    0.661    0.000
-----------------------------------------------------------------------------------------------------------------
     39191-     -153     1857     1831       664       2.8        1425.34       2.27    0.176    0.126    0.200
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      173      170       67                2.5        6034.47      6.46     0.072    0.051    0.077    0.993
  1.78- 1.39      189      184       68                2.7        2009.68      3.54     0.140    0.103    0.176    0.978
  1.39- 1.21      194      189       69                2.7        1933.35      2.80     0.182    0.129    0.195    0.972
  1.21- 1.09      187      182       67                2.7        1847.22      2.90     0.190    0.136    0.218    0.964
  1.09- 1.01      197      194       70                2.8         980.08      1.96     0.247    0.181    0.281    0.948
  1.01- 0.95      184      183       66                2.8         551.04      1.54     0.336    0.235    0.364    0.930
  0.95- 0.90      205      202       72                2.8         358.14      1.08     0.482    0.365    0.659    0.594
  0.90- 0.86      172      171       64                2.7         398.69      1.22     0.437    0.307    0.526    0.687
  0.86- 0.83      187      187       62                3.0         194.24      0.69     0.672    0.470    0.947    0.264
  0.83- 0.80      169      169       59                2.9         264.79      0.79     0.619    0.446    0.881    0.335
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     1857     1831      664                2.8        1425.34      2.27     0.176    0.126    0.200    0.982
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      170      103       67    65.0        2.5        6034.47     10.80     0.072    0.051    0.077    0.993
  1.78- 1.39      184      103       68    66.0        2.7        2009.68      6.02     0.140    0.103    0.176    0.978
  1.39- 1.21      189      103       69    67.0        2.7        1933.35      4.93     0.182    0.129    0.195    0.972
  1.21- 1.09      182      103       67    65.0        2.7        1847.22      4.97     0.190    0.136    0.218    0.964
  1.09- 1.01      194      103       70    68.0        2.8         980.08      3.45     0.247    0.181    0.281    0.948
  1.01- 0.95      183      103       66    64.1        2.8         551.04      2.65     0.336    0.235    0.364    0.930
  0.95- 0.90      202      103       72    69.9        2.8         358.14      1.96     0.482    0.365    0.659    0.594
  0.90- 0.86      171      103       64    62.1        2.7         398.69      2.21     0.437    0.307    0.526    0.687
  0.86- 0.83      187      103       62    60.2        3.0         194.24      1.31     0.672    0.470    0.947    0.264
  0.83- 0.80      169      103       59    57.3        2.9         264.79      1.54     0.619    0.446    0.881    0.335
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     1831     1030      664    64.5        2.8        1425.34      3.94     0.176    0.126    0.200    0.982
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:
      -0.000584    0.002886    0.000619   (  0.000001    0.000002    0.000000 )
       0.002305   -0.001023    0.001032   (  0.000001    0.000001    0.000000 )
       0.003011    0.001361   -0.000562   (  0.000001    0.000001    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:
      -0.000584    0.002886    0.000619   (  0.000001    0.000002    0.000000 )
       0.002305   -0.001023    0.001032   (  0.000001    0.000001    0.000000 )
       0.003011    0.001361   -0.000562   (  0.000001    0.000001    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:
       6.5557(16)  7.490(3)  18.932(4)       
      89.55(3)    93.645(18) 90.26(3)  
      V = 927.7(5) 
    unit cell:
       6.5687(16)  7.448(6) 18.998(5)       
      90.0        93.50(2)  90.0      
      V = 927.7(8) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/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: (-60.000 - 32.250,369 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
19 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-56.0000 max=12936.0000
PROFFIT INFO: signal sum lp corr: min=-0.4369 max=47.0374
PROFFIT INFO: background sum: min=2.0000 max=1202.0000
PROFFIT INFO: background sum sig2: min=40.0000 max=10695.0000
PROFFIT INFO: num of signal pixels: min=51 max=316
PROFFIT INFO: Inet: min=-249.3102 max=47037.3906
PROFFIT INFO: sig(Inet): min=17.1120 max=1017.5504
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=105.09
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      640    1342    1804    2138    2376    2976    3364    3636    3738    3746    3746
Percent     17.1    35.8    48.2    57.1    63.4    79.4    89.8    97.1    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1892    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         1892    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     47037-      3936           187         10354.27          28.34     100.00
      3932-      1411           187          2344.16          11.36     100.00
      1408-       779           187          1061.57           6.81     100.00
       777-       470           187           610.88           4.62      98.93
       468-       249           187           344.83           2.83      27.27
       248-       133           187           188.65           1.74       3.21
       133-        58           187            91.62           0.97       0.00
        58-        21           187            36.64           0.46       0.00
        21-       -30           187           -10.77          -0.18       0.00
       -30-      -249           190           -73.43          -0.97       0.00
------------------------------------------------------------------------------------
     47037-      -249          1873          1492.33           5.59      42.87
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           187          5728.10          19.36       80.21
      1.73-      1.37           187          2105.05           8.21       63.10
      1.37-      1.21           187          2168.34           6.74       55.08
      1.21-      1.10           187          1963.01           6.55       49.20
      1.10-      1.02           187          1118.68           4.52       46.52
      1.02-      0.96           187           526.62           2.94       39.04
      0.95-      0.91           187           446.16           2.47       27.27
      0.91-      0.87           187           423.48           2.39       34.76
      0.87-      0.83           187           195.08           1.27       13.90
      0.83-      0.80           190           268.43           1.51       20.00
------------------------------------------------------------------------------------
      9.48-      0.80          1873          1492.33           5.59       42.87
 
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 14:56:25 2024
Sorting 1873 observations
155 unique observations with >     7.00 F2/sig(F2)
1873 observations in 1 runs
Run #  start #  end #  total #
    1       1     367     367
Total number of frames 367
Maximum number of 155 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1873 observations in 1 runs
Run #  start #  end #  total #
    1       0     122     123
Total number of frames 123
450 observations >     7.00 F2/sig(F2)
450 observations in 1 runs
Run #  start #  end #  total #
    1       1     121     121
Total number of frames 121
Frame #6 of 121 skipped from refinement
Frame #9 of 121 skipped from refinement
Frame #112 of 121 skipped from refinement
Frame #115 of 121 skipped from refinement
Frame #118 of 121 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 450 removed 46 = 404, unique = 159)
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)
 
404 observations in 1 runs
Run #  start #  end #  total #
    1       1     121     121
Total number of frames 121
Frame #5 of 121 skipped from refinement
Frame #6 of 121 skipped from refinement
Frame #9 of 121 skipped from refinement
Frame #112 of 121 skipped from refinement
Frame #115 of 121 skipped from refinement
Frame #118 of 121 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
159 unique data precomputed (should be 159)
159 unique data with 404 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 404 removed 0 = 404, unique = 159)
159 unique data precomputed (should be 159)
159 unique data with 404 observations
RMS deviation of equivalent data = 0.19040
Rint = 0.10267
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10267,  wR=   0.20574
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.10351,  wR=   0.18867,  Acormin=0.513,  Acormax=0.836, Acor_av=0.624
 F test:    Probability=0.000, F=     0.964
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10363,  wR=   0.17318,  Acormin=0.525,  Acormax=0.988, Acor_av=0.653
 F test:    Probability=0.000, F=     0.949
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10751,  wR=   0.17894,  Acormin=0.507,  Acormax=1.090, Acor_av=0.650
 F test:    Probability=0.000, F=     0.860
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10687,  wR=   0.16462,  Acormin=0.514,  Acormax=1.064, Acor_av=0.676
 F test:    Probability=0.000, F=     0.859
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09902,  wR=   0.14753,  Acormin=0.377,  Acormax=1.236, Acor_av=0.706
 F test:    Probability=0.000, F=     0.970
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007

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:    0.22148
There are 115 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 119 pars with 7140 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.19040
Using Levenberg-Marquardt:    0.00010
New wR=   0.14071
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.10267 with corrections    0.10652
Rint for all data:        0.22148 with corrections    0.22954
0 observations identified as outliers and rejected
Cycle 2
wR=   0.14071
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=   0.13860
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.10267 with corrections    0.10304
Rint for all data:        0.22148 with corrections    0.22544
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13860
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.13848
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.10267 with corrections    0.10327
Rint for all data:        0.22148 with corrections    0.22559
Final wR=   0.13848
Final frame scales: Min=  0.8186 Max=  1.3272
Final absorption correction factors: Amin=  0.5054 Amax=  1.1399
3 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-318.1347 max=39956.2188
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=15.5229 max=836.1065
PROFFIT INFO: 16 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:2/368
1857 reflections read from tmp file
116 reflections are rejected (77 as outliers, 39 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    331     89    203

Initial Chi^2=   3.30291
Cycle 1, Chi^2=   0.94854
Current error model SIG(F2)^2 =   3.85*(I_RAW + I_BACK)+(0.10755*<F2>)^2
Cycle 2, Chi^2=   1.00187
Current error model SIG(F2)^2 =   3.80*(I_RAW + I_BACK)+(0.08753*<F2>)^2
Cycle 3, Chi^2=   1.00112
Current error model SIG(F2)^2 =   3.86*(I_RAW + I_BACK)+(0.08179*<F2>)^2
Cycle 4, Chi^2=   1.00046
Current error model SIG(F2)^2 =   3.89*(I_RAW + I_BACK)+(0.07962*<F2>)^2
Cycle 5, Chi^2=   1.00019
Current error model SIG(F2)^2 =   3.90*(I_RAW + I_BACK)+(0.07875*<F2>)^2
Cycle 6, Chi^2=   1.00008
Current error model SIG(F2)^2 =   3.90*(I_RAW + I_BACK)+(0.07840*<F2>)^2
Cycle 7, Chi^2=   1.00003
Current error model SIG(F2)^2 =   3.91*(I_RAW + I_BACK)+(0.07825*<F2>)^2
Final Chi^2=   1.00003
Final error model SIG(F2)^2 =   3.91*(I_RAW + I_BACK)+(0.07825*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     39956-      3707           185          9887.32           9.42     100.00
      3701-      1423           185          2276.12           5.07      97.30
      1415-       754           185          1025.35           3.40      61.08
       754-       447           185           594.91           2.32      11.89
       446-       255           185           341.44           1.46       2.16
       254-       134           185           188.07           0.94       0.54
       134-        60           185            94.92           0.50       0.00
        60-        23           185            38.82           0.24       0.00
        22-       -32           185            -9.57          -0.06       0.00
       -32-      -318           192           -76.92          -0.34       0.00
------------------------------------------------------------------------------------
     39956-      -318          1857          1430.34           2.29      27.19
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.74           185          5640.46           6.19       70.81
      1.73-      1.37           185          2018.73           3.51       45.95
      1.37-      1.21           185          2005.73           2.87       37.30
      1.21-      1.10           185          1846.12           2.90       37.30
      1.10-      1.02           185          1060.75           2.10       31.35
      1.02-      0.96           185           494.09           1.42       15.14
      0.96-      0.91           185           396.22           1.13        9.19
      0.91-      0.87           185           427.40           1.30       16.76
      0.87-      0.83           185           199.05           0.69        2.16
      0.83-      0.80           192           259.19           0.79        6.77
------------------------------------------------------------------------------------
      9.48-      0.80          1857          1430.34           2.29       27.19
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.74           185          5640.46           6.19       70.81
      9.48-      1.37           370          3829.59           4.85       58.38
      9.48-      1.21           555          3221.64           4.19       51.35
      9.48-      1.10           740          2877.76           3.87       47.84
      9.48-      1.02           925          2514.36           3.51       44.54
      9.48-      0.96          1110          2177.65           3.16       39.64
      9.48-      0.91          1295          1923.16           2.87       35.29
      9.48-      0.87          1480          1736.19           2.68       32.97
      9.48-      0.83          1665          1565.40           2.46       29.55
      9.48-      0.80          1857          1430.34           2.29       27.19
------------------------------------------------------------------------------------
      9.48-      0.80          1857          1430.34           2.29       27.19
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:39956.219,used system gain:1.0)!

Without outlier rejection...
Rint      0.216; Rsigma      0.229:  data 1857  -> merged 664
With outlier rejection (microED)...
Rint      0.176; Rsigma      0.228:  data 1831  -> merged 664
Rejected total: 26, method 'ADD' 9, method 'SUB' 17

Completeness
direct cell (a, b, c) = (6.569, 7.448, 18.998), (alpha, beta, gamma) = (90.000, 93.505, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800948, 9.481258


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

   range              data     theory  redun    '%'       total
  18.93 -    1.78       67      103     2.51    65.05      168
   1.78 -    1.39       69      103     2.72    66.99      188
   1.39 -    1.21       68      103     2.72    66.02      185
   1.21 -    1.09       67      103     2.75    65.05      184
   1.09 -    1.02       71      103     2.76    68.93      196
   1.02 -    0.95       66      103     2.77    64.08      183
   0.95 -    0.90       71      103     2.82    68.93      200
   0.90 -    0.87       64      103     2.64    62.14      169
   0.86 -    0.83       62      103     3.05    60.19      189
   0.83 -    0.80       60      109     2.85    55.05      171
 ---------------------------------------------------------------
  18.93 -    0.80      665     1036     2.76    64.19     1833
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 14:56:24 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: 

   6.555719   7.489947  18.932073  89.5508  93.6450  90.2589 

    1831 Reflections read from file exp_7303_auto.hkl

     930 Reflections used for space-group determination (up to diffraction limit of 1.01A); mean (I/sigma) =    8.99


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


N (total) =           0    467    465    466      0    699    616    620    930


N (int>3sigma) =      0    230    294    256      0    390    358    352    538


Mean intensity =    0.0   23.6   27.1   19.4    0.0   23.4   27.0   25.4   26.0


Mean int/sigma =    0.0    8.1    9.7    7.9    0.0    8.6    9.6    8.9    9.0

Lattice type: I chosen          Volume:       927.69

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

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:       6.556    7.490   10.487   69.43   75.12   89.74 

Niggli form:     a.a =    42.977      b.b =    56.099      c.c =   109.985
                 b.c =    27.605      a.c =    17.654      a.b =     0.222 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.497    MONOCLINIC I-lattice R(int) = 0.128 [   583] Vol =    927.7
Cell:    6.556   7.490  18.932   89.55   93.64   90.26    Volume:       927.69
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.104 [   439] Vol =    463.8
Cell:    6.556   7.490  10.487   69.43   75.12   89.74    Volume:       463.84
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    467    465    466      0    699    616    620    930


N (int>3sigma) =      0    230    294    256      0    390    358    352    538


Mean intensity =    0.0   23.6   27.1   19.4    0.0   23.4   27.0   25.4   26.0


Mean int/sigma =    0.0    8.1    9.7    7.9    0.0    8.6    9.6    8.9    9.0


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.284 [expected .968 centrosym and .736 non-centrosym]

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


 N        50    70     8
 N I>3s   33     2     8
 <I>    32.3   0.4  61.9
 <I/s>  10.5   0.3  23.3


  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    0.157      256        6.556 7.490 18.932  89.55 93.64 90.26
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.157      256        20.425 7.490 6.556  90.26 112.33 89.50
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.157      256        18.932 7.490 20.425  89.50 161.32 90.45
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.126      549        6.556 7.490 18.932  89.55 93.64 90.26
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.126      549        20.425 7.490 6.556  90.26 112.33 89.50
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.128      583        18.932 7.490 20.425  89.50 161.32 90.45

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  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 I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.555719   7.489947  18.932073  89.5508  93.6450  90.2589
ZERR   13.00   0.001590   0.003236   0.003730   0.0256   0.0179   0.0300
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: 6.5687 7.4478 18.9980 90.0000 93.5045 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 1857,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 363
Resolution range: ( 9.447 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  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  
-----------------------------------------------------------------------------------------------------------------
     39191-     3613      194      181        70       2.6        9950.31       9.48    0.081    0.060    0.092
      3613-     1258      191      181        66       2.7        2110.66       4.80    0.228    0.167    0.279
      1258-      712      185      182        66       2.8         897.36       2.86    0.397    0.277    0.463
       712-      443      199      199        66       3.0         575.05       2.13    0.472    0.317    0.579
       443-      288      192      192        66       2.9         366.77       1.41    0.518    0.353    0.615
       288-      162      194      194        66       2.9         221.09       0.95    0.607    0.412    0.748
       162-       93      176      176        66       2.7         123.47       0.55    0.742    0.584    1.149
        93-       51      185      185        66       2.8          70.20       0.34    0.785    0.558    1.253
        51-        5      181      181        66       2.7          27.08       0.17    0.924    0.666    2.887
         5-     -153      160      160        66       2.4         -24.43      -0.11    0.862    0.661    0.000
-----------------------------------------------------------------------------------------------------------------
     39191-     -153     1857     1831       664       2.8        1425.34       2.27    0.176    0.126    0.200
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      173      170       67                2.5        6034.47      6.46     0.072    0.051    0.077    0.993
  1.78- 1.39      189      184       68                2.7        2009.68      3.54     0.140    0.103    0.176    0.978
  1.39- 1.21      194      189       69                2.7        1933.35      2.80     0.182    0.129    0.195    0.972
  1.21- 1.09      187      182       67                2.7        1847.22      2.90     0.190    0.136    0.218    0.964
  1.09- 1.01      197      194       70                2.8         980.08      1.96     0.247    0.181    0.281    0.948
  1.01- 0.95      184      183       66                2.8         551.04      1.54     0.336    0.235    0.364    0.930
  0.95- 0.90      205      202       72                2.8         358.14      1.08     0.482    0.365    0.659    0.594
  0.90- 0.86      172      171       64                2.7         398.69      1.22     0.437    0.307    0.526    0.687
  0.86- 0.83      187      187       62                3.0         194.24      0.69     0.672    0.470    0.947    0.264
  0.83- 0.80      169      169       59                2.9         264.79      0.79     0.619    0.446    0.881    0.335
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     1857     1831      664                2.8        1425.34      2.27     0.176    0.126    0.200    0.982
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      170      103       67    65.0        2.5        6034.47     10.80     0.072    0.051    0.077    0.993
  1.78- 1.39      184      103       68    66.0        2.7        2009.68      6.02     0.140    0.103    0.176    0.978
  1.39- 1.21      189      103       69    67.0        2.7        1933.35      4.93     0.182    0.129    0.195    0.972
  1.21- 1.09      182      103       67    65.0        2.7        1847.22      4.97     0.190    0.136    0.218    0.964
  1.09- 1.01      194      103       70    68.0        2.8         980.08      3.45     0.247    0.181    0.281    0.948
  1.01- 0.95      183      103       66    64.1        2.8         551.04      2.65     0.336    0.235    0.364    0.930
  0.95- 0.90      202      103       72    69.9        2.8         358.14      1.96     0.482    0.365    0.659    0.594
  0.90- 0.86      171      103       64    62.1        2.7         398.69      2.21     0.437    0.307    0.526    0.687
  0.86- 0.83      187      103       62    60.2        3.0         194.24      1.31     0.672    0.470    0.947    0.264
  0.83- 0.80      169      103       59    57.3        2.9         264.79      1.54     0.619    0.446    0.881    0.335
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     1831     1030      664    64.5        2.8        1425.34      3.94     0.176    0.126    0.200    0.982
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 1831 reflections on 369 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3855 reflections on 30 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: 3164 reflections on 30 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: 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: 6.55572 7.48995 18.93207 89.55077 93.64502 90.25892
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 14:56:38 2024)
? User interrupt (iRunAUTOCHEM)
Process shelxl.exe terminated (Thu Sep 19 14:56:43 2024)
Process olex2c.dll terminated (Thu Sep 19 14:56:44 2024)
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 14:56:45 2024)
ID: 16048; threads 58; handles 1553; mem 753980.00 (6117752.00)kB; time: 3d 3h 0m 49s

MEMORY INFO: Memory PF:14246.0, Ph:10820.0, V:5974.0;  
MEMORY INFO: Process info - Handles: 1552, Memory: PF:736.3,peak PF: 973.2, WS: 352.5, 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!
 
