Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.par

WINDOWS INFORMATION: (44.70a 64-bit (release 10-09-2024))
System version: WINDOWS 10, Build: 19045
Screen resolution:2560x1440 (Primary screen); Fonts: 96; Color: 32 bits; monitors: 2

HYPIX CAMERA INTERFACE
ABS INFO: Face list (0 faces) imported from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
NOTE: Peak table with no peaks!
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 13:46:43 2032)!
No results found in CSD
PEAK EXTRACT INFO: Started at Thu Sep 19 13:46:45 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 333 skipped due to low intensity
PEAK EXTRACT INFO: 35 skipped due to odd profile size
PEAK EXTRACT INFO: 2953 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 2953 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 2953 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:47:03 2024
2953 peak locations are merged to 2919 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 2919 unindexed peaks to the CrysAlis peak table (2919 with profile info)

UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746424!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 9(sub) 92(all), aP(31, 0)    3.58    3.75    4.46  81.10  81.07  69.64 pr:     54.98, r:      54.98
UM TTTSOLUTION  2:   2 6(sub) 92(all), aP(31, 0)    4.90    5.38    8.01  89.38  86.35  87.88 pr:    210.56, r:     210.56
Peak table: 500(sub) 2919(all)
Best cell:     9 indexed, Niggli aP(31, 0):     3.58     3.75     4.46    81.10    81.07    69.64 prim:     54.98, red:      54.98
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   3 87(sub) 485(all), aP(31, 0)    6.56    7.61   10.50  69.05  76.65  87.87 pr:    475.93, r:     475.93
Peak table: 500(sub) 2919(all)
Best cell:    87 indexed, Niggli aP(31, 0):     6.56     7.61    10.50    69.05    76.65    87.87 prim:    475.93, red:     475.93
UM TTTSOLUTION  1:   4 87(sub) 485(all), aP(31, 0)    6.56    7.61   10.50  69.05  76.65  87.87 pr:    475.93, r:     475.93
Peak table: 500(sub) 2919(all)
Best cell:    87 indexed, Niggli aP(31, 0):     6.56     7.61    10.50    69.05    76.65    87.87 prim:    475.93, red:     475.93
UM TTTSOLUTION  1:   5 87(sub) 485(all), aP(31, 0)    6.56    7.61   10.50  69.05  76.65  87.87 pr:    475.93, r:     475.93
Peak table: 500(sub) 2919(all)
Best cell:    87 indexed, Niggli aP(31, 0):     6.56     7.61    10.50    69.05    76.65    87.87 prim:    475.93, red:     475.93
UM TTTSOLUTION  1:   6 87(sub) 485(all), aP(31, 0)    6.56    7.61   10.50  69.05  76.65  87.87 pr:    475.93, r:     475.93
Peak table: 500(sub) 2919(all)
Best cell:    87 indexed, Niggli aP(31, 0):     6.56     7.61    10.50    69.05    76.65    87.87 prim:    475.93, red:     475.93
Make subset: 0.00054
Make T-vectors: 0.22033
Make unit cell: 0.16652
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 363 obs out of 2919 (total:2919,skipped:0) (12.44%)
   UB - matrix:
      -0.002772    0.000600    0.001869   (  0.000100    0.000095    0.000022 )
       0.001837   -0.001995    0.001830   (  0.000070    0.000067    0.000015 )
       0.002110    0.002856   -0.000283   (  0.000035    0.000033    0.000008 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.616(9)  7.552(12) 10.519(14)       
      68.95(13) 76.32(12)  88.96(12)  
      V = 475(1) 
UB fit with 363 obs out of 2919 (total:2919,skipped:0) (12.44%)
   UB - matrix:
      -0.002753    0.000609    0.001864   (  0.000005    0.000002    0.000002 )
       0.001742   -0.002029    0.001845   (  0.000008    0.000004    0.000003 )
       0.002172    0.002875   -0.000290   (  0.000008    0.000004    0.000003 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.616(9)  7.552(12) 10.519(14)       
      68.95(13) 76.32(12)  88.96(12)  
      V = 475(1) 
UB fit with 485 obs out of 2919 (total:2919,skipped:0) (16.62%)
   UB - matrix:
      -0.002771    0.000605    0.001866   (  0.000003    0.000002    0.000001 )
       0.001685   -0.002058    0.001854   (  0.000004    0.000002    0.000002 )
       0.002255    0.002904   -0.000302   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.582(5)  7.491(7) 10.530(8)       
      68.83(8)  75.95(7)  90.09(7)  
      V = 467.4(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 363 obs out of 2919 (total:2919,skipped:0) (12.44%)
   UB - matrix:
      -0.002753    0.000609    0.001864   (  0.000005    0.000002    0.000002 )
       0.001742   -0.002029    0.001845   (  0.000008    0.000004    0.000003 )
       0.002172    0.002875   -0.000290   (  0.000008    0.000004    0.000003 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.616(9)  7.552(12) 10.519(14)       
      68.95(13) 76.32(12)  88.96(12)  
      V = 475(1) 
   UB - matrix:
      -0.002760   -0.002471   -0.001865   (  0.000004    0.000003    0.000002 )
       0.001703    0.000206   -0.001850   (  0.000004    0.000003    0.000002 )
       0.002238   -0.002602    0.000299   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 566 obs out of 2919 (total:2919,skipped:0) (19.39%)
    unit cell:
        6.588(7)   7.495(9) 10.493(10)       
      110.60(10) 103.79(8)  90.16(9)   
      V = 468.8(8) 
um TTT end at 0.600514 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746426!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 34(sub) 163(all), aP(44, 0)    3.12    8.21    9.57  94.23  94.76  93.86 pr:    242.88, r:     242.88
Peak table: 500(sub) 2919(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.12     8.21     9.57    94.23    94.76    93.86 prim:    242.88, red:     242.88
UM TTTSOLUTION  1:   2 34(sub) 163(all), aP(44, 0)    3.12    8.21    9.57  94.23  94.76  93.86 pr:    242.88, r:     242.88
Peak table: 500(sub) 2919(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.12     8.21     9.57    94.23    94.76    93.86 prim:    242.88, red:     242.88
UM TTTSOLUTION  1:   3 34(sub) 163(all), aP(44, 0)    3.12    8.21    9.57  94.23  94.76  93.86 pr:    242.88, r:     242.88
Peak table: 500(sub) 2919(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.12     8.21     9.57    94.23    94.76    93.86 prim:    242.88, red:     242.88
UM TTTSOLUTION  1:   4 34(sub) 163(all), aP(44, 0)    3.12    8.21    9.57  94.23  94.76  93.86 pr:    242.88, r:     242.88
Peak table: 500(sub) 2919(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.12     8.21     9.57    94.23    94.76    93.86 prim:    242.88, red:     242.88
Make subset: 0.00024
Make T-vectors: 0.13346
Make unit cell: 0.09093
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 151 obs out of 2919 (total:2919,skipped:0) (5.17%)
   UB - matrix:
       0.008032    0.000555    0.000090   (  0.000004    0.000003    0.000002 )
       0.000733   -0.002952   -0.000766   (  0.000004    0.000003    0.000002 )
      -0.000683    0.000659   -0.002525   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000063    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.19(2)   8.194(17)  9.65(2)       
      94.17(17) 94.8(3)    93.8(3)  
      V = 250(2) 
UB fit with 151 obs out of 2919 (total:2919,skipped:0) (5.17%)
   UB - matrix:
       0.007852    0.000545    0.000088   (  0.000051    0.000011    0.000011 )
       0.000702   -0.002957   -0.000762   (  0.000029    0.000006    0.000006 )
      -0.000669    0.000666   -0.002504   (  0.000026    0.000005    0.000005 )
   M - matrix:
       0.000063    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.19(2)   8.194(17)  9.65(2)       
      94.17(17) 94.8(3)    93.8(3)  
      V = 250(2) 
UB fit with 163 obs out of 2919 (total:2919,skipped:0) (5.58%)
   UB - matrix:
       0.007852    0.000547    0.000100   (  0.000050    0.000011    0.000010 )
       0.000705   -0.002958   -0.000760   (  0.000029    0.000006    0.000006 )
      -0.000659    0.000668   -0.002486   (  0.000025    0.000005    0.000005 )
   M - matrix:
       0.000063    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.19(2)   8.190(17)  9.714(19)       
      94.23(17) 95.0(3)    93.8(3)    
      V = 252(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 151 obs out of 2919 (total:2919,skipped:0) (5.17%)
   UB - matrix:
       0.007852    0.000545    0.000088   (  0.000051    0.000011    0.000011 )
       0.000702   -0.002957   -0.000762   (  0.000029    0.000006    0.000006 )
      -0.000669    0.000666   -0.002504   (  0.000026    0.000005    0.000005 )
   M - matrix:
       0.000063    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.19(2)   8.194(17)  9.65(2)       
      94.17(17) 94.8(3)    93.8(3)  
      V = 250(2) 
   UB - matrix:
       0.007852    0.000547    0.000100   (  0.000050    0.000011    0.000010 )
       0.000705   -0.002958   -0.000760   (  0.000029    0.000006    0.000006 )
      -0.000659    0.000668   -0.002486   (  0.000025    0.000005    0.000005 )
   M - matrix:
       0.000063    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 178 obs out of 2919 (total:2919,skipped:0) (6.10%)
    unit cell:
       3.19(2)   8.190(17)  9.714(19)       
      94.23(17) 95.0(3)    93.8(3)    
      V = 252(2) 
um TTT end at 0.411782 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746427!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 8(sub) 93(all), aP(44, 0)    2.07    3.27    9.36  93.40  93.92  94.44 pr:     62.78, r:      62.78
UM TTTSOLUTION  2:   2 8(sub) 82(all), aP(44, 0)    2.13    3.49   14.49  91.05  93.96 105.34 pr:    103.64, r:     103.64
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.07     3.27     9.36    93.40    93.92    94.44 prim:     62.78, red:      62.78
UM TTTSOLUTION  1:   3 21(sub) 113(all), aP(31, 0)    3.78    7.24    9.09  73.25  79.10  86.00 pr:    233.94, r:     233.94
Peak table: 500(sub) 2919(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.78     7.24     9.09    73.25    79.10    86.00 prim:    233.94, red:     233.94
UM TTTSOLUTION  1:   4 21(sub) 113(all), aP(31, 0)    3.78    7.24    9.09  73.25  79.10  86.00 pr:    233.94, r:     233.94
Peak table: 500(sub) 2919(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.78     7.24     9.09    73.25    79.10    86.00 prim:    233.94, red:     233.94
UM TTTSOLUTION  1:   5 21(sub) 113(all), aP(31, 0)    3.78    7.24    9.09  73.25  79.10  86.00 pr:    233.94, r:     233.94
Peak table: 500(sub) 2919(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.78     7.24     9.09    73.25    79.10    86.00 prim:    233.94, red:     233.94
UM TTTSOLUTION  1:   6 21(sub) 113(all), aP(31, 0)    3.78    7.24    9.09  73.25  79.10  86.00 pr:    233.94, r:     233.94
Peak table: 500(sub) 2919(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.78     7.24     9.09    73.25    79.10    86.00 prim:    233.94, red:     233.94
Make subset: 0.00041
Make T-vectors: 0.18290
Make unit cell: 0.10779
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
       0.003669   -0.001687    0.002044   (  0.000050    0.000011    0.000010 )
      -0.004710   -0.002543    0.001159   (  0.000029    0.000006    0.000006 )
       0.003167   -0.001953   -0.001749   (  0.000025    0.000005    0.000005 )
   M - matrix:
       0.000044   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.843(16)  7.23(3)  9.10(3)       
      73.1(3)    78.6(3)  86.1(3)  
      V = 237(2) 
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
       0.003655   -0.001691    0.002010   (  0.000023    0.000009    0.000010 )
      -0.004636   -0.002565    0.001190   (  0.000037    0.000015    0.000015 )
       0.003091   -0.001928   -0.001778   (  0.000022    0.000009    0.000009 )
   M - matrix:
       0.000044   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.843(16)  7.23(3)  9.10(3)       
      73.1(3)    78.6(3)  86.1(3)  
      V = 237(2) 
UB fit with 113 obs out of 2919 (total:2919,skipped:0) (3.87%)
   UB - matrix:
       0.003651   -0.001697    0.001992   (  0.000021    0.000008    0.000009 )
      -0.004598   -0.002573    0.001213   (  0.000034    0.000014    0.000014 )
       0.003037   -0.001920   -0.001797   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000044   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.879(15)  7.23(3)  9.08(3)       
      73.0(3)    78.2(3)  86.1(3)  
      V = 238(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
       0.003655   -0.001691    0.002010   (  0.000023    0.000009    0.000010 )
      -0.004636   -0.002565    0.001190   (  0.000037    0.000015    0.000015 )
       0.003091   -0.001928   -0.001778   (  0.000022    0.000009    0.000009 )
   M - matrix:
       0.000044   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.843(16)  7.23(3)  9.10(3)       
      73.1(3)    78.6(3)  86.1(3)  
      V = 237(2) 
   UB - matrix:
       0.003651   -0.001697    0.001992   (  0.000021    0.000008    0.000009 )
      -0.004598   -0.002573    0.001213   (  0.000034    0.000014    0.000014 )
       0.003037   -0.001920   -0.001797   (  0.000020    0.000008    0.000009 )
   M - matrix:
       0.000044   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 114 obs out of 2919 (total:2919,skipped:0) (3.91%)
    unit cell:
       3.879(15)  7.23(3)  9.08(3)       
      73.0(3)    78.2(3)  86.1(3)  
      V = 238(1) 
um TTT end at 0.478840 seconds
UB fit with 114 obs out of 2919 (total:2919,skipped:0) (3.91%)
   UB - matrix:
       0.003637   -0.001705    0.001985   (  0.000022    0.000008    0.000008 )
      -0.004565   -0.002573    0.001228   (  0.000035    0.000013    0.000014 )
       0.002991   -0.001921   -0.001807   (  0.000019    0.000007    0.000008 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.912(15)  7.22(3)  9.07(3)       
      72.9(3)    78.1(3)  86.1(3)  
      V = 240(1) 
   UB - matrix:
       0.003650   -0.001704    0.001980   (  0.000021    0.000008    0.000008 )
      -0.004555   -0.002580    0.001230   (  0.000034    0.000013    0.000013 )
       0.002987   -0.001923   -0.001805   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.912(15)  7.21(3)  9.08(3)       
      72.9(3)    78.1(3)  86.0(3)  
      V = 240(1) 
OTKP changes: 119 1 1 1 
Cycle   1 - Res:     0.084883, da=0.058858, sx=0.005137, sy=0.005600, h=0.053742, k=0.018848, l=0.020968, LM=0.000000
Cycle   2 - Res:     0.092553, da=0.069785, sx=0.005103, sy=0.005436, h=0.053437, k=0.018860, l=0.020721, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.091864, da=0.068869, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020730, LM=0.000100
Cycle   4 - Res:     0.091918, da=0.068941, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000010
Cycle   5 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000001
Cycle   6 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Cycle   7 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Cycle   8 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.171835       -0.328165      0.00109498  1
Det. Offset Y     192.500000    192.773475        0.273475      0.00108348  1
Det. Rot. X         3.900000      3.597983       -0.302017      0.00142554  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     143.930567    143.758032       -0.172535      0.00150133  1
Cryst. Rot. Y      27.104221     26.752169       -0.352052      0.00165727  1
Cryst. Rot. Z      51.288848     51.250133       -0.038715      0.00138011  1
Rec. latt. a*       0.261233      0.260988    -0.000245769     5.44792e-06  1
Rec. latt. b*       0.145067      0.145178     0.000111072     2.11863e-06  1
Rec. latt. c*       0.117453      0.117215    -0.000237482     2.19838e-06  1
Rec. latt. al*    106.636269    106.662180       0.0259112      0.00130635  1
Rec. latt. be*    101.237094    101.036402       -0.200692      0.00167878  1
Rec. latt. ga*     90.522229     90.549310       0.0270808      0.00143355  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   UB - matrix:
       0.003663   -0.001705    0.001977   (  0.000021    0.000008    0.000008 )
      -0.004556   -0.002568    0.001236   (  0.000034    0.000013    0.000013 )
       0.002937   -0.001941   -0.001793   (  0.000020    0.000007    0.000008 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 2919 (total:2919,skipped:0) (4.15%)
    unit cell:
       3.917(15)  7.21(3)  9.09(3)       
      72.9(3)    78.4(3)  86.1(3)  
      V = 240(1) 
   UB - matrix:
       0.003666   -0.001704    0.001976   (  0.000022    0.000008    0.000009 )
      -0.004555   -0.002566    0.001233   (  0.000035    0.000013    0.000014 )
       0.002928   -0.001945   -0.001787   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.917(15)  7.21(3)  9.10(3)       
      73.0(3)    78.5(3)  86.1(3)  
      V = 241(1) 
   UB - matrix:
       0.003650   -0.001704    0.001980   (  0.000021    0.000008    0.000008 )
      -0.004555   -0.002580    0.001230   (  0.000034    0.000013    0.000013 )
       0.002987   -0.001923   -0.001805   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.912(15)  7.21(3)  9.08(3)       
      72.9(3)    78.1(3)  86.0(3)  
      V = 240(1) 
Cycle   1 - Res:     0.084883, da=0.058858, sx=0.005137, sy=0.005600, h=0.053742, k=0.018848, l=0.020968, LM=0.000000
Cycle   2 - Res:     0.092553, da=0.069785, sx=0.005103, sy=0.005436, h=0.053437, k=0.018860, l=0.020721, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.091864, da=0.068869, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020730, LM=0.000100
Cycle   4 - Res:     0.091918, da=0.068941, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000010
Cycle   5 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000001
Cycle   6 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Cycle   7 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Cycle   8 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.171835       -0.328165      0.00109498  1
Det. Offset Y     192.500000    192.773475        0.273475      0.00108348  1
Det. Rot. X         3.900000      3.597983       -0.302017      0.00142554  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     143.930567    143.758032       -0.172535      0.00150133  1
Cryst. Rot. Y      27.104221     26.752169       -0.352052      0.00165727  1
Cryst. Rot. Z      51.288848     51.250133       -0.038715      0.00138011  1
Rec. latt. a*       0.261233      0.260988    -0.000245769     5.44792e-06  1
Rec. latt. b*       0.145067      0.145178     0.000111072     2.11863e-06  1
Rec. latt. c*       0.117453      0.117215    -0.000237482     2.19838e-06  1
Rec. latt. al*    106.636269    106.662180       0.0259112      0.00130635  1
Rec. latt. be*    101.237094    101.036402       -0.200692      0.00167878  1
Rec. latt. ga*     90.522229     90.549310       0.0270808      0.00143355  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   UB - matrix:
       0.003663   -0.001705    0.001977   (  0.000021    0.000008    0.000008 )
      -0.004556   -0.002568    0.001236   (  0.000034    0.000013    0.000013 )
       0.002937   -0.001941   -0.001793   (  0.000020    0.000007    0.000008 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 2919 (total:2919,skipped:0) (4.15%)
    unit cell:
       3.917(15)  7.21(3)  9.09(3)       
      72.9(3)    78.4(3)  86.1(3)  
      V = 240(1) 
   UB - matrix:
       0.003666   -0.001704    0.001976   (  0.000022    0.000008    0.000009 )
      -0.004555   -0.002566    0.001233   (  0.000035    0.000013    0.000014 )
       0.002928   -0.001945   -0.001787   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.917(15)  7.21(3)  9.10(3)       
      73.0(3)    78.5(3)  86.1(3)  
      V = 241(1) 
   UB - matrix:
       0.003650   -0.001704    0.001980   (  0.000021    0.000008    0.000008 )
      -0.004555   -0.002580    0.001230   (  0.000034    0.000013    0.000013 )
       0.002987   -0.001923   -0.001805   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.912(15)  7.21(3)  9.08(3)       
      72.9(3)    78.1(3)  86.0(3)  
      V = 240(1) 
Cycle   1 - Res:     0.084883, da=0.058858, sx=0.005137, sy=0.005600, h=0.053742, k=0.018848, l=0.020968, LM=0.000000
Cycle   2 - Res:     0.092553, da=0.069785, sx=0.005103, sy=0.005436, h=0.053437, k=0.018860, l=0.020721, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.091864, da=0.068869, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020730, LM=0.000100
Cycle   4 - Res:     0.091918, da=0.068941, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000010
Cycle   5 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000001
Cycle   6 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Cycle   7 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Cycle   8 - Res:     0.091915, da=0.068936, sx=0.005104, sy=0.005435, h=0.053434, k=0.018861, l=0.020729, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.171835       -0.328165      0.00109498  1
Det. Offset Y     192.500000    192.773475        0.273475      0.00108348  1
Det. Rot. X         3.900000      3.597983       -0.302017      0.00142554  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     143.930567    143.758032       -0.172535      0.00150133  1
Cryst. Rot. Y      27.104221     26.752169       -0.352052      0.00165727  1
Cryst. Rot. Z      51.288848     51.250133       -0.038715      0.00138011  1
Rec. latt. a*       0.261233      0.260988    -0.000245769     5.44792e-06  1
Rec. latt. b*       0.145067      0.145178     0.000111072     2.11863e-06  1
Rec. latt. c*       0.117453      0.117215    -0.000237482     2.19838e-06  1
Rec. latt. al*    106.636269    106.662180       0.0259112      0.00130635  1
Rec. latt. be*    101.237094    101.036402       -0.200692      0.00167878  1
Rec. latt. ga*     90.522229     90.549310       0.0270808      0.00143355  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   UB - matrix:
       0.003663   -0.001705    0.001977   (  0.000021    0.000008    0.000008 )
      -0.004556   -0.002568    0.001236   (  0.000034    0.000013    0.000013 )
       0.002937   -0.001941   -0.001793   (  0.000020    0.000007    0.000008 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 2919 (total:2919,skipped:0) (4.15%)
    unit cell:
       3.917(15)  7.21(3)  9.09(3)       
      72.9(3)    78.4(3)  86.1(3)  
      V = 240(1) 
   UB - matrix:
       0.003666   -0.001704    0.001976   (  0.000022    0.000008    0.000009 )
      -0.004555   -0.002566    0.001233   (  0.000035    0.000013    0.000014 )
       0.002928   -0.001945   -0.001787   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.917(15)  7.21(3)  9.10(3)       
      73.0(3)    78.5(3)  86.1(3)  
      V = 241(1) 
   UB - matrix:
       0.003650   -0.001704    0.001980   (  0.000021    0.000008    0.000008 )
      -0.004555   -0.002580    0.001230   (  0.000034    0.000013    0.000013 )
       0.002987   -0.001923   -0.001805   (  0.000019    0.000007    0.000007 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 2919 (total:2919,skipped:0) (4.11%)
    unit cell:
       3.912(15)  7.21(3)  9.08(3)       
      72.9(3)    78.1(3)  86.0(3)  
      V = 240(1) 
Cycle   1 - Res:     0.084883, da=0.058858, sx=0.005137, sy=0.005600, h=0.053742, k=0.018848, l=0.020968, LM=0.000000
Cycle   2 - Res:     0.083408, da=0.057001, sx=0.005089, sy=0.005509, h=0.053669, k=0.018871, l=0.020372, LM=0.000000
Cycle   3 - Res:     0.083218, da=0.056722, sx=0.005089, sy=0.005509, h=0.053668, k=0.018871, l=0.020375, LM=0.000000
Cycle   4 - Res:     0.083230, da=0.056740, sx=0.005089, sy=0.005509, h=0.053668, k=0.018871, l=0.020375, LM=0.000000
Cycle   5 - Res:     0.083229, da=0.056739, sx=0.005089, sy=0.005509, h=0.053668, k=0.018871, l=0.020375, LM=0.000000
Cycle   6 - Res:     0.083229, da=0.056739, sx=0.005089, sy=0.005509, h=0.053668, k=0.018871, l=0.020375, LM=0.000000
Cycle   7 - Res:     0.083229, da=0.056739, sx=0.005089, sy=0.005509, h=0.053668, k=0.018871, l=0.020375, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.217524       -0.282476     0.000967678  1
Det. Offset Y     192.500000    192.761205        0.261205     0.000975119  1
Det. Rot. X         3.900000      3.900000               0               0  0
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     143.930567    143.976415       0.0458478     0.000988079  1
Cryst. Rot. Y      27.104221     26.996134       -0.108087      0.00107355  1
Cryst. Rot. Z      51.288848     51.177282       -0.111566      0.00120707  1
Rec. latt. a*       0.261233      0.261069    -0.000164859     4.89801e-06  1
Rec. latt. b*       0.145067      0.145063     -4.4265e-06     1.84556e-06  1
Rec. latt. c*       0.117453      0.117358    -9.45135e-05      1.9043e-06  1
Rec. latt. al*    106.636269    106.692284       0.0560154      0.00116883  1
Rec. latt. be*    101.237094    101.068339       -0.168755      0.00150587  1
Rec. latt. ga*     90.522229     90.537794       0.0155646      0.00129141  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   UB - matrix:
       0.003660   -0.001707    0.001982   (  0.000021    0.000008    0.000008 )
      -0.004544   -0.002577    0.001229   (  0.000034    0.000013    0.000013 )
       0.002962   -0.001926   -0.001800   (  0.000020    0.000008    0.000008 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 2919 (total:2919,skipped:0) (4.25%)
    unit cell:
       3.917(15)  7.21(3)  9.08(3)       
      72.9(3)    78.4(3)  86.1(3)  
      V = 240(1) 
   UB - matrix:
       0.003662   -0.001704    0.001980   (  0.000021    0.000008    0.000008 )
      -0.004543   -0.002576    0.001228   (  0.000034    0.000013    0.000013 )
       0.002962   -0.001926   -0.001801   (  0.000020    0.000008    0.000008 )
   M - matrix:
       0.000043   -0.000000   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 2919 (total:2919,skipped:0) (4.15%)
    unit cell:
       3.916(15)  7.21(3)  9.08(3)       
      72.9(3)    78.4(3)  86.1(3)  
      V = 240(1) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.22, y0: 192.76, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\bup\exp_7301_Thu-Sep-19-13-47-09-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
2906 peak differences on 472 frames put into peak table
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746432!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 18(sub) 99(all), aP(44, 0)    2.97    3.00    3.07  97.79 114.75 111.78 pr:     21.60, r:      21.60
Peak table: 500(sub) 2919(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.97     3.00     3.07    97.79   114.75   111.78 prim:     21.60, red:      21.60
UM TTTSOLUTION  1:   2 18(sub) 99(all), aP(44, 0)    2.97    3.00    3.07  97.79 114.75 111.78 pr:     21.60, r:      21.60
Peak table: 500(sub) 2919(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.97     3.00     3.07    97.79   114.75   111.78 prim:     21.60, red:      21.60
UM TTTSOLUTION  1:   3 18(sub) 99(all), aP(44, 0)    2.97    3.00    3.07  97.79 114.75 111.78 pr:     21.60, r:      21.60
Peak table: 500(sub) 2919(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.97     3.00     3.07    97.79   114.75   111.78 prim:     21.60, red:      21.60
UM TTTSOLUTION  1:   4 18(sub) 99(all), aP(44, 0)    2.97    3.00    3.07  97.79 114.75 111.78 pr:     21.60, r:      21.60
Peak table: 500(sub) 2919(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.97     3.00     3.07    97.79   114.75   111.78 prim:     21.60, red:      21.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 18(sub) 99(all), aP(44, 0)    2.97    3.00    3.07  97.79 114.75 111.78 pr:     21.60, r:      21.60
Peak table: 500(sub) 2919(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.97     3.00     3.07    97.79   114.75   111.78 prim:     21.60, red:      21.60
UM TTTSOLUTION  1:   6 18(sub) 99(all), aP(44, 0)    2.97    3.00    3.07  97.79 114.75 111.78 pr:     21.60, r:      21.60
Peak table: 500(sub) 2919(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.97     3.00     3.07    97.79   114.75   111.78 prim:     21.60, red:      21.60
Make subset: 0.00024
Make T-vectors: 0.13786
Make unit cell: 0.06856
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.007392    0.000521    0.002200   (  0.000137    0.000577    0.000503 )
      -0.005798   -0.004286   -0.002643   (  0.000138    0.000578    0.000504 )
       0.003305   -0.002555    0.007904   (  0.000107    0.000448    0.000391 )
   M - matrix:
       0.000099    0.000013    0.000025   (  0.000003    0.000006    0.000005 )
       0.000013    0.000025   -0.000008   (  0.000006    0.000005    0.000005 )
       0.000025   -0.000008    0.000074   (  0.000005    0.000005    0.000007 )
    unit cell:
       2.8(2)   5.4(5)   3.2(2)       
      74(7)   111(6)   109(7)   
      V = 41(5) 
   UB - matrix:
      -0.007337    0.000740    0.002404   (  0.000150    0.000552    0.000478 )
      -0.005439   -0.002870   -0.001429   (  0.000124    0.000455    0.000394 )
       0.003428   -0.002000    0.008391   (  0.000116    0.000425    0.000368 )
   M - matrix:
       0.000095    0.000003    0.000019   (  0.000003    0.000005    0.000004 )
       0.000003    0.000013   -0.000011   (  0.000005    0.000003    0.000004 )
       0.000019   -0.000011    0.000078   (  0.000004    0.000004    0.000007 )
    unit cell:
       2.7(2)   7.6(8)   3.1(2)       
      68(9)   106(7)   101(9)   
      V = 57(9) 
   UB - matrix:
      -0.007326    0.000790    0.002446   (  0.000093    0.000354    0.000312 )
      -0.005354   -0.002494   -0.001108   (  0.000069    0.000263    0.000232 )
       0.003479   -0.001740    0.008640   (  0.000073    0.000279    0.000246 )
   M - matrix:
       0.000094    0.000002    0.000018   (  0.000002    0.000003    0.000003 )
       0.000002    0.000010   -0.000010   (  0.000003    0.000002    0.000003 )
       0.000018   -0.000010    0.000082   (  0.000003    0.000003    0.000005 )
    unit cell:
       2.66(18)   8.7(6)  3.07(16)       
      68(6)     104(5)   98(6)     
      V = 63(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
      -0.007493    0.000051    0.001804   (  0.000093    0.000354    0.000312 )
      -0.006839   -0.008817   -0.006529   (  0.000069    0.000263    0.000232 )
       0.003039   -0.003806    0.006797   (  0.000073    0.000279    0.000246 )
   M - matrix:
       0.000109    0.000046    0.000053   (  0.000002    0.000001    0.000001 )
       0.000046    0.000092    0.000032   (  0.000001    0.000002    0.000001 )
       0.000053    0.000032    0.000095   (  0.000001    0.000001    0.000002 )
    unit cell:
       3.01(3)   2.98(3)   3.05(3)       
      97.8(8)  115.6(9)  110.7(10) 
      V = 21.6(3) 
   UB - matrix:
      -0.007424    0.000086    0.001705   (  0.000067    0.000053    0.000065 )
      -0.006615   -0.008829   -0.006550   (  0.000119    0.000095    0.000116 )
       0.003132   -0.003739    0.006981   (  0.000079    0.000063    0.000077 )
   M - matrix:
       0.000109    0.000046    0.000053   (  0.000002    0.000001    0.000001 )
       0.000046    0.000092    0.000032   (  0.000001    0.000002    0.000001 )
       0.000053    0.000032    0.000095   (  0.000001    0.000001    0.000002 )
UB fit with 99 obs out of 2919 (total:2919,skipped:0) (3.39%)
    unit cell:
       3.01(3)   2.98(3)   3.05(3)       
      97.8(8)  115.6(9)  110.7(10) 
      V = 21.6(3) 
um TTT end at 0.356110 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746434!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 16(sub) 106(all), aP(31, 0)    2.37    3.05    3.58  72.73  85.80  73.03 pr:     23.62, r:      23.62
UM TTTSOLUTION  2:   2 16(sub) 89(all), aP(31, 0)    2.33    3.39    3.39  83.92  86.15  89.11 pr:     26.66, r:      26.66
Peak table: 500(sub) 2919(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.37     3.05     3.58    72.73    85.80    73.03 prim:     23.62, red:      23.62
UM TTTSOLUTION  1:   3 16(sub) 106(all), aP(31, 0)    2.37    3.05    3.58  72.73  85.80  73.03 pr:     23.62, r:      23.62
UM TTTSOLUTION  2:   4 16(sub) 89(all), aP(31, 0)    2.33    3.39    3.39  83.92  86.15  89.11 pr:     26.66, r:      26.66
Peak table: 500(sub) 2919(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.37     3.05     3.58    72.73    85.80    73.03 prim:     23.62, red:      23.62
UM TTTSOLUTION  1:   5 16(sub) 106(all), aP(31, 0)    2.37    3.05    3.58  72.73  85.80  73.03 pr:     23.62, r:      23.62
UM TTTSOLUTION  2:   6 16(sub) 89(all), aP(31, 0)    2.33    3.39    3.39  83.92  86.15  89.11 pr:     26.66, r:      26.66
Peak table: 500(sub) 2919(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.37     3.05     3.58    72.73    85.80    73.03 prim:     23.62, red:      23.62
UM TTTSOLUTION  1:   7 16(sub) 106(all), aP(31, 0)    2.37    3.05    3.58  72.73  85.80  73.03 pr:     23.62, r:      23.62
UM TTTSOLUTION  2:   8 16(sub) 89(all), aP(31, 0)    2.33    3.39    3.39  83.92  86.15  89.11 pr:     26.66, r:      26.66
Peak table: 500(sub) 2919(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.37     3.05     3.58    72.73    85.80    73.03 prim:     23.62, red:      23.62
Make subset: 0.00070
Make T-vectors: 0.27743
Make unit cell: 0.18312
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.005436   -0.004402   -0.003670   (  0.000201    0.000410    0.000057 )
       0.005731    0.001881   -0.002983   (  0.000156    0.000318    0.000044 )
       0.007654   -0.003652    0.005429   (  0.000219    0.000448    0.000062 )
   M - matrix:
       0.000121   -0.000041    0.000005   (  0.000004    0.000005    0.000002 )
      -0.000041    0.000036   -0.000009   (  0.000005    0.000005    0.000003 )
       0.000005   -0.000009    0.000052   (  0.000002    0.000003    0.000001 )
    unit cell:
       2.92(15)  5.5(3)  3.59(17)       
      77(5)     84(4)   51(7)     
      V = 44(4) 
   UB - matrix:
       0.005741   -0.003705   -0.003781   (  0.000150    0.000287    0.000043 )
       0.005315    0.001025   -0.002858   (  0.000105    0.000202    0.000030 )
       0.007901   -0.003126    0.005324   (  0.000177    0.000340    0.000051 )
   M - matrix:
       0.000124   -0.000041    0.000005   (  0.000003    0.000003    0.000001 )
      -0.000041    0.000025   -0.000006   (  0.000003    0.000003    0.000002 )
       0.000005   -0.000006    0.000051   (  0.000001    0.000002    0.000001 )
    unit cell:
       3.34(17)  7.6(4)  3.58(16)       
      81(5)     86(4)   43(8)     
      V = 60(5) 
   UB - matrix:
       0.005962   -0.003320   -0.003856   (  0.000116    0.000212    0.000033 )
       0.005188    0.000759   -0.002825   (  0.000071    0.000129    0.000020 )
       0.008165   -0.002714    0.005228   (  0.000132    0.000242    0.000037 )
   M - matrix:
       0.000129   -0.000038    0.000005   (  0.000003    0.000002    0.000001 )
      -0.000038    0.000019   -0.000004   (  0.000002    0.000002    0.000002 )
       0.000005   -0.000004    0.000050   (  0.000001    0.000002    0.000000 )
    unit cell:
       3.45(14)  9.1(4)  3.57(14)       
      84(4)     88(4)   40(7)     
      V = 71(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
       0.004566   -0.006266   -0.003405   (  0.000116    0.000212    0.000033 )
       0.007025    0.004645   -0.003375   (  0.000071    0.000129    0.000020 )
       0.007269   -0.004437    0.005566   (  0.000132    0.000242    0.000037 )
   M - matrix:
       0.000118   -0.000023   -0.000000   (  0.000002    0.000001    0.000001 )
      -0.000023    0.000078   -0.000019   (  0.000001    0.000002    0.000001 )
      -0.000000   -0.000019    0.000054   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.38(2)  3.07(3)  3.60(3)       
      72.1(8)  85.5(7)  75.6(8)  
      V = 24.3(4) 
   UB - matrix:
       0.004396   -0.006135   -0.003345   (  0.000054    0.000072    0.000043 )
       0.006985    0.004826   -0.003502   (  0.000087    0.000114    0.000068 )
       0.007075   -0.004161    0.005498   (  0.000070    0.000092    0.000054 )
   M - matrix:
       0.000118   -0.000023   -0.000000   (  0.000002    0.000001    0.000001 )
      -0.000023    0.000078   -0.000019   (  0.000001    0.000002    0.000001 )
      -0.000000   -0.000019    0.000054   (  0.000001    0.000001    0.000001 )
UB fit with 106 obs out of 2919 (total:2919,skipped:0) (3.63%)
    unit cell:
       2.38(2)  3.07(3)  3.60(3)       
      72.1(8)  85.5(7)  75.6(8)  
      V = 24.3(4) 
um TTT end at 0.621178 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746436!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 8(sub) 104(all), aP(44, 0)    2.08    3.28    4.98  95.95  98.74  97.07 pr:     33.00, r:      33.00
UM TTTSOLUTION  2:   2 9(sub) 79(all), aP(31, 0)    2.38    3.51    4.86  80.93  81.33  84.00 pr:     39.55, r:      39.55
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.08     3.28     4.98    95.95    98.74    97.07 prim:     33.00, red:      33.00
UM TTTSOLUTION  1:   3 8(sub) 104(all), aP(44, 0)    2.08    3.28    4.98  95.95  98.74  97.07 pr:     33.00, r:      33.00
UM TTTSOLUTION  2:   4 9(sub) 79(all), aP(31, 0)    2.38    3.51    4.86  80.93  81.33  84.00 pr:     39.55, r:      39.55
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.08     3.28     4.98    95.95    98.74    97.07 prim:     33.00, red:      33.00
UM TTTSOLUTION  1:   5 8(sub) 104(all), aP(44, 0)    2.08    3.28    4.98  95.95  98.74  97.07 pr:     33.00, r:      33.00
UM TTTSOLUTION  2:   6 9(sub) 79(all), aP(31, 0)    2.38    3.51    4.86  80.93  81.33  84.00 pr:     39.55, r:      39.55
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.08     3.28     4.98    95.95    98.74    97.07 prim:     33.00, red:      33.00
UM TTTSOLUTION  1:   7 8(sub) 104(all), aP(44, 0)    2.08    3.28    4.98  95.95  98.74  97.07 pr:     33.00, r:      33.00
UM TTTSOLUTION  2:   8 9(sub) 79(all), aP(31, 0)    2.38    3.51    4.86  80.93  81.33  84.00 pr:     39.55, r:      39.55
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.08     3.28     4.98    95.95    98.74    97.07 prim:     33.00, red:      33.00
Make subset: 0.00041
Make T-vectors: 0.19360
Make unit cell: 0.11996
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.001196    0.001519   -0.004180   (  0.000176    0.000384    0.000033 )
       0.000891   -0.002590   -0.002916   (  0.000169    0.000369    0.000031 )
      -0.012048   -0.002633   -0.000738   (  0.000292    0.000636    0.000054 )
   M - matrix:
       0.000147    0.000028    0.000011   (  0.000007    0.000008    0.000001 )
       0.000028    0.000016    0.000003   (  0.000008    0.000004    0.000002 )
       0.000011    0.000003    0.000027   (  0.000001    0.000002    0.000000 )
    unit cell:
       2.5(2)  7.7(6)   5.0(4)       
      94(7)   97(7)   124(10)  
      V = 78(9) 
   UB - matrix:
      -0.001123    0.001283   -0.004207   (  0.000116    0.000253    0.000028 )
       0.000764   -0.002331   -0.002900   (  0.000095    0.000208    0.000023 )
      -0.011815   -0.003020   -0.000791   (  0.000234    0.000514    0.000057 )
   M - matrix:
       0.000141    0.000032    0.000012   (  0.000006    0.000006    0.000001 )
       0.000032    0.000016    0.000004   (  0.000006    0.000003    0.000001 )
       0.000012    0.000004    0.000027   (  0.000001    0.000001    0.000000 )
    unit cell:
       2.9(2)  8.5(5)   5.0(3)       
      94(5)   96(6)   132(9)   
      V = 89(7) 
   UB - matrix:
      -0.001140    0.001193   -0.004222   (  0.000100    0.000219    0.000026 )
       0.000657   -0.002144   -0.002884   (  0.000089    0.000196    0.000024 )
      -0.011771   -0.002963   -0.000802   (  0.000180    0.000395    0.000048 )
   M - matrix:
       0.000140    0.000032    0.000012   (  0.000004    0.000005    0.000001 )
       0.000032    0.000015    0.000004   (  0.000005    0.000003    0.000001 )
       0.000012    0.000004    0.000027   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.0(2)  9.2(5)   5.0(2)       
      93(4)   96(5)   134(9)   
      V = 97(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 92 obs out of 2919 (total:2919,skipped:0) (3.15%)
   UB - matrix:
      -0.002278    0.003994   -0.003997   (  0.000100    0.000219    0.000026 )
       0.002419   -0.005906   -0.003145   (  0.000089    0.000196    0.000024 )
      -0.011883   -0.003108   -0.000765   (  0.000180    0.000395    0.000048 )
   M - matrix:
       0.000142    0.000014    0.000009   (  0.000002    0.000001    0.000001 )
       0.000014    0.000059    0.000004   (  0.000001    0.000001    0.000000 )
       0.000009    0.000004    0.000025   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.151(17)  3.32(2)  5.10(3)       
      95.3(5)    98.1(7)  97.7(7)  
      V = 35.5(4) 
   UB - matrix:
      -0.002062    0.003853   -0.003964   (  0.000055    0.000043    0.000030 )
       0.002313   -0.005901   -0.002972   (  0.000068    0.000052    0.000037 )
      -0.011510   -0.003059   -0.000691   (  0.000097    0.000075    0.000053 )
   M - matrix:
       0.000142    0.000014    0.000009   (  0.000002    0.000001    0.000001 )
       0.000014    0.000059    0.000004   (  0.000001    0.000001    0.000000 )
       0.000009    0.000004    0.000025   (  0.000001    0.000000    0.000000 )
UB fit with 104 obs out of 2919 (total:2919,skipped:0) (3.56%)
    unit cell:
       2.151(17)  3.32(2)  5.10(3)       
      95.3(5)    98.1(7)  97.7(7)  
      V = 35.5(4) 
um TTT end at 0.460679 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746438!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTTSOLUTION  1:   2 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTTSOLUTION  1:   3 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTTSOLUTION  1:   4 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTTSOLUTION  1:   6 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTTSOLUTION  1:   8 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
UM TTTSOLUTION  1:  10 97(sub) 563(all), aP(31, 0)    9.94   10.54   15.06  87.69  79.07  64.02 pr:   1390.12, r:    1390.12
Peak table: 500(sub) 2919(all)
Best cell:    97 indexed, Niggli aP(31, 0):     9.94    10.54    15.06    87.69    79.07    64.02 prim:   1390.12, red:    1390.12
Make subset: 0.00026
Make T-vectors: 0.06074
Make unit cell: 0.06868
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.002594   -0.001862    0.000091   (  0.000011    0.000002    0.000002 )
      -0.000668   -0.001861   -0.000483   (  0.000007    0.000001    0.000002 )
       0.000925    0.000310   -0.001628   (  0.000007    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.05(3)  10.55(2)  15.07(2)       
      87.62(14) 78.79(16) 64.0(2)  
      V = 1407(5) 
   UB - matrix:
       0.002573   -0.001860    0.000088   (  0.000011    0.000002    0.000002 )
      -0.000661   -0.001861   -0.000482   (  0.000007    0.000001    0.000001 )
       0.000926    0.000310   -0.001628   (  0.000007    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.13(3)  10.55(2)  15.09(2)       
      87.55(14) 78.48(15) 64.0(2)  
      V = 1419(5) 
   UB - matrix:
       0.002556   -0.001858    0.000085   (  0.000011    0.000002    0.000002 )
      -0.000660   -0.001861   -0.000482   (  0.000007    0.000001    0.000002 )
       0.000926    0.000311   -0.001628   (  0.000007    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.18(3)  10.54(2)  15.10(2)       
      87.57(14) 78.32(16) 64.2(2)  
      V = 1427(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 515 obs out of 2919 (total:2919,skipped:0) (17.64%)
   UB - matrix:
       0.002587   -0.001866    0.000103   (  0.000002    0.000001    0.000001 )
      -0.000690   -0.001859   -0.000488   (  0.000002    0.000001    0.000001 )
       0.000956    0.000310   -0.001629   (  0.000002    0.000001    0.000000 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.978(6) 10.499(7) 15.037(6)       
      87.52(4)  78.70(4)  64.49(6)  
      V = 1392(1) 
   UB - matrix:
       0.002581   -0.001866    0.000105   (  0.000002    0.000001    0.000001 )
      -0.000692   -0.001858   -0.000489   (  0.000002    0.000001    0.000001 )
       0.000963    0.000309   -0.001630   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 564 obs out of 2919 (total:2919,skipped:0) (19.32%)
    unit cell:
       9.981(6) 10.494(6) 15.034(5)       
      87.48(4)  78.59(4)  64.58(6)  
      V = 1393(1) 
um TTT end at 0.312240 seconds
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746450!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 60(sub) 554(all), mI(41, 2)    6.59    7.42   19.01  89.24  92.89  90.57 pr:    463.98, r:     927.95
Peak table: 500(sub) 2919(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.59     7.42    19.01    89.24    92.89    90.57 prim:    463.98, red:     927.95
UM TTTSOLUTION  1:   2 60(sub) 554(all), mI(41, 2)    6.59    7.42   19.01  89.24  92.89  90.57 pr:    463.98, r:     927.95
Peak table: 500(sub) 2919(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.59     7.42    19.01    89.24    92.89    90.57 prim:    463.98, red:     927.95
UM TTTSOLUTION  1:   3 60(sub) 554(all), mI(41, 2)    6.59    7.42   19.01  89.24  92.89  90.57 pr:    463.98, r:     927.95
Peak table: 500(sub) 2919(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.59     7.42    19.01    89.24    92.89    90.57 prim:    463.98, red:     927.95
UM TTTSOLUTION  1:   4 60(sub) 554(all), mI(41, 2)    6.59    7.42   19.01  89.24  92.89  90.57 pr:    463.98, r:     927.95
Peak table: 500(sub) 2919(all)
Best cell:    60 indexed, Niggli mI(41, 2):     6.59     7.42    19.01    89.24    92.89    90.57 prim:    463.98, red:     927.95
Make subset: 0.00042
Make T-vectors: 0.19215
Make unit cell: 0.10513
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.002762    0.002464   -0.001864   (  0.000016    0.000009    0.000002 )
      -0.001616   -0.000177   -0.001851   (  0.000009    0.000005    0.000001 )
      -0.002280    0.002621    0.000335   (  0.000014    0.000008    0.000001 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.658(16)  7.46(2)  10.53(2)       
      69.6(2)    74.26(19) 88.7(2)  
      V = 470(2) 
   UB - matrix:
       0.002727    0.002450   -0.001868   (  0.000016    0.000009    0.000002 )
      -0.001610   -0.000171   -0.001851   (  0.000009    0.000005    0.000001 )
      -0.002272    0.002624    0.000332   (  0.000013    0.000008    0.000001 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.707(16)  7.48(2)  10.53(2)       
      69.5(2)    74.29(19) 88.2(2)  
      V = 475(2) 
   UB - matrix:
       0.002695    0.002437   -0.001871   (  0.000017    0.000010    0.000002 )
      -0.001603   -0.000165   -0.001850   (  0.000010    0.000006    0.000001 )
      -0.002268    0.002625    0.000328   (  0.000014    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.751(17)  7.50(2) 10.52(2)       
      69.3(2)    74.3(2)  87.8(2)  
      V = 479(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 571 obs out of 2919 (total:2919,skipped:0) (19.56%)
   UB - matrix:
       0.002799    0.002478   -0.001867   (  0.000003    0.000003    0.000002 )
      -0.001663   -0.000198   -0.001856   (  0.000003    0.000002    0.000001 )
      -0.002288    0.002603    0.000310   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.551(5)  7.480(6) 10.504(7)       
      69.41(7)  75.22(6)  89.61(6)  
      V = 463.9(6) 
   No constraint
   UB - matrix:
      -0.001859    0.001543    0.000934   (  0.000002    0.000001    0.000001 )
       0.002599   -0.001132    0.000928   (  0.000002    0.000002    0.000001 )
       0.002133    0.002756   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001859    0.001543    0.000934   (  0.000002    0.000001    0.000001 )
       0.002599   -0.001132    0.000928   (  0.000002    0.000002    0.000001 )
       0.002133    0.002756   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 568 obs out of 2919 (total:2919,skipped:0) (19.46%)
    unit cell:
       6.549(3)  7.481(4) 18.984(8)       
      89.56(4)  93.94(4)  90.34(4)  
      V = 927.8(8) 
    unit cell:
       6.545(3)  7.467(4) 19.025(8)       
      90.0      93.76(5)  90.0      
      V = 927.8(8) 
um TTT end at 0.505236 seconds
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746460!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 12(sub) 113(all), aP(44, 0)    2.33    2.55    3.99 107.76  91.16  92.11 pr:     22.60, r:      22.60
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     2.33     2.55     3.99   107.76    91.16    92.11 prim:     22.60, red:      22.60
UM TTTSOLUTION  1:   2 12(sub) 113(all), aP(44, 0)    2.33    2.55    3.99 107.76  91.16  92.11 pr:     22.60, r:      22.60
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     2.33     2.55     3.99   107.76    91.16    92.11 prim:     22.60, red:      22.60
UM TTTSOLUTION  1:   3 12(sub) 113(all), aP(44, 0)    2.33    2.55    3.99 107.76  91.16  92.11 pr:     22.60, r:      22.60
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     2.33     2.55     3.99   107.76    91.16    92.11 prim:     22.60, red:      22.60
UM TTTSOLUTION  1:   4 12(sub) 113(all), aP(44, 0)    2.33    2.55    3.99 107.76  91.16  92.11 pr:     22.60, r:      22.60
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     2.33     2.55     3.99   107.76    91.16    92.11 prim:     22.60, red:      22.60
Make subset: 0.00026
Make T-vectors: 0.15505
Make unit cell: 0.09176
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.006599    0.000280    0.004681   (  0.000050    0.000366    0.000103 )
      -0.003619    0.004888    0.001683   (  0.000070    0.000510    0.000143 )
      -0.007662   -0.002221   -0.005054   (  0.000070    0.000515    0.000145 )
   M - matrix:
       0.000115   -0.000003    0.000002   (  0.000001    0.000005    0.000001 )
      -0.000003    0.000029    0.000021   (  0.000005    0.000005    0.000003 )
       0.000002    0.000021    0.000050   (  0.000001    0.000003    0.000002 )
    unit cell:
        2.34(9)  5.6(5)  4.23(18)       
      123(7)    93(3)   86(6)     
      V = 46(5) 
   UB - matrix:
      -0.006616    0.000253    0.004700   (  0.000039    0.000281    0.000076 )
      -0.003720    0.003950    0.001952   (  0.000038    0.000271    0.000074 )
      -0.007588   -0.001675   -0.005217   (  0.000056    0.000403    0.000109 )
   M - matrix:
       0.000115   -0.000004    0.000001   (  0.000001    0.000004    0.000001 )
      -0.000004    0.000018    0.000018   (  0.000004    0.000003    0.000003 )
       0.000001    0.000018    0.000053   (  0.000001    0.000003    0.000001 )
    unit cell:
        2.35(9)  7.1(5)  4.18(17)       
      124(7)    94(3)   84(5)     
      V = 57(5) 
   UB - matrix:
      -0.006645    0.000108    0.004750   (  0.000041    0.000351    0.000087 )
      -0.003819    0.002803    0.002248   (  0.000035    0.000301    0.000075 )
      -0.007553   -0.001695   -0.005253   (  0.000052    0.000447    0.000111 )
   M - matrix:
       0.000116    0.000001   -0.000000   (  0.000001    0.000004    0.000001 )
       0.000001    0.000011    0.000016   (  0.000004    0.000002    0.000003 )
      -0.000000    0.000016    0.000055   (  0.000001    0.000003    0.000001 )
    unit cell:
        2.34(17) 10(1)  4.4(3)       
      130(12)    88(6) 93(8)   
      V = 79(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
      -0.006649   -0.000265    0.004822   (  0.000041    0.000351    0.000087 )
      -0.003088    0.009469    0.000384   (  0.000035    0.000301    0.000075 )
      -0.007900   -0.004115   -0.004507   (  0.000052    0.000447    0.000111 )
   M - matrix:
       0.000108    0.000006    0.000004   (  0.000002    0.000001    0.000001 )
       0.000006    0.000103    0.000020   (  0.000001    0.000001    0.000001 )
       0.000004    0.000020    0.000041   (  0.000001    0.000001    0.000001 )
    unit cell:
        2.43(2)  2.60(2)  4.12(3)       
      107.9(8)  92.8(7)  92.5(7)  
      V = 24.6(3) 
   UB - matrix:
      -0.006138   -0.000280    0.004684   (  0.000077    0.000047    0.000057 )
      -0.002932    0.009306    0.000395   (  0.000112    0.000067    0.000082 )
      -0.007832   -0.004090   -0.004370   (  0.000079    0.000048    0.000058 )
   M - matrix:
       0.000108    0.000006    0.000004   (  0.000002    0.000001    0.000001 )
       0.000006    0.000103    0.000020   (  0.000001    0.000001    0.000001 )
       0.000004    0.000020    0.000041   (  0.000001    0.000001    0.000001 )
UB fit with 113 obs out of 2919 (total:2919,skipped:0) (3.87%)
    unit cell:
        2.43(2)  2.60(2)  4.12(3)       
      107.9(8)  92.8(7)  92.5(7)  
      V = 24.6(3) 
um TTT end at 0.392468 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746462!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 17(sub) 97(all), aP(31, 0)    2.78    2.85    2.91  61.72  61.87  80.36 pr:     17.88, r:      17.88
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(31, 0):     2.78     2.85     2.91    61.72    61.87    80.36 prim:     17.88, red:      17.88
UM TTTSOLUTION  1:   2 17(sub) 97(all), aP(31, 0)    2.78    2.85    2.91  61.72  61.87  80.36 pr:     17.88, r:      17.88
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(31, 0):     2.78     2.85     2.91    61.72    61.87    80.36 prim:     17.88, red:      17.88
UM TTTSOLUTION  1:   3 17(sub) 97(all), aP(31, 0)    2.78    2.85    2.91  61.72  61.87  80.36 pr:     17.88, r:      17.88
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(31, 0):     2.78     2.85     2.91    61.72    61.87    80.36 prim:     17.88, red:      17.88
UM TTTSOLUTION  1:   4 17(sub) 97(all), aP(31, 0)    2.78    2.85    2.91  61.72  61.87  80.36 pr:     17.88, r:      17.88
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(31, 0):     2.78     2.85     2.91    61.72    61.87    80.36 prim:     17.88, red:      17.88
Make subset: 0.00021
Make T-vectors: 0.13432
Make unit cell: 0.07721
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.003013   -0.007858    0.007557   (  0.000629    0.000481    0.000146 )
      -0.006473   -0.001535    0.005860   (  0.000475    0.000363    0.000110 )
      -0.002042   -0.003622   -0.005466   (  0.000399    0.000305    0.000093 )
   M - matrix:
       0.000055    0.000041   -0.000050   (  0.000007    0.000006    0.000006 )
       0.000041    0.000077   -0.000049   (  0.000006    0.000008    0.000005 )
      -0.000050   -0.000049    0.000121   (  0.000006    0.000005    0.000003 )
    unit cell:
       4.8(4)  3.7(2)   2.92(13)       
      79(5)   64(6)   118(7)     
      V = 36(4) 
   UB - matrix:
      -0.004365   -0.006867    0.007867   (  0.000494    0.000352    0.000134 )
      -0.005837   -0.002003    0.005706   (  0.000388    0.000276    0.000105 )
      -0.002016   -0.003690   -0.005468   (  0.000319    0.000228    0.000087 )
   M - matrix:
       0.000057    0.000049   -0.000057   (  0.000006    0.000004    0.000005 )
       0.000049    0.000065   -0.000045   (  0.000004    0.000005    0.000004 )
      -0.000057   -0.000045    0.000124   (  0.000005    0.000004    0.000003 )
    unit cell:
       6.6(6)  5.3(4)   3.05(13)       
      95(5)   59(7)   137(13)    
      V = 53(7) 
   UB - matrix:
      -0.004442   -0.006812    0.007864   (  0.000298    0.000222    0.000082 )
      -0.005466   -0.002297    0.005628   (  0.000239    0.000178    0.000065 )
      -0.001956   -0.003781   -0.005466   (  0.000198    0.000148    0.000054 )
   M - matrix:
       0.000053    0.000050   -0.000055   (  0.000004    0.000003    0.000003 )
       0.000050    0.000066   -0.000046   (  0.000003    0.000003    0.000002 )
      -0.000055   -0.000046    0.000123   (  0.000003    0.000002    0.000002 )
    unit cell:
       7.6(5)  5.9(4)   3.11(9)       
      100(4)   57(5)   142(11)   
      V = 62(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 2919 (total:2919,skipped:0) (3.43%)
   UB - matrix:
      -0.000828   -0.009660    0.007150   (  0.000298    0.000222    0.000082 )
      -0.009621    0.000955    0.006535   (  0.000239    0.000178    0.000065 )
      -0.003461   -0.002482   -0.005176   (  0.000198    0.000148    0.000054 )
   M - matrix:
       0.000103    0.000008   -0.000050   (  0.000002    0.000002    0.000001 )
       0.000008    0.000102   -0.000049   (  0.000002    0.000003    0.000002 )
      -0.000050   -0.000049    0.000118   (  0.000001    0.000002    0.000002 )
    unit cell:
       2.81(3)  2.82(3)  2.93(3)       
      62(1)    62(1)    80.9(9)  
      V = 18.0(3) 
   UB - matrix:
      -0.000862   -0.009738    0.006946   (  0.000086    0.000131    0.000107 )
      -0.009520    0.000941    0.006555   (  0.000084    0.000128    0.000105 )
      -0.003476   -0.002441   -0.005179   (  0.000042    0.000064    0.000052 )
   M - matrix:
       0.000103    0.000008   -0.000050   (  0.000002    0.000002    0.000001 )
       0.000008    0.000102   -0.000049   (  0.000002    0.000003    0.000002 )
      -0.000050   -0.000049    0.000118   (  0.000001    0.000002    0.000002 )
UB fit with 97 obs out of 2919 (total:2919,skipped:0) (3.32%)
    unit cell:
       2.81(3)  2.82(3)  2.93(3)       
      62(1)    62(1)    80.9(9)  
      V = 18.0(3) 
um TTT end at 0.352466 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746463!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 14(sub) 116(all), aP(31, 0)    2.21    2.55    3.47  84.74  76.89  65.97 pr:     17.38, r:      17.38
UM TTTSOLUTION  2:   2 19(sub) 95(all), aP(31, 0)    2.15    2.36    4.80  88.36  83.67  79.86 pr:     23.79, r:      23.79
UM TTTSOLUTION  3:   3 14(sub) 95(all), aP(44, 0)    3.47    3.48    4.59  98.17  95.00 106.82 pr:     52.17, r:      52.17
Peak table: 500(sub) 2919(all)
Best cell:    14 indexed, Niggli aP(31, 0):     2.21     2.55     3.47    84.74    76.89    65.97 prim:     17.38, red:      17.38
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   4 13(sub) 85(all), aP(44, 0)    2.64    3.04    3.21 107.70  98.05  99.51 pr:     23.73, r:      23.73
UM TTTSOLUTION  2:   5 15(sub) 80(all), aP(31, 0)    2.41    2.49    3.03  70.96  89.06  80.60 pr:     16.95, r:      16.95
Peak table: 500(sub) 2919(all)
Best cell:    13 indexed, Niggli aP(44, 0):     2.64     3.04     3.21   107.70    98.05    99.51 prim:     23.73, red:      23.73
UM TTTSOLUTION  1:   6 13(sub) 85(all), aP(44, 0)    2.64    3.04    3.21 107.70  98.05  99.51 pr:     23.73, r:      23.73
UM TTTSOLUTION  2:   7 15(sub) 80(all), aP(31, 0)    2.41    2.49    3.03  70.96  89.06  80.60 pr:     16.95, r:      16.95
Peak table: 500(sub) 2919(all)
Best cell:    13 indexed, Niggli aP(44, 0):     2.64     3.04     3.21   107.70    98.05    99.51 prim:     23.73, red:      23.73
UM TTTSOLUTION  1:   8 13(sub) 85(all), aP(44, 0)    2.64    3.04    3.21 107.70  98.05  99.51 pr:     23.73, r:      23.73
UM TTTSOLUTION  2:   9 15(sub) 80(all), aP(31, 0)    2.41    2.49    3.03  70.96  89.06  80.60 pr:     16.95, r:      16.95
Peak table: 500(sub) 2919(all)
Best cell:    13 indexed, Niggli aP(44, 0):     2.64     3.04     3.21   107.70    98.05    99.51 prim:     23.73, red:      23.73
UM TTTSOLUTION  1:  10 13(sub) 85(all), aP(44, 0)    2.64    3.04    3.21 107.70  98.05  99.51 pr:     23.73, r:      23.73
UM TTTSOLUTION  2:  11 15(sub) 80(all), aP(31, 0)    2.41    2.49    3.03  70.96  89.06  80.60 pr:     16.95, r:      16.95
Peak table: 500(sub) 2919(all)
Best cell:    13 indexed, Niggli aP(44, 0):     2.64     3.04     3.21   107.70    98.05    99.51 prim:     23.73, red:      23.73
Make subset: 0.00059
Make T-vectors: 0.21534
Make unit cell: 0.12967
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.007450    0.002719    0.005149   (  0.000198    0.000319    0.000792 )
       0.005701    0.003396   -0.001168   (  0.000136    0.000219    0.000543 )
      -0.002615    0.007860    0.002655   (  0.000160    0.000259    0.000642 )
   M - matrix:
       0.000095    0.000019    0.000025   (  0.000003    0.000003    0.000007 )
       0.000019    0.000081    0.000031   (  0.000003    0.000005    0.000006 )
       0.000025    0.000031    0.000035   (  0.000007    0.000006    0.000009 )
    unit cell:
        2.9(3)   3.4(3)  5.7(6)       
      124(10)  112(9)   87(7)   
      V = 42(6) 
   UB - matrix:
       0.007501    0.002881    0.004899   (  0.000121    0.000196    0.000491 )
       0.005560    0.003204   -0.000548   (  0.000074    0.000120    0.000302 )
      -0.002584    0.007866    0.002705   (  0.000099    0.000161    0.000403 )
   M - matrix:
       0.000094    0.000019    0.000027   (  0.000002    0.000002    0.000004 )
       0.000019    0.000080    0.000034   (  0.000002    0.000003    0.000004 )
       0.000027    0.000034    0.000032   (  0.000004    0.000004    0.000005 )
    unit cell:
        3.0(2)   3.8(2)  6.8(5)       
      131(9)   118(7)   80(5)   
      V = 51(5) 
   UB - matrix:
       0.007861    0.003510    0.003555   (  0.000113    0.000164    0.000377 )
       0.005443    0.003069   -0.000146   (  0.000077    0.000112    0.000257 )
      -0.002470    0.008017    0.002311   (  0.000122    0.000177    0.000406 )
   M - matrix:
       0.000098    0.000024    0.000021   (  0.000002    0.000002    0.000003 )
       0.000024    0.000086    0.000031   (  0.000002    0.000003    0.000004 )
       0.000021    0.000031    0.000018   (  0.000003    0.000004    0.000003 )
    unit cell:
        3.0(3)   4.4(4) 11(1)       
      141(16)  120(10)  76(8) 
      V = 77(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 79 obs out of 2919 (total:2919,skipped:0) (2.71%)
   UB - matrix:
       0.007042    0.002009    0.006813   (  0.000113    0.000164    0.000377 )
       0.006244    0.004250   -0.003453   (  0.000077    0.000112    0.000257 )
      -0.002837    0.007552    0.003436   (  0.000122    0.000177    0.000406 )
   M - matrix:
       0.000097    0.000020    0.000017   (  0.000001    0.000001    0.000001 )
       0.000020    0.000079    0.000024   (  0.000001    0.000001    0.000001 )
       0.000017    0.000024    0.000069   (  0.000001    0.000001    0.000002 )
    unit cell:
        2.64(2)  3.04(2)  3.24(3)       
      107.4(8)  98.1(8)  99.7(7)  
      V = 24.0(4) 
   UB - matrix:
       0.007050    0.001851    0.006726   (  0.000070    0.000070    0.000099 )
       0.006286    0.004376   -0.003319   (  0.000068    0.000067    0.000096 )
      -0.002808    0.007487    0.003520   (  0.000061    0.000060    0.000086 )
   M - matrix:
       0.000097    0.000020    0.000017   (  0.000001    0.000001    0.000001 )
       0.000020    0.000079    0.000024   (  0.000001    0.000001    0.000001 )
       0.000017    0.000024    0.000069   (  0.000001    0.000001    0.000002 )
UB fit with 85 obs out of 2919 (total:2919,skipped:0) (2.91%)
    unit cell:
        2.64(2)  3.04(2)  3.24(3)       
      107.4(8)  98.1(8)  99.7(7)  
      V = 24.0(4) 
um TTT end at 0.493794 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746465!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 7(sub) 87(all), aP(31, 0)    2.04    3.33    3.90  72.63  80.84  88.49 pr:     24.93, r:      24.93
Peak table: 500(sub) 2919(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.04     3.33     3.90    72.63    80.84    88.49 prim:     24.93, red:      24.93
UM TTTSOLUTION  1:   2 7(sub) 87(all), aP(31, 0)    2.04    3.33    3.90  72.63  80.84  88.49 pr:     24.93, r:      24.93
Peak table: 500(sub) 2919(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.04     3.33     3.90    72.63    80.84    88.49 prim:     24.93, red:      24.93
UM TTTSOLUTION  1:   3 7(sub) 87(all), aP(31, 0)    2.04    3.33    3.90  72.63  80.84  88.49 pr:     24.93, r:      24.93
Peak table: 500(sub) 2919(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.04     3.33     3.90    72.63    80.84    88.49 prim:     24.93, red:      24.93
UM TTTSOLUTION  1:   4 7(sub) 87(all), aP(31, 0)    2.04    3.33    3.90  72.63  80.84  88.49 pr:     24.93, r:      24.93
Peak table: 500(sub) 2919(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.04     3.33     3.90    72.63    80.84    88.49 prim:     24.93, red:      24.93
Make subset: 0.00030
Make T-vectors: 0.16373
Make unit cell: 0.10747
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000418    0.006951   -0.002198   (  0.000414    0.000128    0.000391 )
      -0.003826    0.003247    0.001949   (  0.000317    0.000098    0.000299 )
       0.008320    0.000165    0.004438   (  0.000548    0.000170    0.000517 )
   M - matrix:
       0.000084   -0.000014    0.000030   (  0.000009    0.000003    0.000005 )
      -0.000014    0.000059   -0.000008   (  0.000003    0.000002    0.000003 )
       0.000030   -0.000008    0.000028   (  0.000005    0.000003    0.000005 )
    unit cell:
       3.5(3)   3.35(19)  6.1(4)       
      84(5)   127(9)     85(5)   
      V = 55(6) 
   UB - matrix:
      -0.000927    0.006787   -0.001721   (  0.000337    0.000096    0.000317 )
      -0.003182    0.003430    0.001369   (  0.000217    0.000062    0.000204 )
       0.007623   -0.000023    0.005124   (  0.000424    0.000121    0.000399 )
   M - matrix:
       0.000069   -0.000017    0.000036   (  0.000007    0.000003    0.000004 )
      -0.000017    0.000058   -0.000007   (  0.000003    0.000001    0.000002 )
       0.000036   -0.000007    0.000031   (  0.000004    0.000002    0.000004 )
    unit cell:
       5.0(3)   3.44(19)  7.3(5)       
      95(5)   141(11)    76(6)   
      V = 75(7) 
   UB - matrix:
      -0.001071    0.006735   -0.001574   (  0.000210    0.000064    0.000202 )
      -0.002954    0.003506    0.001186   (  0.000126    0.000039    0.000121 )
       0.007250   -0.000148    0.005486   (  0.000257    0.000079    0.000247 )
   M - matrix:
       0.000062   -0.000019    0.000038   (  0.000004    0.000002    0.000002 )
      -0.000019    0.000058   -0.000007   (  0.000002    0.000001    0.000001 )
       0.000038   -0.000007    0.000034   (  0.000002    0.000001    0.000003 )
    unit cell:
       5.9(3)   3.53(13)  7.7(3)       
      100(4)   146(8)     72(4)   
      V = 85(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 82 obs out of 2919 (total:2919,skipped:0) (2.81%)
   UB - matrix:
       0.001345    0.007551   -0.003852   (  0.000210    0.000064    0.000202 )
      -0.007077    0.002209    0.004979   (  0.000126    0.000039    0.000121 )
       0.010193    0.000754    0.002640   (  0.000257    0.000079    0.000247 )
   M - matrix:
       0.000154    0.000002   -0.000012   (  0.000003    0.000001    0.000001 )
       0.000002    0.000062   -0.000016   (  0.000001    0.000001    0.000001 )
      -0.000012   -0.000016    0.000045   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.04(2)  3.33(3)  3.94(4)       
      72.8(8)  82.1(8)  88.9(8)  
      V = 25.4(4) 
   UB - matrix:
       0.001201    0.007529   -0.003811   (  0.000084    0.000076    0.000054 )
      -0.006862    0.002216    0.004908   (  0.000092    0.000084    0.000060 )
       0.010256    0.000812    0.002604   (  0.000108    0.000098    0.000070 )
   M - matrix:
       0.000154    0.000002   -0.000012   (  0.000003    0.000001    0.000001 )
       0.000002    0.000062   -0.000016   (  0.000001    0.000001    0.000001 )
      -0.000012   -0.000016    0.000045   (  0.000001    0.000001    0.000001 )
UB fit with 87 obs out of 2919 (total:2919,skipped:0) (2.98%)
    unit cell:
       2.04(2)  3.33(3)  3.94(4)       
      72.8(8)  82.1(8)  88.9(8)  
      V = 25.4(4) 
um TTT end at 0.413440 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746466!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 17(sub) 81(all), aP(44, 0)    2.06    2.70    2.94 112.47  94.27  98.49 pr:     14.75, r:      14.75
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(44, 0):     2.06     2.70     2.94   112.47    94.27    98.49 prim:     14.75, red:      14.75
UM TTTSOLUTION  1:   2 17(sub) 81(all), aP(44, 0)    2.06    2.70    2.94 112.47  94.27  98.49 pr:     14.75, r:      14.75
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(44, 0):     2.06     2.70     2.94   112.47    94.27    98.49 prim:     14.75, red:      14.75
UM TTTSOLUTION  1:   3 17(sub) 81(all), aP(44, 0)    2.06    2.70    2.94 112.47  94.27  98.49 pr:     14.75, r:      14.75
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(44, 0):     2.06     2.70     2.94   112.47    94.27    98.49 prim:     14.75, red:      14.75
UM TTTSOLUTION  1:   4 17(sub) 81(all), aP(44, 0)    2.06    2.70    2.94 112.47  94.27  98.49 pr:     14.75, r:      14.75
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(44, 0):     2.06     2.70     2.94   112.47    94.27    98.49 prim:     14.75, red:      14.75
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 17(sub) 81(all), aP(44, 0)    2.06    2.70    2.94 112.47  94.27  98.49 pr:     14.75, r:      14.75
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(44, 0):     2.06     2.70     2.94   112.47    94.27    98.49 prim:     14.75, red:      14.75
UM TTTSOLUTION  1:   6 17(sub) 81(all), aP(44, 0)    2.06    2.70    2.94 112.47  94.27  98.49 pr:     14.75, r:      14.75
Peak table: 500(sub) 2919(all)
Best cell:    17 indexed, Niggli aP(44, 0):     2.06     2.70     2.94   112.47    94.27    98.49 prim:     14.75, red:      14.75
Make subset: 0.00024
Make T-vectors: 0.13095
Make unit cell: 0.08617
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.000658    0.008382    0.004923   (  0.000278    0.000243    0.000822 )
      -0.000888    0.006389   -0.000992   (  0.000185    0.000162    0.000548 )
      -0.011671   -0.002152    0.001665   (  0.000389    0.000341    0.001151 )
   M - matrix:
       0.000137    0.000025   -0.000015   (  0.000009    0.000005    0.000014 )
       0.000025    0.000116    0.000031   (  0.000005    0.000005    0.000008 )
      -0.000015    0.000031    0.000028   (  0.000014    0.000008    0.000009 )
    unit cell:
        2.4(3)  3.1(3)   6.3(8)       
      129(15)  64(14)  114(14)  
      V = 32(6) 
   UB - matrix:
       0.000344    0.008669    0.004104   (  0.000137    0.000120    0.000407 )
      -0.000822    0.006373   -0.000737   (  0.000096    0.000084    0.000285 )
      -0.011346   -0.002306    0.002232   (  0.000224    0.000196    0.000667 )
   M - matrix:
       0.000130    0.000024   -0.000023   (  0.000005    0.000003    0.000008 )
       0.000024    0.000121    0.000026   (  0.000003    0.000002    0.000004 )
      -0.000023    0.000026    0.000022   (  0.000008    0.000004    0.000004 )
    unit cell:
        2.9(2)  3.1(2)   7.8(6)       
      131(10)  52(11)  121(10)  
      V = 40(4) 
   UB - matrix:
       0.000269    0.008727    0.003926   (  0.000084    0.000066    0.000252 )
      -0.000764    0.006359   -0.000547   (  0.000058    0.000045    0.000174 )
      -0.011194   -0.002298    0.002331   (  0.000132    0.000104    0.000398 )
   M - matrix:
       0.000126    0.000023   -0.000025   (  0.000003    0.000001    0.000004 )
       0.000023    0.000122    0.000025   (  0.000001    0.000001    0.000003 )
      -0.000025    0.000025    0.000021   (  0.000004    0.000003    0.000003 )
    unit cell:
        3.07(18)  3.17(15)   8.5(4)       
      133(7)     48(8)     124(7)   
      V = 44(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 79 obs out of 2919 (total:2919,skipped:0) (2.71%)
   UB - matrix:
       0.001913    0.007253    0.008688   (  0.000084    0.000066    0.000252 )
      -0.001661    0.007032   -0.003405   (  0.000058    0.000045    0.000174 )
      -0.012188   -0.001824    0.000460   (  0.000132    0.000104    0.000398 )
   M - matrix:
       0.000147    0.000028    0.000020   (  0.000003    0.000002    0.000002 )
       0.000028    0.000107    0.000039   (  0.000002    0.000002    0.000002 )
       0.000020    0.000039    0.000086   (  0.000002    0.000002    0.000002 )
    unit cell:
        2.13(2)  2.70(3)  2.99(4)       
      113(1)    95.3(10) 100(1)    
      V = 15.4(3) 
   UB - matrix:
       0.002074    0.007243    0.008670   (  0.000107    0.000101    0.000126 )
      -0.001512    0.007106   -0.003235   (  0.000095    0.000090    0.000112 )
      -0.011868   -0.001997    0.000278   (  0.000117    0.000110    0.000138 )
   M - matrix:
       0.000147    0.000028    0.000020   (  0.000003    0.000002    0.000002 )
       0.000028    0.000107    0.000039   (  0.000002    0.000002    0.000002 )
       0.000020    0.000039    0.000086   (  0.000002    0.000002    0.000002 )
UB fit with 81 obs out of 2919 (total:2919,skipped:0) (2.77%)
    unit cell:
        2.13(2)  2.70(3)  2.99(4)       
      113(1)    95.3(10) 100(1)    
      V = 15.4(3) 
um TTT end at 0.359772 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746468!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 14(sub) 96(all), aP(31, 0)    2.46    2.56    4.84  85.47  77.17  68.83 pr:     27.72, r:      27.72
UM TTTSOLUTION  2:   2 11(sub) 81(all), aP(44, 0)    2.24    2.26    4.60  99.30  96.52 109.78 pr:     21.29, r:      21.29
Peak table: 500(sub) 2919(all)
Best cell:    14 indexed, Niggli aP(31, 0):     2.46     2.56     4.84    85.47    77.17    68.83 prim:     27.72, red:      27.72
UM TTTSOLUTION  1:   3 14(sub) 96(all), aP(31, 0)    2.46    2.56    4.84  85.47  77.17  68.83 pr:     27.72, r:      27.72
UM TTTSOLUTION  2:   4 11(sub) 81(all), aP(44, 0)    2.24    2.26    4.60  99.30  96.52 109.78 pr:     21.29, r:      21.29
Peak table: 500(sub) 2919(all)
Best cell:    14 indexed, Niggli aP(31, 0):     2.46     2.56     4.84    85.47    77.17    68.83 prim:     27.72, red:      27.72
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 19(sub) 97(all), aP(31, 0)    2.99    3.82    4.68  85.72  87.77  76.89 pr:     51.92, r:      51.92
UM TTTSOLUTION  2:   6 18(sub) 89(all), aP(31, 0)    2.16    2.37    4.17  83.96  82.81  77.05 pr:     20.55, r:      20.55
Peak table: 500(sub) 2919(all)
Best cell:    19 indexed, Niggli aP(31, 0):     2.99     3.82     4.68    85.72    87.77    76.89 prim:     51.92, red:      51.92
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 44(sub) 208(all), aP(44, 0)    8.16   13.61   16.53  91.88  90.83  95.66 pr:   1824.44, r:    1824.44
Peak table: 500(sub) 2919(all)
Best cell:    44 indexed, Niggli aP(44, 0):     8.16    13.61    16.53    91.88    90.83    95.66 prim:   1824.44, red:    1824.44
UM TTTSOLUTION  1:   8 44(sub) 208(all), aP(44, 0)    8.16   13.61   16.53  91.88  90.83  95.66 pr:   1824.44, r:    1824.44
Peak table: 500(sub) 2919(all)
Best cell:    44 indexed, Niggli aP(44, 0):     8.16    13.61    16.53    91.88    90.83    95.66 prim:   1824.44, red:    1824.44
UM TTTSOLUTION  1:   9 44(sub) 208(all), aP(44, 0)    8.16   13.61   16.53  91.88  90.83  95.66 pr:   1824.44, r:    1824.44
Peak table: 500(sub) 2919(all)
Best cell:    44 indexed, Niggli aP(44, 0):     8.16    13.61    16.53    91.88    90.83    95.66 prim:   1824.44, red:    1824.44
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 12(sub) 109(all), aP(44, 0)    3.25    4.05    4.48 105.79  98.72  92.50 pr:     55.82, r:      55.82
UM TTTSOLUTION  2:  11 12(sub) 90(all), aP(31, 0)    2.26    2.91    5.15  82.57  78.02  87.62 pr:     32.83, r:      32.83
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     3.25     4.05     4.48   105.79    98.72    92.50 prim:     55.82, red:      55.82
UM TTTSOLUTION  1:  12 12(sub) 109(all), aP(44, 0)    3.25    4.05    4.48 105.79  98.72  92.50 pr:     55.82, r:      55.82
UM TTTSOLUTION  2:  13 12(sub) 90(all), aP(31, 0)    2.26    2.91    5.15  82.57  78.02  87.62 pr:     32.83, r:      32.83
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     3.25     4.05     4.48   105.79    98.72    92.50 prim:     55.82, red:      55.82
UM TTTSOLUTION  1:  14 12(sub) 109(all), aP(44, 0)    3.25    4.05    4.48 105.79  98.72  92.50 pr:     55.82, r:      55.82
UM TTTSOLUTION  2:  15 12(sub) 90(all), aP(31, 0)    2.26    2.91    5.15  82.57  78.02  87.62 pr:     32.83, r:      32.83
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     3.25     4.05     4.48   105.79    98.72    92.50 prim:     55.82, red:      55.82
UM TTTSOLUTION  1:  16 12(sub) 109(all), aP(44, 0)    3.25    4.05    4.48 105.79  98.72  92.50 pr:     55.82, r:      55.82
UM TTTSOLUTION  2:  17 12(sub) 90(all), aP(31, 0)    2.26    2.91    5.15  82.57  78.02  87.62 pr:     32.83, r:      32.83
Peak table: 500(sub) 2919(all)
Best cell:    12 indexed, Niggli aP(44, 0):     3.25     4.05     4.48   105.79    98.72    92.50 prim:     55.82, red:      55.82
Make subset: 0.00221
Make T-vectors: 0.63391
Make unit cell: 0.45129
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.004213    0.002439   -0.003891   (  0.000296    0.000092    0.000034 )
       0.004571   -0.000669   -0.003279   (  0.000291    0.000090    0.000033 )
      -0.004310   -0.005645   -0.002808   (  0.000602    0.000186    0.000068 )
   M - matrix:
       0.000057    0.000011    0.000014   (  0.000006    0.000004    0.000002 )
       0.000011    0.000038    0.000009   (  0.000004    0.000002    0.000001 )
       0.000014    0.000009    0.000034   (  0.000002    0.000001    0.000001 )
    unit cell:
        3.54(12)   4.24(14)   4.61(14)       
      100(3)     105(3)     100(3)     
      V = 64(3) 
   UB - matrix:
      -0.003941    0.002351   -0.003936   (  0.000290    0.000090    0.000034 )
       0.003756   -0.000430   -0.003183   (  0.000248    0.000077    0.000029 )
      -0.005145   -0.005378   -0.002707   (  0.000620    0.000192    0.000073 )
   M - matrix:
       0.000056    0.000017    0.000017   (  0.000007    0.000004    0.000002 )
       0.000017    0.000035    0.000007   (  0.000004    0.000002    0.000001 )
       0.000017    0.000007    0.000033   (  0.000002    0.000001    0.000001 )
    unit cell:
       3.89(14)   4.62(17)   4.79(16)       
      93(3)     111(3)     110(4)     
      V = 74(4) 
   UB - matrix:
      -0.003605    0.002238   -0.003991   (  0.000300    0.000093    0.000037 )
       0.003225   -0.000274   -0.003121   (  0.000231    0.000072    0.000029 )
      -0.005501   -0.005259   -0.002670   (  0.000652    0.000203    0.000081 )
   M - matrix:
       0.000054    0.000020    0.000019   (  0.000008    0.000004    0.000002 )
       0.000020    0.000033    0.000006   (  0.000004    0.000002    0.000001 )
       0.000019    0.000006    0.000033   (  0.000002    0.000001    0.000001 )
    unit cell:
       4.30(17)   5.0(2)   4.92(18)       
      88(4)     115(4)   117(5)     
      V = 84(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 99 obs out of 2919 (total:2919,skipped:0) (3.39%)
   UB - matrix:
      -0.004305    0.002475   -0.003869   (  0.000300    0.000093    0.000037 )
       0.005567   -0.000959   -0.003388   (  0.000231    0.000072    0.000029 )
      -0.003477   -0.005903   -0.002899   (  0.000652    0.000203    0.000081 )
   M - matrix:
       0.000060    0.000005    0.000008   (  0.000001    0.000000    0.000000 )
       0.000005    0.000042    0.000012   (  0.000000    0.000000    0.000000 )
       0.000008    0.000012    0.000036   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.31(2)  4.06(2)  4.47(3)       
      106.9(5)  98.6(5)  93.4(5)  
      V = 56.4(6) 
   UB - matrix:
      -0.004179    0.002449   -0.003853   (  0.000040    0.000028    0.000025 )
       0.005446   -0.000983   -0.003424   (  0.000052    0.000036    0.000032 )
      -0.003536   -0.005943   -0.003003   (  0.000053    0.000036    0.000033 )
   M - matrix:
       0.000060    0.000005    0.000008   (  0.000001    0.000000    0.000000 )
       0.000005    0.000042    0.000012   (  0.000000    0.000000    0.000000 )
       0.000008    0.000012    0.000036   (  0.000000    0.000000    0.000000 )
UB fit with 109 obs out of 2919 (total:2919,skipped:0) (3.73%)
    unit cell:
        3.31(2)  4.06(2)  4.47(3)       
      106.9(5)  98.6(5)  93.4(5)  
      V = 56.4(6) 
um TTT end at 1.264430 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746471!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:   2 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTTSOLUTION  1:   3 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:   4 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTTSOLUTION  1:   5 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:   6 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTTSOLUTION  1:   7 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:   8 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:  10 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTTSOLUTION  1:  11 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:  12 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:  14 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTTSOLUTION  1:  15 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:  16 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:  18 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
UM TTTSOLUTION  1:  19 6(sub) 93(all), aP(31, 0)    2.14    3.23    8.38  82.69  87.89  87.59 pr:     57.34, r:      57.34
UM TTTSOLUTION  2:  20 5(sub) 97(all), aP(44, 0)    3.27    3.39    9.23  99.22  96.45  99.96 pr:     98.27, r:      98.27
Peak table: 500(sub) 2919(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.14     3.23     8.38    82.69    87.89    87.59 prim:     57.34, red:      57.34
Make subset: 0.00024
Make T-vectors: 0.10944
Make unit cell: 0.06449
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.004244   -0.004312    0.001965   (  0.000234    0.000429    0.000028 )
      -0.004446    0.000566    0.001452   (  0.000221    0.000406    0.000027 )
      -0.007970   -0.003110   -0.001853   (  0.000298    0.000548    0.000036 )
   M - matrix:
       0.000101    0.000041   -0.000000   (  0.000006    0.000005    0.000001 )
       0.000041    0.000029   -0.000002   (  0.000005    0.000005    0.000001 )
      -0.000000   -0.000002    0.000009   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.8(3)  7.3(6)   8.3(7)       
      80(7)   98(7)   139(14)  
      V = 148(19) 
   UB - matrix:
      -0.004354   -0.004141    0.001976   (  0.000117    0.000215    0.000015 )
      -0.004174    0.000075    0.001421   (  0.000088    0.000162    0.000011 )
      -0.007745   -0.003549   -0.001882   (  0.000171    0.000313    0.000022 )
   M - matrix:
       0.000096    0.000045    0.000000   (  0.000003    0.000003    0.000000 )
       0.000045    0.000030   -0.000001   (  0.000003    0.000003    0.000001 )
       0.000000   -0.000001    0.000009   (  0.000000    0.000001    0.000000 )
    unit cell:
       4.8(2)  8.7(4)   8.3(4)       
      81(4)   98(4)   148(10)  
      V = 181(12) 
   UB - matrix:
      -0.004352   -0.004192    0.001974   (  0.000086    0.000163    0.000011 )
      -0.004036   -0.000195    0.001408   (  0.000066    0.000124    0.000009 )
      -0.007642   -0.003809   -0.001893   (  0.000127    0.000239    0.000017 )
   M - matrix:
       0.000094    0.000048    0.000000   (  0.000002    0.000002    0.000000 )
       0.000048    0.000032   -0.000001   (  0.000002    0.000002    0.000001 )
       0.000000   -0.000001    0.000009   (  0.000000    0.000001    0.000000 )
    unit cell:
       5.5(2)  9.4(4)   8.3(3)       
      80(4)   99(4)   152(9)   
      V = 199(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 96 obs out of 2919 (total:2919,skipped:0) (3.29%)
   UB - matrix:
      -0.003048   -0.006401    0.001840   (  0.000086    0.000163    0.000011 )
      -0.006577    0.004480    0.001697   (  0.000066    0.000124    0.000009 )
      -0.009232   -0.000703   -0.001695   (  0.000127    0.000239    0.000017 )
   M - matrix:
       0.000134   -0.000002   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000002    0.000059   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.169(17)  3.28(2)  8.38(6)       
      83.2(6)    87.6(6)  88.2(6)  
      V = 59.1(7) 
   UB - matrix:
      -0.003006   -0.006318    0.001823   (  0.000057    0.000056    0.000013 )
      -0.006489    0.004360    0.001725   (  0.000082    0.000081    0.000018 )
      -0.009119   -0.000752   -0.001680   (  0.000084    0.000083    0.000019 )
   M - matrix:
       0.000134   -0.000002   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000002    0.000059   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000003    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 93 obs out of 2919 (total:2919,skipped:0) (3.19%)
    unit cell:
       2.169(17)  3.28(2)  8.38(6)       
      83.2(6)    87.6(6)  88.2(6)  
      V = 59.1(7) 
um TTT end at 0.315546 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746472!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 50(sub) 254(all), aP(44, 0)    6.54   10.78   28.18  92.54  93.73 105.41 pr:   1906.84, r:    1906.84
Peak table: 500(sub) 2919(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.54    10.78    28.18    92.54    93.73   105.41 prim:   1906.84, red:    1906.84
UM TTTSOLUTION  1:   2 50(sub) 254(all), aP(44, 0)    6.54   10.78   28.18  92.54  93.73 105.41 pr:   1906.84, r:    1906.84
Peak table: 500(sub) 2919(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.54    10.78    28.18    92.54    93.73   105.41 prim:   1906.84, red:    1906.84
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 2919(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   3 8(sub) 81(all), aP(44, 0)    2.28    2.46    3.25  99.59 105.81  93.54 pr:     17.18, r:      17.18
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.28     2.46     3.25    99.59   105.81    93.54 prim:     17.18, red:      17.18
UM TTTSOLUTION  1:   4 8(sub) 81(all), aP(44, 0)    2.28    2.46    3.25  99.59 105.81  93.54 pr:     17.18, r:      17.18
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.28     2.46     3.25    99.59   105.81    93.54 prim:     17.18, red:      17.18
UM TTTSOLUTION  1:   5 8(sub) 81(all), aP(44, 0)    2.28    2.46    3.25  99.59 105.81  93.54 pr:     17.18, r:      17.18
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.28     2.46     3.25    99.59   105.81    93.54 prim:     17.18, red:      17.18
UM TTTSOLUTION  1:   6 8(sub) 81(all), aP(44, 0)    2.28    2.46    3.25  99.59 105.81  93.54 pr:     17.18, r:      17.18
Peak table: 500(sub) 2919(all)
Best cell:     8 indexed, Niggli aP(44, 0):     2.28     2.46     3.25    99.59   105.81    93.54 prim:     17.18, red:      17.18
Make subset: 0.00130
Make T-vectors: 0.46978
Make unit cell: 0.33723
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.007804    0.001337   -0.004982   (  0.000068    0.000533    0.000415 )
      -0.005169    0.003559   -0.000931   (  0.000054    0.000421    0.000327 )
       0.006731    0.005326   -0.003383   (  0.000067    0.000526    0.000409 )
   M - matrix:
       0.000133    0.000007    0.000021   (  0.000002    0.000006    0.000005 )
       0.000007    0.000043   -0.000028   (  0.000006    0.000007    0.000004 )
       0.000021   -0.000028    0.000037   (  0.000005    0.000004    0.000005 )
    unit cell:
       2.5(2)   6.0(6)   6.7(7)       
      40(17)  121(11)  116(10)  
      V = 56(8) 
   UB - matrix:
      -0.007750    0.001271   -0.005053   (  0.000036    0.000218    0.000171 )
      -0.005083    0.003001   -0.001369   (  0.000026    0.000160    0.000126 )
       0.006758    0.004759   -0.003869   (  0.000039    0.000240    0.000188 )
   M - matrix:
       0.000132    0.000007    0.000020   (  0.000001    0.000002    0.000002 )
       0.000007    0.000033   -0.000029   (  0.000002    0.000003    0.000002 )
       0.000020   -0.000029    0.000042   (  0.000002    0.000002    0.000002 )
    unit cell:
       2.64(13)   7.9(4)   7.3(4)       
      33(10)    124(6)   121(6)   
      V = 70(5) 
   UB - matrix:
      -0.007673    0.001059   -0.005218   (  0.000044    0.000239    0.000184 )
      -0.004995    0.002613   -0.001655   (  0.000028    0.000151    0.000116 )
       0.006763    0.004565   -0.004041   (  0.000046    0.000247    0.000191 )
   M - matrix:
       0.000130    0.000010    0.000021   (  0.000001    0.000003    0.000002 )
       0.000010    0.000029   -0.000028   (  0.000003    0.000002    0.000002 )
       0.000021   -0.000028    0.000046   (  0.000002    0.000002    0.000002 )
    unit cell:
       2.88(17)   9.3(5)   7.5(4)       
      31(13)    129(7)   127(7)   
      V = 79(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 77 obs out of 2919 (total:2919,skipped:0) (2.64%)
   UB - matrix:
      -0.007496   -0.001881   -0.007469   (  0.000044    0.000239    0.000184 )
      -0.005686    0.007822    0.002313   (  0.000028    0.000151    0.000116 )
       0.006618    0.006636   -0.002390   (  0.000046    0.000247    0.000191 )
   M - matrix:
       0.000132    0.000012    0.000028   (  0.000002    0.000001    0.000001 )
       0.000012    0.000106    0.000015   (  0.000001    0.000002    0.000001 )
       0.000028    0.000015    0.000065   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.30(2)   2.48(2)  3.31(3)       
      99.0(8)  106.8(9)  93.0(8)  
      V = 17.8(3) 
   UB - matrix:
      -0.007487   -0.001743   -0.007390   (  0.000079    0.000078    0.000084 )
      -0.005630    0.007789    0.002169   (  0.000093    0.000093    0.000100 )
       0.006636    0.006484   -0.002308   (  0.000088    0.000087    0.000094 )
   M - matrix:
       0.000132    0.000012    0.000028   (  0.000002    0.000001    0.000001 )
       0.000012    0.000106    0.000015   (  0.000001    0.000002    0.000001 )
       0.000028    0.000015    0.000065   (  0.000001    0.000001    0.000001 )
UB fit with 81 obs out of 2919 (total:2919,skipped:0) (2.77%)
    unit cell:
       2.30(2)   2.48(2)  3.31(3)       
      99.0(8)  106.8(9)  93.0(8)  
      V = 17.8(3) 
um TTT end at 0.971952 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746480!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2453(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTTSOLUTION  1:   2 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:   3 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTTSOLUTION  1:   4 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:   5 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:   6 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:   7 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:   8 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:   9 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  10 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTTSOLUTION  1:  11 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  12 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  13 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  14 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  15 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  16 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  17 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  19 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  20 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  21 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  22 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  23 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  24 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTTSOLUTION  1:  25 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  26 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  27 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  28 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  29 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  30 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  31 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  33 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  34 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  35 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  36 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  37 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  38 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTTSOLUTION  1:  39 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  40 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  41 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  42 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  43 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  44 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  45 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  47 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  48 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  49 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  50 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  51 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  52 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
UM TTTSOLUTION  1:  53 79(sub) 512(all), mP(33, 1)    6.54    7.50   18.94  89.70  93.80  90.40 pr:    927.84, r:     927.84
UM TTTSOLUTION  2:  54 73(sub) 442(all), aP(44, 0)    9.93    9.99   19.77  98.40 100.74  98.28 pr:   1877.46, r:    1877.46
UM TTTSOLUTION  3:  55 78(sub) 431(all), aP(31, 0)    9.92   19.64   34.55  79.10  89.77  79.48 pr:   6497.49, r:    6497.49
UM TTTSOLUTION  4:  56 85(sub) 409(all), aP(31, 0)    6.55   29.93   30.44  68.54  87.48  89.77 pr:   5544.43, r:    5544.43
UM TTTSOLUTION  5:  57 75(sub) 395(all), aP(44, 0)    9.92   31.41   34.50 114.86  90.29  95.93 pr:   9682.01, r:    9682.01
UM TTTSOLUTION  6:  58 79(sub) 380(all), aP(31, 0)    9.93   10.00   28.48  85.54  82.48  82.06 pr:   2771.07, r:    2771.07
UM TTTSOLUTION  7:  59 80(sub) 341(all), aP(31, 0)    6.56   20.29   29.17  71.95  87.96  87.52 pr:   3685.71, r:    3685.71
Peak table: 500(sub) 2453(all)
Best cell:    79 indexed, Niggli mP(33, 1):     6.54     7.50    18.94    89.70    93.80    90.40 prim:    927.84, red:     927.84
Make subset: 0.00030
Make T-vectors: 0.10290
Make unit cell: 0.16780
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.001817   -0.001529   -0.000937   (  0.000011    0.000006    0.000001 )
       0.002558    0.001109   -0.000928   (  0.000012    0.000007    0.000001 )
       0.002133   -0.002750    0.000155   (  0.000014    0.000008    0.000001 )
   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:
       6.632(15)  7.524(19) 18.95(4)       
      89.62(18)  86.13(17)  88.8(2)  
      V = 943(4) 
   UB - matrix:
      -0.001784   -0.001512   -0.000938   (  0.000011    0.000007    0.000001 )
       0.002532    0.001094   -0.000927   (  0.000012    0.000007    0.000001 )
       0.002123   -0.002757    0.000156   (  0.000014    0.000009    0.000001 )
   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:
       6.703(16)  7.54(2)  18.95(4)       
      89.56(19)  86.05(18) 88.2(2)  
      V = 955(4) 
   UB - matrix:
      -0.001758   -0.001499   -0.000939   (  0.000012    0.000007    0.000001 )
       0.002500    0.001077   -0.000925   (  0.000013    0.000008    0.000001 )
       0.002115   -0.002761    0.000156   (  0.000016    0.000010    0.000001 )
   M - matrix:
       0.000014   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.774(18)  7.56(2) 18.96(4)       
      89.6(2)    86.1(2)  87.6(2)  
      V = 968(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 559 obs out of 2919 (total:2919,skipped:0) (19.15%)
   UB - matrix:
      -0.001858   -0.001550   -0.000936   (  0.000012    0.000007    0.000001 )
       0.002591    0.001128   -0.000930   (  0.000013    0.000008    0.000001 )
       0.002148   -0.002741    0.000154   (  0.000016    0.000010    0.000001 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(3)  7.485(4) 18.972(8)       
      89.59(4)  86.08(4)  89.66(4)  
      V = 927.2(7) 
   No constraint
   UB - matrix:
      -0.001860    0.001545    0.000934   (  0.000002    0.000001    0.000001 )
       0.002599   -0.001132    0.000929   (  0.000002    0.000002    0.000001 )
       0.002137    0.002753   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001860    0.001545    0.000934   (  0.000002    0.000001    0.000001 )
       0.002599   -0.001132    0.000929   (  0.000002    0.000002    0.000001 )
       0.002137    0.002753   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 565 obs out of 2919 (total:2919,skipped:0) (19.36%)
    unit cell:
       6.545(3)  7.485(4) 18.972(8)       
      89.59(4)  93.92(4)  90.34(4)  
      V = 927.2(7) 
    unit cell:
       6.540(3)  7.474(4) 19.007(8)       
      90.0      93.68(6)  90.0      
      V = 927.2(8) 
um TTT end at 0.460977 seconds
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746482!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 2453(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    74 indexed, Niggli aP(44, 0):    13.68    15.01    37.75    95.75    92.68   105.85 prim:   7396.29, red:    7396.29
UM TTTSOLUTION  1:   2 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    74 indexed, Niggli aP(44, 0):    13.68    15.01    37.75    95.75    92.68   105.85 prim:   7396.29, red:    7396.29
UM TTTSOLUTION  1:   3 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    74 indexed, Niggli aP(44, 0):    13.68    15.01    37.75    95.75    92.68   105.85 prim:   7396.29, red:    7396.29
UM TTTSOLUTION  1:   4 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    74 indexed, Niggli aP(44, 0):    13.68    15.01    37.75    95.75    92.68   105.85 prim:   7396.29, red:    7396.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    74 indexed, Niggli aP(44, 0):    13.68    15.01    37.75    95.75    92.68   105.85 prim:   7396.29, red:    7396.29
UM TTTSOLUTION  1:   6 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:   7 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTTSOLUTION  1:   8 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:   9 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTTSOLUTION  1:  10 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:  11 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTTSOLUTION  1:  12 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:  13 86(sub) 457(all), aP(44, 0)   10.86   13.10   14.99  90.06 110.27 110.86 pr:   1850.19, r:    1850.19
UM TTTSOLUTION  3:  14 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:  16 86(sub) 457(all), aP(44, 0)   10.86   13.10   14.99  90.06 110.27 110.86 pr:   1850.19, r:    1850.19
UM TTTSOLUTION  3:  17 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTTSOLUTION  1:  18 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:  19 86(sub) 457(all), aP(44, 0)   10.86   13.10   14.99  90.06 110.27 110.86 pr:   1850.19, r:    1850.19
UM TTTSOLUTION  3:  20 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:  22 86(sub) 457(all), aP(44, 0)   10.86   13.10   14.99  90.06 110.27 110.86 pr:   1850.19, r:    1850.19
UM TTTSOLUTION  3:  23 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
UM TTTSOLUTION  1:  24 76(sub) 452(all), aP(31, 0)    6.47   10.54   14.83  69.90  80.00  75.21 pr:    914.19, r:     914.19
UM TTTSOLUTION  2:  25 86(sub) 457(all), aP(44, 0)   10.86   13.10   14.99  90.06 110.27 110.86 pr:   1850.19, r:    1850.19
UM TTTSOLUTION  3:  26 74(sub) 426(all), aP(44, 0)   13.68   15.01   37.75  95.75  92.68 105.85 pr:   7396.29, r:    7396.29
Peak table: 500(sub) 2453(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.47    10.54    14.83    69.90    80.00    75.21 prim:    914.19, red:     914.19
Make subset: 0.00027
Make T-vectors: 0.13242
Make unit cell: 0.15003
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000218   -0.001825    0.001609   (  0.000012    0.000004    0.000006 )
      -0.003525   -0.000252   -0.000294   (  0.000017    0.000006    0.000008 )
       0.001881   -0.001826   -0.000763   (  0.000012    0.000005    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:
       6.52(3) 10.54(3) 14.90(4)       
      69.8(3)  79.5(3)  75.3(3)  
      V = 924(5) 
   UB - matrix:
      -0.000220   -0.001825    0.001606   (  0.000012    0.000004    0.000005 )
      -0.003509   -0.000259   -0.000287   (  0.000015    0.000006    0.000007 )
       0.001884   -0.001827   -0.000761   (  0.000012    0.000004    0.000005 )
   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:
       6.54(3) 10.53(3) 14.95(4)       
      69.8(2)  79.3(3)  75.3(3)  
      V = 930(5) 
   UB - matrix:
      -0.000223   -0.001824    0.001604   (  0.000011    0.000004    0.000005 )
      -0.003499   -0.000265   -0.000284   (  0.000015    0.000006    0.000007 )
       0.001886   -0.001827   -0.000760   (  0.000011    0.000004    0.000005 )
   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:
       6.56(3) 10.53(3) 14.98(4)       
      69.8(2)  79.1(3)  75.3(3)  
      V = 933(5) 
UM TTT INFO: Smaller volume found! Before: 933.23 after: 466.61
UB fit with 486 obs out of 2919 (total:2919,skipped:0) (16.65%)
   UB - matrix:
       0.000223    0.003207   -0.000221   (  0.000011    0.000004    0.000005 )
       0.003499   -0.000567   -0.000549   (  0.000015    0.000006    0.000007 )
      -0.001886   -0.001519   -0.002586   (  0.000011    0.000004    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.541(3)   7.502(5) 10.495(4)       
      111.07(5)  104.67(4)  90.02(5)  
      V = 462.5(4) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  24 83(sub) 486(all), mI(41, 2)    6.56    7.52   18.95  90.12  93.45  89.39 pr:    466.61, r:     933.23
Primitive unit cell refinement
UB fit with 486 obs out of 2919 (total:2919,skipped:0) (16.65%)
   UB - matrix:
       0.000223    0.003207   -0.000221   (  0.000011    0.000004    0.000005 )
       0.003499   -0.000567   -0.000549   (  0.000015    0.000006    0.000007 )
      -0.001886   -0.001519   -0.002586   (  0.000011    0.000004    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.541(3)   7.502(5) 10.495(4)       
      111.07(5)  104.67(4)  90.02(5)  
      V = 462.5(4) 
   No constraint
   UB - matrix:
       0.000319   -0.003323    0.000109   (  0.000001    0.000002    0.000000 )
       0.003786    0.000316    0.000281   (  0.000002    0.000003    0.000001 )
      -0.000593    0.000221    0.001296   (  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:
       0.000319   -0.003323    0.000109   (  0.000001    0.000002    0.000000 )
       0.003786    0.000316    0.000281   (  0.000002    0.000003    0.000001 )
      -0.000593    0.000221    0.001296   (  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 485 obs out of 2919 (total:2919,skipped:0) (16.62%)
    unit cell:
       6.542(3)  7.504(5) 18.897(5)       
      90.15(3)  93.72(3)  90.02(5)  
      V = 925.6(7) 
    unit cell:
       6.555(3)  7.486(10) 18.905(7)       
      90.0      93.77(3)   90.0      
      V = 926(1) 
um TTT end at 0.496055 seconds
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746486!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 62(sub) 395(all), aP(44, 0)    6.50   20.85   20.98  94.12  96.88  94.33 pr:   2805.48, r:    2805.48
UM TTTSOLUTION  2:   2 52(sub) 296(all), aP(44, 0)    6.52   28.10   64.21  97.21  92.38  94.89 pr:  11604.96, r:   11604.96
UM TTTSOLUTION  3:   3 55(sub) 226(all), aP(31, 0)   26.90   31.48   39.26  70.16  82.64  73.16 pr:  29911.98, r:   29911.98
Peak table: 500(sub) 2453(all)
Best cell:    62 indexed, Niggli aP(44, 0):     6.50    20.85    20.98    94.12    96.88    94.33 prim:   2805.48, red:    2805.48
UM TTTSOLUTION  1:   4 62(sub) 395(all), aP(44, 0)    6.50   20.85   20.98  94.12  96.88  94.33 pr:   2805.48, r:    2805.48
UM TTTSOLUTION  2:   5 52(sub) 296(all), aP(44, 0)    6.52   28.10   64.21  97.21  92.38  94.89 pr:  11604.96, r:   11604.96
UM TTTSOLUTION  3:   6 55(sub) 226(all), aP(31, 0)   26.90   31.48   39.26  70.16  82.64  73.16 pr:  29911.98, r:   29911.98
Peak table: 500(sub) 2453(all)
Best cell:    62 indexed, Niggli aP(44, 0):     6.50    20.85    20.98    94.12    96.88    94.33 prim:   2805.48, red:    2805.48
UM TTTSOLUTION  1:   7 62(sub) 395(all), aP(44, 0)    6.50   20.85   20.98  94.12  96.88  94.33 pr:   2805.48, r:    2805.48
UM TTTSOLUTION  2:   8 52(sub) 296(all), aP(44, 0)    6.52   28.10   64.21  97.21  92.38  94.89 pr:  11604.96, r:   11604.96
UM TTTSOLUTION  3:   9 55(sub) 226(all), aP(31, 0)   26.90   31.48   39.26  70.16  82.64  73.16 pr:  29911.98, r:   29911.98
Peak table: 500(sub) 2453(all)
Best cell:    62 indexed, Niggli aP(44, 0):     6.50    20.85    20.98    94.12    96.88    94.33 prim:   2805.48, red:    2805.48
UM TTTSOLUTION  1:  10 62(sub) 395(all), aP(44, 0)    6.50   20.85   20.98  94.12  96.88  94.33 pr:   2805.48, r:    2805.48
UM TTTSOLUTION  2:  11 55(sub) 226(all), aP(31, 0)   26.90   31.48   39.26  70.16  82.64  73.16 pr:  29911.98, r:   29911.98
Peak table: 500(sub) 2453(all)
Best cell:    62 indexed, Niggli aP(44, 0):     6.50    20.85    20.98    94.12    96.88    94.33 prim:   2805.48, red:    2805.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 62(sub) 395(all), aP(44, 0)    6.50   20.85   20.98  94.12  96.88  94.33 pr:   2805.48, r:    2805.48
UM TTTSOLUTION  2:  13 55(sub) 226(all), aP(31, 0)   26.90   31.48   39.26  70.16  82.64  73.16 pr:  29911.98, r:   29911.98
Peak table: 500(sub) 2453(all)
Best cell:    62 indexed, Niggli aP(44, 0):     6.50    20.85    20.98    94.12    96.88    94.33 prim:   2805.48, red:    2805.48
UM TTTSOLUTION  1:  14 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTTSOLUTION  1:  15 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  16 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  17 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTTSOLUTION  1:  18 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  19 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  20 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTTSOLUTION  1:  21 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  22 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  23 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  25 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  26 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTTSOLUTION  1:  27 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  28 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  29 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  31 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  32 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
UM TTTSOLUTION  1:  33 90(sub) 498(all), aP(44, 0)    9.99   10.53   24.60  90.35  95.26 116.13 pr:   2308.89, r:    2308.89
UM TTTSOLUTION  2:  34 85(sub) 359(all), aP(31, 0)    6.58   10.46   14.58  70.91  79.16  74.14 pr:    906.78, r:     906.78
UM TTTSOLUTION  3:  35 69(sub) 330(all), aP(44, 0)   10.51   24.69   44.51  94.93  91.36  90.35 pr:  11505.28, r:   11505.28
Peak table: 500(sub) 2453(all)
Best cell:    90 indexed, Niggli aP(44, 0):     9.99    10.53    24.60    90.35    95.26   116.13 prim:   2308.89, red:    2308.89
Make subset: 0.00025
Make T-vectors: 0.08816
Make unit cell: 0.17443
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.002595    0.001861   -0.000047   (  0.000020    0.000004    0.000002 )
      -0.000677    0.001868    0.000282   (  0.000016    0.000003    0.000002 )
       0.000636   -0.000307    0.000986   (  0.000008    0.000001    0.000001 )
   M - matrix:
       0.000008    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.31(5) 10.65(5)  24.61(4)       
      89.9(2)  95.7(2)  117.3(5)  
      V = 2388(18) 
   UB - matrix:
       0.002564    0.001865   -0.000045   (  0.000025    0.000005    0.000003 )
      -0.000623    0.001855    0.000276   (  0.000020    0.000004    0.000003 )
       0.000612   -0.000303    0.000988   (  0.000011    0.000002    0.000001 )
   M - matrix:
       0.000007    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.62(7) 10.81(6)  24.60(5)       
      89.5(3)  96.0(3)  118.6(6)  
      V = 2464(20) 
   UB - matrix:
       0.002548    0.001869   -0.000044   (  0.000032    0.000008    0.000004 )
      -0.000584    0.001845    0.000271   (  0.000028    0.000007    0.000004 )
       0.000590   -0.000298    0.000991   (  0.000013    0.000003    0.000002 )
   M - matrix:
       0.000007    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.84(10) 10.93(9)  24.58(7)       
      89.3(4)   96.0(4)  119.6(9)  
      V = 2517(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 425 obs out of 2919 (total:2919,skipped:0) (14.56%)
   UB - matrix:
       0.002638    0.001855   -0.000051   (  0.000032    0.000008    0.000004 )
      -0.000730    0.001880    0.000288   (  0.000028    0.000007    0.000004 )
       0.000658   -0.000312    0.000983   (  0.000013    0.000003    0.000002 )
   M - matrix:
       0.000008    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.988(9) 10.507(9)  24.591(10)       
      90.66(5)  94.24(5)  115.64(9)   
      V = 2317(3) 
   UB - matrix:
       0.002610    0.001866   -0.000059   (  0.000003    0.000002    0.000001 )
      -0.000776    0.001861    0.000293   (  0.000003    0.000001    0.000000 )
       0.000645   -0.000308    0.000980   (  0.000002    0.000001    0.000000 )
   M - matrix:
       0.000008    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 557 obs out of 2919 (total:2919,skipped:0) (19.08%)
    unit cell:
       9.988(9) 10.507(9)  24.591(10)       
      90.66(5)  94.24(5)  115.64(9)   
      V = 2317(3) 
um TTT end at 0.420806 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726746491!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 34(sub) 162(all), mC(27, 2)    7.03    3.49   10.41  89.28 114.71  89.48 pr:    116.17, r:     232.33
Peak table: 500(sub) 2453(all)
Best cell:    34 indexed, Niggli mC(27, 2):     7.03     3.49    10.41    89.28   114.71    89.48 prim:    116.17, red:     232.33
UM TTTSOLUTION  1:   2 34(sub) 162(all), mC(27, 2)    7.03    3.49   10.41  89.28 114.71  89.48 pr:    116.17, r:     232.33
Peak table: 500(sub) 2453(all)
Best cell:    34 indexed, Niggli mC(27, 2):     7.03     3.49    10.41    89.28   114.71    89.48 prim:    116.17, red:     232.33
UM TTTSOLUTION  1:   3 40(sub) 249(all), aP(31, 0)    6.60    7.47   10.07  82.21  85.25  89.81 pr:    490.09, r:     490.09
UM TTTSOLUTION  2:   4 37(sub) 183(all), aP(44, 0)    7.49   11.59   13.35  98.17  99.27  96.46 pr:   1120.50, r:    1120.50
Peak table: 500(sub) 2453(all)
Best cell:    40 indexed, Niggli aP(31, 0):     6.60     7.47    10.07    82.21    85.25    89.81 prim:    490.09, red:     490.09
UM TTTSOLUTION  1:   5 40(sub) 249(all), aP(31, 0)    6.60    7.47   10.07  82.21  85.25  89.81 pr:    490.09, r:     490.09
UM TTTSOLUTION  2:   6 37(sub) 183(all), aP(44, 0)    7.49   11.59   13.35  98.17  99.27  96.46 pr:   1120.50, r:    1120.50
UM TTTSOLUTION  3:   7 36(sub) 146(all), aP(31, 0)    3.46    3.93    4.89  83.78  81.94  64.09 pr:     59.10, r:      59.10
UM TTTSOLUTION  4:   8 35(sub) 139(all), aP(44, 0)    3.05    3.74    4.69  97.52  90.46 108.32 pr:     50.34, r:      50.34
Peak table: 500(sub) 2453(all)
Best cell:    40 indexed, Niggli aP(31, 0):     6.60     7.47    10.07    82.21    85.25    89.81 prim:    490.09, red:     490.09
UM TTTSOLUTION  1:   9 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    77 indexed, Niggli aP(44, 0):    10.85    13.07    14.91   100.22   102.94   110.86 prim:   1847.28, red:    1847.28
UM TTTSOLUTION  1:  10 68(sub) 452(all), mI(41, 2)    6.56    7.44   19.22  89.04  94.95  90.11 pr:    467.29, r:     934.59
UM TTTSOLUTION  2:  11 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.56     7.44    19.22    89.04    94.95    90.11 prim:    467.29, red:     934.59
UM TTTSOLUTION  1:  12 68(sub) 452(all), mI(41, 2)    6.56    7.44   19.22  89.04  94.95  90.11 pr:    467.29, r:     934.59
UM TTTSOLUTION  2:  13 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.56     7.44    19.22    89.04    94.95    90.11 prim:    467.29, red:     934.59
UM TTTSOLUTION  1:  14 68(sub) 452(all), mI(41, 2)    6.56    7.44   19.22  89.04  94.95  90.11 pr:    467.29, r:     934.59
UM TTTSOLUTION  2:  15 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.56     7.44    19.22    89.04    94.95    90.11 prim:    467.29, red:     934.59
UM TTTSOLUTION  1:  16 68(sub) 452(all), mI(41, 2)    6.56    7.44   19.22  89.04  94.95  90.11 pr:    467.29, r:     934.59
UM TTTSOLUTION  2:  17 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
UM TTTSOLUTION  3:  18 61(sub) 413(all), aP(31, 0)    9.85   10.32   15.32  88.98  78.00  66.59 pr:   1394.97, r:    1394.97
Peak table: 500(sub) 2453(all)
Best cell:    68 indexed, Niggli mI(41, 2):     6.56     7.44    19.22    89.04    94.95    90.11 prim:    467.29, red:     934.59
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  20 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  21 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTTSOLUTION  1:  22 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  23 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  24 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTTSOLUTION  1:  25 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  26 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  27 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTTSOLUTION  1:  28 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  29 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  30 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  32 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  33 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTTSOLUTION  1:  34 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  35 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  36 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  38 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  39 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
UM TTTSOLUTION  1:  40 96(sub) 512(all), mI(41, 2)    6.59    7.37   19.13  89.08  93.67  89.96 pr:    463.38, r:     926.76
UM TTTSOLUTION  2:  41 100(sub) 506(all), aP(31, 0)   10.02   10.51   15.21  87.81  77.94  64.75 pr:   1414.90, r:    1414.90
UM TTTSOLUTION  3:  42 77(sub) 467(all), aP(44, 0)   10.85   13.07   14.91 100.22 102.94 110.86 pr:   1847.28, r:    1847.28
Peak table: 500(sub) 2453(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     7.37    19.13    89.08    93.67    89.96 prim:    463.38, red:     926.76
Make subset: 0.00029
Make T-vectors: 0.12255
Make unit cell: 0.25538
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.002727   -0.002463   -0.001860   (  0.000021    0.000012    0.000002 )
       0.001676    0.000199   -0.001838   (  0.000015    0.000009    0.000002 )
       0.002260   -0.002626    0.000340   (  0.000019    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.65(2)   7.43(3) 10.51(3)       
      110.0(3)  104.9(3)  89.1(3)  
      V = 470(3) 
   UB - matrix:
      -0.002703   -0.002452   -0.001864   (  0.000018    0.000010    0.000002 )
       0.001664    0.000194   -0.001840   (  0.000012    0.000007    0.000001 )
       0.002259   -0.002627    0.000335   (  0.000015    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.684(18)   7.45(2) 10.50(2)       
      110.2(2)    104.9(2)  88.7(2)  
      V = 473(2) 
   UB - matrix:
      -0.002680   -0.002441   -0.001868   (  0.000019    0.000011    0.000002 )
       0.001654    0.000190   -0.001843   (  0.000012    0.000007    0.000001 )
       0.002255   -0.002629    0.000331   (  0.000016    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.721(19)   7.47(2) 10.49(3)       
      110.3(3)    104.9(2)  88.3(2)  
      V = 476(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 523 obs out of 2919 (total:2919,skipped:0) (17.92%)
   UB - matrix:
      -0.002789   -0.002476   -0.001865   (  0.000003    0.000003    0.000002 )
       0.001676    0.000205   -0.001854   (  0.000002    0.000002    0.000001 )
       0.002277   -0.002611    0.000312   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.557(5)   7.461(7) 10.491(7)       
      110.39(7)  104.57(6)  89.70(7)  
      V = 463.7(6) 
   No constraint
   UB - matrix:
      -0.001857    0.001542    0.000933   (  0.000002    0.000001    0.000001 )
       0.002601   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002133    0.002759   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001857    0.001542    0.000933   (  0.000002    0.000001    0.000001 )
       0.002601   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002133    0.002759   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 566 obs out of 2919 (total:2919,skipped:0) (19.39%)
    unit cell:
       6.548(3)  7.475(4) 18.993(8)       
      89.52(4)  93.97(4)  90.35(4)  
      V = 927.3(8) 
    unit cell:
       6.543(3)  7.468(4) 19.015(8)       
      90.0      93.68(6)  90.0      
      V = 927.3(8) 
um TTT end at 0.577781 seconds
PT EWALDPRO COMMAND: um i
um i
   No constraint
   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002758   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002758   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 568 obs out of 2919 (total:2919,skipped:0) (19.46%)
    unit cell:
       6.549(3)  7.479(4) 18.993(8)       
      89.52(4)  93.99(4)  90.36(4)  
      V = 927.9(7) 
    unit cell:
       6.544(3)  7.470(4) 19.026(7)       
      90.0      93.75(5)  90.0      
      V = 927.9(7) 
PT EWALDPRO COMMAND: um i
um i
   No constraint
   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002757   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002757   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 568 obs out of 2919 (total:2919,skipped:0) (19.46%)
    unit cell:
       6.549(3)  7.481(4) 18.993(8)       
      89.52(4)  93.98(4)  90.35(4)  
      V = 928.2(7) 
    unit cell:
       6.543(3)  7.472(4) 19.025(8)       
      90.0      93.74(5)  90.0      
      V = 928.2(8) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
OTKP changes: 489 1 1 1 
Original UB matrix
   -0.001857     0.001541     0.000933
    0.002600    -0.001134     0.000928
    0.002134     0.002757    -0.000153
B matrix from QR
    0.153070     0.000751     0.003665
    0.000000     0.133680    -0.000443
    0.000000     0.000000     0.052650
U matrix from found rotations
   -0.483405     0.461884     0.743629
    0.676724    -0.341691     0.652144
    0.555306     0.818481    -0.147392
Determinant of U = 1.000000
Direct lattice from QR:
a  =    6.548905  b  =    7.480817  c  =   18.993245
al =   89.518300  be =   93.984356  ga =   90.354505
Volume = 928.204682
Reciprocal lattice from QR:
a*  =    0.153070  b*  =    0.133682  c*  =    0.052780
al* =   90.458183  be* =   86.018414  ga* =   89.678176
Lattice singular:  0
Initial crystal orientation:
phix = -100.208430   phiy = 33.731800   phiz = -125.539405
Fitting the model with L.-M. par. = 0.000000
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Parameters (initial/current/refine):
Omega Offset        0.000000      0.000000  0
Kappa Offset        0.000000      0.000000  0
Phi Offset          0.000000      0.000000  0
Alpha Value        50.000000     50.000000  0
Beta Value          0.000000      0.000000  0
Theta Offset        0.000000      0.000000  0
Det. D. Scale     647.000000    647.000000  0
Det. Offset X     387.217524    387.217524  1
Det. Offset Y     192.761205    192.761205  1
Det. Rot. X         3.900000      3.900000  1
Det. Rot. Y         0.000000      0.000000  1
Det. Rot. Z         0.000000      0.000000  0
Det. Pixel D        1.000000      1.000000  0
Det. Pixel X        1.000000      1.000000  0
Det. Pixel Y        1.000000      1.000000  0
Det. Alpha         90.000000     90.000000  0
Det. Beta          90.000000     90.000000  0
Det. Gamma         90.000000     90.000000  0
Beam. Rot. Y        0.000000      0.000000  0
Beam. Rot. Z        0.000000      0.000000  0
Cryst. Rot. X    -100.208430   -100.208430  1
Cryst. Rot. Y      33.731800     33.731800  1
Cryst. Rot. Z    -125.539405   -125.539405  1
Rec. latt. a*       0.153070      0.153070  1
Rec. latt. b*       0.133682      0.133682  1
Rec. latt. c*       0.052780      0.052780  1
Rec. latt. al*     90.458183     90.000000  0
Rec. latt. be*     86.018414     86.018414  1
Rec. latt. ga*     89.678176     90.000000  0
Cryst. Dance X      0.000000      0.000000  1
Cryst. Dance Y      0.000000      0.000000  1
Cryst. Dance Z      0.000000      0.000000  0
Sums of observations squared:
Diff. angles (in rads) :           142.634023
Spot X coord. (in pels):      85478490.561146
Spot Y coord. (in pels):      24405860.671710
Observed h indices:               3370.000000
Observed k indices:               3370.000000
Observed l indices:               3370.000000
Cycle 1:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.073396,    0.097521
SX:        0.001398,    0.025106
SY:        0.004032,    0.038678
H:         0.010791,    0.001216
K:         0.013462,    0.001720
L:         0.006457,    0.002253
Resid:     0.075793
GOFUW:     1.062985
Ewald:     0.023433     0.026050     0.038130
Det. Offset X     387.217524     -0.947377    386.270146      0.056907
Det. Offset Y     192.761205     20.567110    213.328316      0.834148
Det. Rot. X         3.900000     -0.453866      3.446134   0.000234209
Det. Rot. Y         0.000000     -0.180631     -0.180631    0.00740312
Cryst. Rot. X    -100.208430      0.181081   -100.027350   0.000208392
Cryst. Rot. Y      33.731800      0.145444     33.877244   0.000206039
Cryst. Rot. Z    -125.539405     -0.275857   -125.815262   0.000183667
Rec. latt. a*       0.153070      0.000065      0.153134   4.45894e-07
Rec. latt. b*       0.133682      0.000293      0.133975    3.4443e-07
Rec. latt. c*       0.052780      0.000055      0.052834   1.29187e-07
Rec. latt. be*     86.018414      0.050077     86.068491   0.000212542
Cryst. Dance X      0.000000      0.023608      0.023608   3.80413e-05
Cryst. Dance Y      0.000000     -0.022288     -0.022288   0.000120835
Cycle 2:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079343,    0.105422
SX:        0.001107,    0.019881
SY:        0.003020,    0.028970
H:         0.008812,    0.000993
K:         0.010302,    0.001316
L:         0.005457,    0.001904
Resid:     0.080741
GOFUW:     0.810803
Ewald:     0.021512     0.020155     0.028764
Det. Offset X     386.270146     -8.268715    378.001431     0.0529215
Det. Offset Y     213.328316    139.954041    353.282357      0.878163
Det. Rot. X         3.446134     -0.000447      3.445687   0.000249644
Det. Rot. Y        -0.180631     -1.241398     -1.422029    0.00778973
Cryst. Rot. X    -100.027350      0.000164   -100.027185   0.000222526
Cryst. Rot. Y      33.877244     -0.001233     33.876012   0.000218793
Cryst. Rot. Z    -125.815262      0.000577   -125.814685   0.000196247
Rec. latt. a*       0.153134     -0.000003      0.153132   4.61937e-07
Rec. latt. b*       0.133975     -0.000017      0.133958   3.73782e-07
Rec. latt. c*       0.052834     -0.000008      0.052826    1.4082e-07
Rec. latt. be*     86.068491     -0.000135     86.068356   0.000226261
Cryst. Dance X      0.023608      0.000019      0.023626   4.05246e-05
Cryst. Dance Y     -0.022288      0.000391     -0.021897   0.000128725
Parameter Det. Offset Y  reset to 242.761205
L.-M. par. = 0.00010
Det. Offset X     386.270146      0.160762    386.430908    0.00132914
Det. Offset Y     213.328316      0.032592    213.360908     0.0115619
Det. Rot. X         3.446134      0.001842      3.447976      0.000249
Det. Rot. Y        -0.180631     -0.000228     -0.180859   0.000102558
Cryst. Rot. X    -100.027350     -0.000964   -100.028314   0.000222232
Cryst. Rot. Y      33.877244     -0.002105     33.875139   0.000218567
Cryst. Rot. Z    -125.815262      0.000019   -125.815243   0.000196137
Rec. latt. a*       0.153134     -0.000004      0.153130   4.61789e-07
Rec. latt. b*       0.133975     -0.000005      0.133970   3.65807e-07
Rec. latt. c*       0.052834     -0.000003      0.052831   1.37567e-07
Rec. latt. be*     86.068491      0.000434     86.068925   0.000226179
Cryst. Dance X      0.023608     -0.000021      0.023586   4.04963e-05
Cryst. Dance Y     -0.022288      0.000006     -0.022282   0.000128086
L.-M. par. = 0.00100
Cycle 3:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079158,    0.105177
SX:        0.001036,    0.018593
SY:        0.003022,    0.028993
H:         0.008637,    0.000974
K:         0.010375,    0.001325
L:         0.005071,    0.001769
Resid:     0.080524
GOFUW:     0.794754
Ewald:     0.021506     0.018881     0.028790
Det. Offset X     386.430908      0.000568    386.431476    0.00110625
Det. Offset Y     213.360908      0.002476    213.363384    0.00364805
Det. Rot. X         3.447976     -0.000007      3.447969   0.000246357
Det. Rot. Y        -0.180859     -0.000022     -0.180880   3.23546e-05
Cryst. Rot. X    -100.028314      0.000002   -100.028312   0.000220076
Cryst. Rot. Y      33.875139      0.000012     33.875151   0.000216596
Cryst. Rot. Z    -125.815243     -0.000002   -125.815246   0.000194898
Rec. latt. a*       0.153130     -0.000000      0.153130   4.59851e-07
Rec. latt. b*       0.133970      0.000000      0.133970   3.64494e-07
Rec. latt. c*       0.052831     -0.000000      0.052831   1.37048e-07
Rec. latt. be*     86.068925     -0.000009     86.068916     0.0002251
Cryst. Dance X      0.023586     -0.000009      0.023578    4.0161e-05
Cryst. Dance Y     -0.022282     -0.000079     -0.022361   0.000122674
Cycle 4:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079160,    0.105180
SX:        0.001036,    0.018593
SY:        0.003022,    0.028993
H:         0.008637,    0.000974
K:         0.010375,    0.001325
L:         0.005071,    0.001769
Resid:     0.080526
GOFUW:     0.794752
Ewald:     0.021506     0.018880     0.028790
Det. Offset X     386.431476     -0.001398    386.430078    0.00132579
Det. Offset Y     213.363384      0.024298    213.387682     0.0115311
Det. Rot. X         3.447969      0.000001      3.447970   0.000248336
Det. Rot. Y        -0.180880     -0.000215     -0.181096   0.000102285
Cryst. Rot. X    -100.028312     -0.000001   -100.028313   0.000221641
Cryst. Rot. Y      33.875151     -0.000000     33.875151   0.000217994
Cryst. Rot. Z    -125.815246      0.000001   -125.815245   0.000195613
Rec. latt. a*       0.153130     -0.000000      0.153130   4.60561e-07
Rec. latt. b*       0.133970     -0.000000      0.133970   3.64834e-07
Rec. latt. c*       0.052831     -0.000000      0.052831   1.37201e-07
Rec. latt. be*     86.068916     -0.000000     86.068916   0.000225586
Cryst. Dance X      0.023578     -0.000001      0.023577   4.03885e-05
Cryst. Dance Y     -0.022361     -0.000007     -0.022368   0.000127745
Cycle 5:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079160,    0.105180
SX:        0.001036,    0.018593
SY:        0.003022,    0.028993
H:         0.008637,    0.000974
K:         0.010375,    0.001325
L:         0.005071,    0.001769
Resid:     0.080526
GOFUW:     0.794752
Ewald:     0.021506     0.018880     0.028790
Det. Offset X     386.430078     -0.014637    386.415442    0.00247171
Det. Offset Y     213.387682      0.242812    213.630494     0.0364348
Det. Rot. X         3.447970     -0.000004      3.447966   0.000248537
Det. Rot. Y        -0.181096     -0.002154     -0.183250   0.000323194
Cryst. Rot. X    -100.028313      0.000002   -100.028311   0.000221801
Cryst. Rot. Y      33.875151      0.000001     33.875152   0.000218136
Cryst. Rot. Z    -125.815245      0.000001   -125.815244   0.000195685
Rec. latt. a*       0.153130      0.000000      0.153130   4.60633e-07
Rec. latt. b*       0.133970     -0.000000      0.133970    3.6488e-07
Rec. latt. c*       0.052831     -0.000000      0.052831   1.37221e-07
Rec. latt. be*     86.068916     -0.000001     86.068915   0.000225634
Cryst. Dance X      0.023577      0.000000      0.023577   4.04129e-05
Cryst. Dance Y     -0.022368      0.000001     -0.022368   0.000128288
Cycle 6:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079160,    0.105180
SX:        0.001036,    0.018593
SY:        0.003022,    0.028993
H:         0.008637,    0.000974
K:         0.010375,    0.001325
L:         0.005071,    0.001769
Resid:     0.080526
GOFUW:     0.794751
Ewald:     0.021506     0.018880     0.028790
Det. Offset X     386.415442     -0.145640    386.269802    0.00698464
Det. Offset Y     213.630494      2.415973    216.046467      0.114328
Det. Rot. X         3.447966     -0.000040      3.447926   0.000248563
Det. Rot. Y        -0.183250     -0.021431     -0.204681    0.00101415
Cryst. Rot. X    -100.028311      0.000020   -100.028292   0.000221818
Cryst. Rot. Y      33.875152      0.000015     33.875167    0.00021815
Cryst. Rot. Z    -125.815244      0.000010   -125.815234   0.000195691
Rec. latt. a*       0.153130      0.000000      0.153130   4.60639e-07
Rec. latt. b*       0.133970     -0.000000      0.133970   3.65009e-07
Rec. latt. c*       0.052831     -0.000000      0.052831   1.37273e-07
Rec. latt. be*     86.068915     -0.000010     86.068905   0.000225638
Cryst. Dance X      0.023577      0.000001      0.023578   4.04152e-05
Cryst. Dance Y     -0.022368      0.000008     -0.022360   0.000128343
Cycle 7:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079156,    0.105174
SX:        0.001036,    0.018593
SY:        0.003022,    0.028993
H:         0.008637,    0.000974
K:         0.010375,    0.001325
L:         0.005071,    0.001769
Resid:     0.080522
GOFUW:     0.794740
Ewald:     0.021506     0.018880     0.028789
Det. Offset X     386.269802     -1.392360    384.877442     0.0203175
Det. Offset Y     216.046467     23.097980    239.144447      0.336524
Det. Rot. X         3.447926     -0.000387      3.447539    0.00024861
Det. Rot. Y        -0.204681     -0.204890     -0.409571    0.00298513
Cryst. Rot. X    -100.028292      0.000181   -100.028111   0.000221823
Cryst. Rot. Y      33.875167      0.000150     33.875318   0.000218151
Cryst. Rot. Z    -125.815234      0.000096   -125.815138   0.000195687
Rec. latt. a*       0.153130     -0.000000      0.153130   4.60621e-07
Rec. latt. b*       0.133970     -0.000002      0.133967   3.66511e-07
Rec. latt. c*       0.052831     -0.000001      0.052830   1.37794e-07
Rec. latt. be*     86.068905     -0.000122     86.068783   0.000225634
Cryst. Dance X      0.023578      0.000007      0.023585   4.04135e-05
Cryst. Dance Y     -0.022360      0.000079     -0.022280   0.000128346
Cycle 8:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079117,    0.105122
SX:        0.001036,    0.018596
SY:        0.003021,    0.028982
H:         0.008633,    0.000973
K:         0.010374,    0.001325
L:         0.005071,    0.001769
Resid:     0.080483
GOFUW:     0.794573
Ewald:     0.021502     0.018885     0.028777
Det. Offset X     384.877442    -10.930834    373.946609     0.0413345
Det. Offset Y     239.144447    181.377655    420.522102      0.685606
Det. Rot. X         3.447539     -0.003655      3.443884   0.000248812
Det. Rot. Y        -0.409571     -1.608844     -2.018414    0.00608143
Cryst. Rot. X    -100.028111      0.000984   -100.027127   0.000221737
Cryst. Rot. Y      33.875318      0.001688     33.877006    0.00021813
Cryst. Rot. Z    -125.815138      0.001079   -125.814059   0.000195631
Rec. latt. a*       0.153130     -0.000026      0.153104   4.69517e-07
Rec. latt. b*       0.133967     -0.000046      0.133922   4.00841e-07
Rec. latt. c*       0.052830     -0.000013      0.052818   1.44748e-07
Rec. latt. be*     86.068783     -0.002868     86.065915   0.000225758
Cryst. Dance X      0.023585     -0.000024      0.023561   4.03941e-05
Cryst. Dance Y     -0.022280      0.000725     -0.021555   0.000128308
Parameter Det. Offset Y  reset to 242.761205
Parameter Det. Rot. Y    reset to  -2.000000
L.-M. par. = 0.00000
Det. Offset X     384.877442     -2.612012    382.265430     0.0202302
Det. Offset Y     239.144447     43.343665    282.488113      0.335154
Det. Rot. X         3.447539     -0.000882      3.446657   0.000248521
Det. Rot. Y        -0.409571     -0.384462     -0.794032    0.00297287
Cryst. Rot. X    -100.028111      0.000201   -100.027910    0.00022171
Cryst. Rot. Y      33.875318      0.000412     33.875729    0.00021806
Cryst. Rot. Z    -125.815138      0.000277   -125.814861     0.0001956
Rec. latt. a*       0.153130     -0.000007      0.153123   4.62593e-07
Rec. latt. b*       0.133967     -0.000012      0.133955   3.73631e-07
Rec. latt. c*       0.052830     -0.000003      0.052827   1.38996e-07
Rec. latt. be*     86.068783     -0.000768     86.068015   0.000225575
Cryst. Dance X      0.023585     -0.000010      0.023575    4.0394e-05
Cryst. Dance Y     -0.022280      0.000177     -0.022103   0.000128286
Parameter Det. Offset Y  reset to 242.761205
L.-M. par. = 0.00000
Det. Offset X     384.877442     -0.303229    384.574213    0.00697576
Det. Offset Y     239.144447      5.034089    244.178537      0.114218
Det. Rot. X         3.447539     -0.000112      3.447427   0.000248439
Det. Rot. Y        -0.409571     -0.044650     -0.454220    0.00101313
Cryst. Rot. X    -100.028111     -0.000017   -100.028128   0.000221702
Cryst. Rot. Y      33.875318      0.000057     33.875375   0.000218039
Cryst. Rot. Z    -125.815138      0.000054   -125.815084   0.000195591
Rec. latt. a*       0.153130     -0.000002      0.153128   4.60652e-07
Rec. latt. b*       0.133967     -0.000003      0.133965    3.6572e-07
Rec. latt. c*       0.052830     -0.000001      0.052830   1.37357e-07
Rec. latt. be*     86.068783     -0.000186     86.068598   0.000225523
Cryst. Dance X      0.023585     -0.000006      0.023579   4.03938e-05
Cryst. Dance Y     -0.022280      0.000025     -0.022255   0.000128274
Parameter Det. Offset Y  reset to 242.761205
L.-M. par. = 0.00001
Det. Offset X     384.877442     -0.030689    384.846753    0.00246845
Det. Offset Y     239.144447      0.511837    239.656284     0.0364142
Det. Rot. X         3.447539     -0.000021      3.447518   0.000248409
Det. Rot. Y        -0.409571     -0.004537     -0.414107   0.000322999
Cryst. Rot. X    -100.028111     -0.000043   -100.028153   0.000221685
Cryst. Rot. Y      33.875318      0.000016     33.875333   0.000218021
Cryst. Rot. Z    -125.815138      0.000028   -125.815110   0.000195583
Rec. latt. a*       0.153130     -0.000002      0.153129   4.60415e-07
Rec. latt. b*       0.133967     -0.000002      0.133966   3.64772e-07
Rec. latt. c*       0.052830     -0.000000      0.052830   1.37161e-07
Rec. latt. be*     86.068783     -0.000117     86.068667   0.000225513
Cryst. Dance X      0.023585     -0.000006      0.023579   4.03915e-05
Cryst. Dance Y     -0.022280      0.000007     -0.022273    0.00012822
Cycle 9:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079113,    0.105117
SX:        0.001035,    0.018589
SY:        0.003022,    0.028988
H:         0.008633,    0.000973
K:         0.010374,    0.001325
L:         0.005071,    0.001769
Resid:     0.080479
GOFUW:     0.794604
Ewald:     0.021500     0.018877     0.028784
Det. Offset X     384.846753     -0.306508    384.540245    0.00697532
Det. Offset Y     239.656284      5.085928    244.742212      0.114212
Det. Rot. X         3.447518     -0.000101      3.447417   0.000248428
Det. Rot. Y        -0.414107     -0.045113     -0.459220    0.00101307
Cryst. Rot. X    -100.028153      0.000027   -100.028126   0.000221694
Cryst. Rot. Y      33.875333      0.000046     33.875380   0.000218031
Cryst. Rot. Z    -125.815110      0.000030   -125.815080   0.000195584
Rec. latt. a*       0.153129     -0.000001      0.153128   4.60641e-07
Rec. latt. b*       0.133966     -0.000001      0.133964    3.6573e-07
Rec. latt. c*       0.052830     -0.000000      0.052830   1.37355e-07
Rec. latt. be*     86.068667     -0.000078     86.068589   0.000225515
Cryst. Dance X      0.023579     -0.000001      0.023578    4.0392e-05
Cryst. Dance Y     -0.022273      0.000020     -0.022253   0.000128269
Parameter Det. Offset Y  reset to 242.761205
L.-M. par. = 0.00001
Det. Offset X     384.846753     -0.031154    384.815599    0.00246834
Det. Offset Y     239.656284      0.516947    240.173230     0.0364125
Det. Rot. X         3.447518     -0.000009      3.447509   0.000248398
Det. Rot. Y        -0.414107     -0.004585     -0.418693   0.000322983
Cryst. Rot. X    -100.028153      0.000001   -100.028152   0.000221677
Cryst. Rot. Y      33.875333      0.000004     33.875337   0.000218014
Cryst. Rot. Z    -125.815110      0.000003   -125.815107   0.000195576
Rec. latt. a*       0.153129     -0.000000      0.153128   4.60395e-07
Rec. latt. b*       0.133966     -0.000000      0.133965   3.64758e-07
Rec. latt. c*       0.052830     -0.000000      0.052830   1.37155e-07
Rec. latt. be*     86.068667     -0.000007     86.068660   0.000225504
Cryst. Dance X      0.023579     -0.000000      0.023579   4.03896e-05
Cryst. Dance Y     -0.022273      0.000002     -0.022271   0.000128214
Cycle 10:
Used  484  out of  515  data points (31 skipped).
Residuals (wR form):
DA:        0.079112,    0.105116
SX:        0.001035,    0.018589
SY:        0.003022,    0.028988
H:         0.008632,    0.000973
K:         0.010374,    0.001325
L:         0.005071,    0.001769
Resid:     0.080478
GOFUW:     0.794600
Ewald:     0.021500     0.018877     0.028784
Det. Offset X     384.815599     -0.309674    384.505925    0.00697512
Det. Offset Y     240.173230      5.138485    245.311715      0.114209
Det. Rot. X         3.447509     -0.000103      3.447406   0.000248425
Det. Rot. Y        -0.418693     -0.045579     -0.464272    0.00101305
Cryst. Rot. X    -100.028152      0.000028   -100.028124   0.000221691
Cryst. Rot. Y      33.875337      0.000048     33.875385   0.000218029
Cryst. Rot. Z    -125.815107      0.000030   -125.815077   0.000195582
Rec. latt. a*       0.153128     -0.000001      0.153128   4.60647e-07
Rec. latt. b*       0.133965     -0.000001      0.133964   3.65753e-07
Rec. latt. c*       0.052830     -0.000000      0.052829   1.37358e-07
Rec. latt. be*     86.068660     -0.000080     86.068579   0.000225513
Cryst. Dance X      0.023579     -0.000001      0.023578   4.03914e-05
Cryst. Dance Y     -0.022271      0.000020     -0.022251   0.000128267
Parameter Det. Offset Y  reset to 242.761205
L.-M. par. = 0.00001
Det. Offset X     384.815599     -0.031477    384.784122    0.00246832
Det. Offset Y     240.173230      0.522299    240.695530      0.036412
Det. Rot. X         3.447509     -0.000010      3.447499   0.000248395
Det. Rot. Y        -0.418693     -0.004633     -0.423326   0.000322979
Cryst. Rot. X    -100.028152      0.000002   -100.028149   0.000221674
Cryst. Rot. Y      33.875337      0.000004     33.875342   0.000218011
Cryst. Rot. Z    -125.815107      0.000003   -125.815104   0.000195574
Rec. latt. a*       0.153128     -0.000000      0.153128    4.6039e-07
Rec. latt. b*       0.133965     -0.000000      0.133965   3.64756e-07
Rec. latt. c*       0.052830     -0.000000      0.052830   1.37154e-07
Rec. latt. be*     86.068660     -0.000008     86.068651   0.000225501
Cryst. Dance X      0.023579     -0.000000      0.023579   4.03891e-05
Cryst. Dance Y     -0.022271      0.000002     -0.022269   0.000128212
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.217524    384.784122         -2.4334      0.00246832  1
Det. Offset Y     192.761205    240.695530         47.9343        0.036412  1
Det. Rot. X         3.900000      3.447499       -0.452501     0.000248395  1
Det. Rot. Y         0.000000     -0.423326       -0.423326     0.000322979  1
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X    -100.208430   -100.028149        0.180281     0.000221674  1
Cryst. Rot. Y      33.731800     33.875342        0.143541     0.000218011  1
Cryst. Rot. Z    -125.539405   -125.815104       -0.275699     0.000195574  1
Rec. latt. a*       0.153070      0.153128     5.87593e-05      4.6039e-07  1
Rec. latt. b*       0.133682      0.133965     0.000283286     3.64756e-07  1
Rec. latt. c*       0.052780      0.052830      5.0244e-05     1.37154e-07  1
Rec. latt. al*     90.458183     90.000000       -0.458183               0  0
Rec. latt. be*     86.018414     86.068651       0.0502375     0.000225501  1
Rec. latt. ga*     89.678176     90.000000        0.321824               0  0
Cryst. Dance X      0.000000      0.023579       0.0235788     4.03891e-05  1
Cryst. Dance Y      0.000000     -0.022269      -0.0222694     0.000128212  1
Cryst. Dance Z      0.000000      0.000000               0               0  0
Correlation matrix:
Det. Offset X   1.00 
Det. Offset Y  -0.89  1.00 
Det. Rot. X    -0.01 -0.00  1.00 
Det. Rot. Y     0.89 -1.00  0.00  1.00 
Cryst. Rot. X  -0.01  0.00 -0.81 -0.00  1.00 
Cryst. Rot. Y   0.03  0.00 -0.83 -0.00  0.63  1.00 
Cryst. Rot. Z   0.00  0.00  0.31 -0.00 -0.57 -0.36  1.00 
Rec. latt. a*  -0.03 -0.01 -0.20  0.01  0.11  0.30 -0.03  1.00 
Rec. latt. b*   0.04 -0.02  0.12  0.02  0.03 -0.25  0.08 -0.13  1.00 
Rec. latt. c*   0.04 -0.02  0.13  0.02 -0.08 -0.02 -0.30 -0.02 -0.06  1.00 
Rec. latt. be* -0.01 -0.00  0.20  0.00  0.02  0.07 -0.60  0.18 -0.09  0.32  1.00 
Cryst. Dance X -0.15 -0.00 -0.27  0.00  0.19  0.13 -0.02  0.30 -0.12 -0.06 -0.09  1.00 
Cryst. Dance Y -0.45 -0.00 -0.12 -0.00  0.14  0.06 -0.06  0.08 -0.06 -0.07 -0.00  0.32  1.00 
                 D     D     D     D     C     C     C     R     R     R     R     C     C
                 e     e     e     e     r     r     r     e     e     e     e     r     r
                 t     t     t     t     y     y     y     c     c     c     c     y     y
                 .     .     .     .     s     s     s     .     .     .     .     s     s
                                         t     t     t                             t     t
                 O     O     R     R     .     .     .     l     l     l     l     .     .
                 f     f     o     o                       a     a     a     a            
                 f     f     t     t     R     R     R     t     t     t     t     D     D
                 s     s     .     .     o     o     o     t     t     t     t     a     a
                 e     e                 t     t     t     .     .     .     .     n     n
                 t     t     X     Y     .     .     .                             c     c
                                                           a     b     c     b     e     e
                 X     Y                 X     Y     Z     *     *     *     e            
                                                                             *     X     Y
Fitting the model with L.-M. par. = 0.000001
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Used  484  out of  515  data points.
Residuals (wR form):
DA:        0.079112,    0.105116
SX:        0.001035,    0.018589
SY:        0.003022,    0.028988
H:         0.008632,    0.000973
K:         0.010374,    0.001325
L:         0.005071,    0.001769
Resid:     0.080478
GOFUW:     0.794600
Ewald:     0.021500     0.018877     0.028784
Final crystal orientation:
phix = -100.028149   phiy = 33.875342   phiz = -125.815104
Final direct lattice:
a  =    6.545870  b  =    7.464616  c  =   18.973360

al =   90.000000  be =   93.931349  ga =   90.000000
Final reciprocal lattice:
a*  =    0.153128  b*  =    0.133965  c*  =    0.052830

al* =   90.000000  be* =   86.068651  ga* =   90.000000
Final lambda0 UB matrix:
   -0.001867     0.001555     0.000937
    0.002588    -0.001154     0.000928
    0.002142     0.002749    -0.000141
Final U matrix:
   -0.485840     0.462390     0.741725
    0.673260    -0.343189     0.654938
    0.557388     0.817568    -0.144573
Final lambda0 B matrix:
    0.003844    -0.000000     0.000091
    0.000000     0.003363    -0.000000
    0.000000     0.000000     0.001323
N# of calculated rec vectors: 515
Refined direct lattice:
a  =    6.562140  b  =    7.482104  c  =   18.994954
al =   89.617473  be =   94.059241  ga =   90.441992
Volume = 930.241026
Refined reciprocal lattice:
a*  =    0.152777  b*  =    0.133659  c*  =    0.052779
al* =   90.352132  be* =   85.943506  ga* =   89.584034
   No constraint
   UB - matrix:
      -0.001857    0.001540    0.000934   (  0.000001    0.000001    0.000000 )
       0.002583   -0.001150    0.000929   (  0.000001    0.000001    0.000000 )
       0.002150    0.002747   -0.000144   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001857    0.001540    0.000934   (  0.000001    0.000001    0.000000 )
       0.002583   -0.001150    0.000929   (  0.000001    0.000001    0.000000 )
       0.002150    0.002747   -0.000144   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 583 obs out of 2919 (total:2919,skipped:0) (19.97%)
    unit cell:
       6.553(3)  7.487(4) 18.989(6)       
      89.64(3)  94.04(3)  90.37(4)  
      V = 929.3(7) 
    unit cell:
       6.553(3)  7.477(3) 19.009(7)       
      90.0      93.79(5)  90.0      
      V = 929.3(7) 
UB fit with 568 obs out of 2919 (total:2919,skipped:0) (19.46%)
   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002757   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(3)  7.481(4) 18.993(8)       
      89.52(4)  93.98(4)  90.35(4)  
      V = 928.2(7) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.22, y0: 192.76, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\bup\exp_7301_Thu-Sep-19-13-48-44-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12735.0, Ph:7436.0, V:4928.0;  
MEMORY INFO: Process info - Handles: 1065, Memory: PF:287.9,peak PF: 412.9, WS: 257.9, peak WS: 381.0
MEMORY INFO: RED G:5.2,H:0.5 (#998),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
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!
 
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\csdsearches_Rigaku\*.*)
DC HKLREDUCTIONLIST INFO: List cleared
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 13:48:51 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002757   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(3)  7.481(4) 18.993(8)       
      89.52(4)  93.98(4)  90.35(4)  
      V = 928.2(7) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.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
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 13:48:51 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001857    0.001541    0.000933   (  0.000002    0.000001    0.000001 )
       0.002600   -0.001134    0.000928   (  0.000002    0.000002    0.000001 )
       0.002134    0.002757   -0.000153   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(3)  7.481(4) 18.993(8)       
      89.52(4)  93.98(4)  90.35(4)  
      V = 928.2(7) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-60.000 - 60.000,480 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: 2720 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\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=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_431.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_431.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_431.rpb
83 of 602 peaks identified as outliers and rejected
519 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
519 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
519 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.94- 2.34  |        52    |    0.040 ( 0.013)   |    0.038 ( 0.010)   |    1.008 ( 0.312)   |
  2.34- 1.86  |        52    |    0.041 ( 0.015)   |    0.037 ( 0.010)   |    0.752 ( 0.277)   |
  1.85- 1.57  |        52    |    0.037 ( 0.006)   |    0.036 ( 0.009)   |    0.700 ( 0.289)   |
  1.57- 1.37  |        52    |    0.041 ( 0.013)   |    0.038 ( 0.010)   |    0.792 ( 0.372)   |
  1.37- 1.26  |        52    |    0.041 ( 0.013)   |    0.037 ( 0.008)   |    0.689 ( 0.307)   |
  1.26- 1.16  |        52    |    0.038 ( 0.011)   |    0.038 ( 0.010)   |    0.768 ( 0.406)   |
  1.16- 1.09  |        52    |    0.038 ( 0.008)   |    0.036 ( 0.007)   |    0.671 ( 0.256)   |
  1.08- 1.01  |        52    |    0.038 ( 0.010)   |    0.039 ( 0.013)   |    0.671 ( 0.233)   |
  1.01- 0.91  |        52    |    0.042 ( 0.011)   |    0.038 ( 0.008)   |    0.684 ( 0.283)   |
  0.91- 0.80  |        51    |    0.041 ( 0.010)   |    0.037 ( 0.008)   |    0.689 ( 0.300)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.94- 0.80  |       519    |    0.040 ( 0.011)   |    0.037 ( 0.010)   |    0.743 ( 0.322)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
UB fit with 469 obs out of 519 (total:519,skipped:0) (90.37%)
   UB - matrix:
      -0.001856    0.001545    0.000933   (  0.000001    0.000001    0.000000 )
       0.002601   -0.001131    0.000927   (  0.000001    0.000001    0.000000 )
       0.002139    0.002752   -0.000154   (  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:
       6.543(2)  7.487(2) 18.994(5)       
      89.58(2)  93.94(2)  90.37(3)  
      V = 928.2(5) 
OTKP changes: 472 1 1 1 
OTKP changes: 472 1 1 1 
OTKP changes: 472 1 1 1 
OTKP changes: 482 1 1 1 
   No constraint
   UB - matrix:
      -0.001854    0.001547    0.000933   (  0.000001    0.000001    0.000000 )
       0.002596   -0.001129    0.000928   (  0.000001    0.000001    0.000000 )
       0.002137    0.002752   -0.000154   (  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:
      -0.001854    0.001547    0.000933   (  0.000001    0.000001    0.000000 )
       0.002596   -0.001129    0.000928   (  0.000001    0.000001    0.000000 )
       0.002137    0.002752   -0.000154   (  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 482 obs out of 519 (total:519,skipped:0) (92.87%)
    unit cell:
       6.5528(17)  7.487(2)  18.984(4)       
      89.62(2)    93.947(19) 90.39(2)  
      V = 929.1(4) 
    unit cell:
       6.555(2)  7.474(3) 19.006(6)       
      90.0      93.81(4)  90.0      
      V = 929.1(6) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 60.000,480 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: 2726 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 482 obs out of 519 (total:519,skipped:0) (92.87%)
    unit cell:
       6.5528(17)  7.487(2)  18.984(4)       
      89.62(2)    93.947(19) 90.39(2)  
      V = 929.1(4) 
    unit cell:
       6.555(2)  7.474(3) 19.006(6)       
      90.0      93.81(4)  90.0      
      V = 929.1(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 483 obs out of 519 (total:519,skipped:0) (93.06%)
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 (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\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=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_431.rpb
79 of 611 peaks identified as outliers and rejected
532 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
532 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
532 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.11- 2.35  |        53    |    0.038 ( 0.010)   |    0.038 ( 0.007)   |    0.974 ( 0.253)   |
  2.34- 1.86  |        53    |    0.041 ( 0.012)   |    0.038 ( 0.012)   |    0.769 ( 0.243)   |
  1.85- 1.58  |        53    |    0.038 ( 0.007)   |    0.036 ( 0.007)   |    0.700 ( 0.220)   |
  1.58- 1.39  |        53    |    0.040 ( 0.011)   |    0.036 ( 0.010)   |    0.715 ( 0.332)   |
  1.37- 1.27  |        53    |    0.039 ( 0.007)   |    0.037 ( 0.008)   |    0.640 ( 0.259)   |
  1.26- 1.16  |        53    |    0.040 ( 0.011)   |    0.038 ( 0.013)   |    0.664 ( 0.290)   |
  1.16- 1.09  |        53    |    0.040 ( 0.010)   |    0.039 ( 0.010)   |    0.640 ( 0.240)   |
  1.09- 1.03  |        53    |    0.039 ( 0.009)   |    0.037 ( 0.010)   |    0.613 ( 0.237)   |
  1.02- 0.91  |        53    |    0.042 ( 0.011)   |    0.038 ( 0.007)   |    0.697 ( 0.308)   |
  0.91- 0.80  |        55    |    0.042 ( 0.010)   |    0.038 ( 0.008)   |    0.687 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.11- 0.80  |       532    |    0.040 ( 0.010)   |    0.037 ( 0.009)   |    0.710 ( 0.285)   |

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  |        54    |    0.038 ( 0.010)   |    0.038 ( 0.007)   |    0.971 ( 0.252)   |
  0.6- 0.8  |        53    |    0.041 ( 0.012)   |    0.038 ( 0.012)   |    0.773 ( 0.249)   |
  0.8- 0.9  |        53    |    0.038 ( 0.007)   |    0.036 ( 0.007)   |    0.688 ( 0.215)   |
  0.9- 1.0  |        53    |    0.040 ( 0.012)   |    0.036 ( 0.010)   |    0.723 ( 0.329)   |
  1.0- 1.1  |        53    |    0.039 ( 0.007)   |    0.037 ( 0.008)   |    0.639 ( 0.258)   |
  1.1- 1.2  |        53    |    0.040 ( 0.012)   |    0.038 ( 0.013)   |    0.654 ( 0.272)   |
  1.2- 1.3  |        53    |    0.039 ( 0.008)   |    0.038 ( 0.010)   |    0.646 ( 0.262)   |
  1.3- 1.4  |        53    |    0.039 ( 0.009)   |    0.037 ( 0.010)   |    0.624 ( 0.242)   |
  1.4- 1.6  |        53    |    0.042 ( 0.011)   |    0.038 ( 0.007)   |    0.696 ( 0.307)   |
  1.6- 1.8  |        54    |    0.042 ( 0.010)   |    0.038 ( 0.008)   |    0.681 ( 0.277)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       532    |    0.040 ( 0.010)   |    0.037 ( 0.009)   |    0.710 ( 0.285)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0595 b=0.93
 e2 dimension: a=0.0083 b=0.99
 e3 dimension: a=-0.2772 b=1.31

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       319 lp-corr:         3
Maximum peak integral for reflections I/sig<=    100 - raw:     15389 lp-corr:        87
Maximum peak integral for reflections I/sig<=  10000 - raw:    105580 lp-corr:       112
PROFFITPEAK - Finished at Thu Sep 19 13:48:55 2024
PROFFITMAIN - Started at Thu Sep 19 13:48:55 2024
OTKP changes: 483 1 1 1 
   No constraint
   UB - matrix:
      -0.001855    0.001544    0.000934   (  0.000001    0.000001    0.000000 )
       0.002585   -0.001142    0.000929   (  0.000001    0.000001    0.000000 )
       0.002151    0.002747   -0.000147   (  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:
      -0.001855    0.001544    0.000934   (  0.000001    0.000001    0.000000 )
       0.002585   -0.001142    0.000929   (  0.000001    0.000001    0.000000 )
       0.002151    0.002747   -0.000147   (  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 499 obs out of 532 (total:532,skipped:0) (93.80%)
    unit cell:
       6.5516(15)  7.490(2)  18.984(4)       
      89.655(18)  93.979(17) 90.44(2)  
      V = 929.3(4) 
    unit cell:
       6.553(2)  7.479(3) 19.001(6)       
      90.0      93.76(4)  90.0      
      V = 929.3(6) 

*** 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 (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\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 - 60.000,480 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: 2776 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 499 obs out of 532 (total:532,skipped:0) (93.80%)
    unit cell:
       6.5516(15)  7.490(2)  18.984(4)       
      89.655(18)  93.979(17) 90.44(2)  
      V = 929.3(4) 
    unit cell:
       6.553(2)  7.479(3) 19.001(6)       
      90.0      93.76(4)  90.0      
      V = 929.3(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 500 obs out of 532 (total:532,skipped:0) (93.98%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003840    0.000025    0.000092   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003352   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001322   (  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:
       0.003840    0.000025    0.000092   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003352   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001322   (  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 500 obs out of 532 (total:532,skipped:0) (93.98%)
    unit cell:
       6.5516(16)  7.489(2)  18.982(3)       
      89.652(18)  93.972(17) 90.44(2)  
      V = 929.1(4) 
    unit cell:
       6.553(2)  7.480(3) 18.995(6)       
      90.0      93.74(4)  90.0      
      V = 929.1(6) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
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=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_431.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 23 reflections under beam stop or inside a detector rejection region
 94 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003840    0.000025    0.000092   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003352   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001322   (  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:
       0.003840    0.000025    0.000092   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003352   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001322   (  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 500 obs out of 532 (total:532,skipped:0) (93.98%)
    unit cell:
       6.5516(16)  7.489(2)  18.982(3)       
      89.652(18)  93.972(17) 90.44(2)  
      V = 929.1(4) 
    unit cell:
       6.553(2)  7.480(3) 18.995(6)       
      90.0      93.74(4)  90.0      
      V = 929.1(6) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Discarded reflections:
 23 reflections under beam stop or inside a detector rejection region
 94 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.rrpprof
2473 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 13:48:58 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
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 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
14 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-508.0000 max=131239.0000
PROFFIT INFO: signal sum lp corr: min=-1.0588 max=117.1623
PROFFIT INFO: background sum: min=3.0000 max=5285.0000
PROFFIT INFO: background sum sig2: min=44.0000 max=12034.0000
PROFFIT INFO: num of signal pixels: min=45 max=315
PROFFIT INFO: Inet: min=-496.6078 max=117162.2734
PROFFIT INFO: sig(Inet): min=9.4796 max=1308.7463
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=349.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      458     890    1202    1410    1549    1927    2189    2348    2433    2449    2457
Percent     18.6    36.2    48.9    57.4    63.0    78.4    89.1    95.6    99.0    99.7   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2473    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         2473    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    117162-      6037           245         19392.40          41.31     100.00
      5977-      2303           245          3565.85          12.54     100.00
      2300-      1240           245          1672.91           7.00     100.00
      1232-       700           245           944.58           4.46      92.65
       697-       393           245           529.04           2.86      31.84
       388-       211           245           295.34           1.69       2.45
       211-        99           245           153.11           1.06       0.41
        99-        22           245            56.64           0.44       0.00
        22-       -62           245           -25.53          -0.24       0.00
       -64-      -497           252          -163.68          -1.01       0.00
------------------------------------------------------------------------------------
    117162-      -497          2457          2634.07           6.99      42.61
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           245         12822.53          30.77       72.65
      1.72-      1.37           245          3249.55           8.90       53.47
      1.37-      1.21           245          3277.50           7.78       55.51
      1.21-      1.09           245          2627.86           6.13       47.35
      1.09-      1.02           245          1336.29           4.27       42.86
      1.02-      0.95           245           827.01           3.08       37.55
      0.95-      0.90           245           706.18           2.80       32.65
      0.90-      0.87           245           716.45           2.73       35.92
      0.87-      0.83           245           414.22           1.92       28.57
      0.83-      0.80           252           426.22           1.66       20.24
------------------------------------------------------------------------------------
      9.48-      0.80          2457          2634.07           6.99       42.61
 
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_7301\plots_red\exp_7301_absscale.dat
Started at Thu Sep 19 13:48:58 2024
Sorting 2457 observations
218 unique observations with >     7.00 F2/sig(F2)
2457 observations in 1 runs
Run #  start #  end #  total #
    1       1     477     477
Total number of frames 477
Maximum number of 218 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2457 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
608 observations >     7.00 F2/sig(F2)
608 observations in 1 runs
Run #  start #  end #  total #
    1       0     152     153
Total number of frames 153
Frame #93 of 153 skipped from refinement
Frame #94 of 153 skipped from refinement
Frame #104 of 153 skipped from refinement
Frame #106 of 153 skipped from refinement
Frame #109 of 153 skipped from refinement
Frame #111 of 153 skipped from refinement
Frame #121 of 153 skipped from refinement
Frame #138 of 153 skipped from refinement
Frame #146 of 153 skipped from refinement
Frame #152 of 153 skipped from refinement
10 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 608 removed 110 = 498, unique = 193)
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)
 
498 observations in 1 runs
Run #  start #  end #  total #
    1       1     152     152
Total number of frames 152
Frame #92 of 152 skipped from refinement
Frame #93 of 152 skipped from refinement
Frame #96 of 152 skipped from refinement
Frame #103 of 152 skipped from refinement
Frame #105 of 152 skipped from refinement
Frame #108 of 152 skipped from refinement
Frame #110 of 152 skipped from refinement
Frame #114 of 152 skipped from refinement
Frame #120 of 152 skipped from refinement
Frame #137 of 152 skipped from refinement
Frame #139 of 152 skipped from refinement
Frame #140 of 152 skipped from refinement
Frame #144 of 152 skipped from refinement
Frame #145 of 152 skipped from refinement
Frame #146 of 152 skipped from refinement
Frame #147 of 152 skipped from refinement
Frame #150 of 152 skipped from refinement
Frame #151 of 152 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
193 unique data precomputed (should be 193)
193 unique data with 498 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 498 removed 0 = 498, unique = 193)
193 unique data precomputed (should be 193)
193 unique data with 498 observations
RMS deviation of equivalent data = 0.20020
Rint = 0.11171
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.11171,  wR=   0.21814
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.11994,  wR=   0.15415,  Acormin=0.215,  Acormax=0.765, Acor_av=0.454
 F test:    Probability=0.000, F=     0.853
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10968,  wR=   0.14623,  Acormin=-0.006,  Acormax=0.792, Acor_av=0.485
 F test:    Probability=0.535, F=     1.010
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09939,  wR=   0.12072,  Acormin=-0.099,  Acormax=0.969, Acor_av=0.564
 F test:    Probability=0.946, F=     1.205
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09705,  wR=   0.11604,  Acormin=-0.053,  Acormax=0.987, Acor_av=0.573
 F test:    Probability=0.973, F=     1.251
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09100,  wR=   0.10283,  Acormin=-0.010,  Acormax=1.091, Acor_av=0.625
 F test:    Probability=0.997, F=     1.388
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009

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:    0.28793
There are 134 active scales (one needs to be fixed)
Refinement control: frame scale #20 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 138 pars with 9591 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.20020
Using Levenberg-Marquardt:    0.00010
New wR=   0.11052
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.09315
Rint for all data:        0.28793 with corrections    0.30871
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11052
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
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.10480
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.09671
Rint for all data:        0.28793 with corrections    0.33290
0 observations identified as outliers and rejected
Cycle 3
wR=   0.10480
Using Levenberg-Marquardt:    0.01000
New wR=   0.10389
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.10215
Rint for all data:        0.28793 with corrections    0.34194
0 observations identified as outliers and rejected
Cycle 4
wR=   0.10389
Using Levenberg-Marquardt:    0.00100
New wR=   0.35055
Using Levenberg-Marquardt:    0.01000
New wR=   0.10091
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.10033
Rint for all data:        0.28793 with corrections    0.33493
0 observations identified as outliers and rejected
Cycle 5
wR=   0.10091
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=   0.10089
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.10082
Rint for all data:        0.28793 with corrections    0.33693
Final wR=   0.10089
Final frame scales: Min=  0.8982 Max=  1.7149
Absorption correction factors out of range!
Negative absorption correction factors! Trying with lower orders of spherical harmonics
There are 134 active scales (one needs to be fixed)
Refinement control: frame scale #20 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 133 pars with 8911 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.52104
Using Levenberg-Marquardt:    0.00010
New wR=   0.15395
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.09573
Rint for all data:        0.28793 with corrections    0.28208
0 observations identified as outliers and rejected
Cycle 2
wR=   0.15395
Using Levenberg-Marquardt:    0.00001
New wR=   0.37724
Using Levenberg-Marquardt:    0.00010
New wR=   0.40589
Using Levenberg-Marquardt:    0.00100
New wR=   0.34588
Using Levenberg-Marquardt:    0.01000
New wR=   0.12488
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08812
Rint for all data:        0.28793 with corrections    0.29480
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12488
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=   0.12528
Using Levenberg-Marquardt:    1.00000
New wR=   0.12370
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08726
Rint for all data:        0.28793 with corrections    0.29433
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12370
Using Levenberg-Marquardt:    0.10000
New wR=   0.12468
Using Levenberg-Marquardt:    1.00000
New wR=   0.12351
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08767
Rint for all data:        0.28793 with corrections    0.29397
0 observations identified as outliers and rejected
Cycle 5
wR=   0.12351
Using Levenberg-Marquardt:    0.10000
New wR=   0.12435
Using Levenberg-Marquardt:    1.00000
New wR=   0.12336
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08785
Rint for all data:        0.28793 with corrections    0.29365
0 observations identified as outliers and rejected
Final wR=   0.12336
Final frame scales: Min=  0.6302 Max=  1.4531
6 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-599.5671 max=99138.4531
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=8.4764 max=1168.4421
PROFFIT INFO: 35 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_7301\exp_7301.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/478
2422 reflections read from tmp file
245 reflections are rejected (196 as outliers, 49 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    416     95    265

Initial Chi^2=   3.92323
Cycle 1, Chi^2=   0.96566
Current error model SIG(F2)^2 =   4.41*(I_RAW + I_BACK)+(0.13260*<F2>)^2
Cycle 2, Chi^2=   0.99895
Current error model SIG(F2)^2 =   4.55*(I_RAW + I_BACK)+(0.09453*<F2>)^2
Cycle 3, Chi^2=   1.00068
Current error model SIG(F2)^2 =   4.69*(I_RAW + I_BACK)+(0.07760*<F2>)^2
Cycle 4, Chi^2=   1.00051
Current error model SIG(F2)^2 =   4.76*(I_RAW + I_BACK)+(0.07028*<F2>)^2
Cycle 5, Chi^2=   1.00028
Current error model SIG(F2)^2 =   4.79*(I_RAW + I_BACK)+(0.06702*<F2>)^2
Cycle 6, Chi^2=   1.00014
Current error model SIG(F2)^2 =   4.81*(I_RAW + I_BACK)+(0.06551*<F2>)^2
Cycle 7, Chi^2=   1.00007
Current error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06481*<F2>)^2
Cycle 8, Chi^2=   1.00003
Current error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06447*<F2>)^2
Cycle 9, Chi^2=   1.00002
Current error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06431*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06431*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     99138-      5673           242         18735.52          11.25     100.00
      5672-      2205           242          3501.24           5.38      98.76
      2198-      1201           242          1652.53           3.18      52.07
      1199-       694           242           921.28           2.08      10.74
       693-       392           242           518.81           1.32       0.83
       392-       223           242           300.07           0.81       0.00
       223-       101           242           159.39           0.49       0.41
       101-        22           242            58.74           0.21       0.00
        22-       -62           242           -23.60          -0.08       0.00
       -62-      -600           244          -169.08          -0.38       0.00
------------------------------------------------------------------------------------
     99138-      -600          2422          2563.23           2.42      26.26
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.72           242         12554.80           7.61       68.60
      1.70-      1.37           242          3082.22           3.43       40.91
      1.37-      1.21           242          3166.38           3.12       37.19
      1.21-      1.09           242          2502.88           2.58       33.06
      1.08-      1.02           242          1326.75           1.91       22.73
      1.02-      0.95           242           801.68           1.41       16.12
      0.95-      0.90           242           694.17           1.25       12.81
      0.90-      0.87           242           706.32           1.27       16.94
      0.87-      0.83           242           396.07           0.89        8.26
      0.83-      0.80           244           418.78           0.77        6.15
------------------------------------------------------------------------------------
      9.48-      0.80          2422          2563.23           2.42       26.26
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.72           242         12554.80           7.61       68.60
      9.48-      1.37           484          7818.51           5.52       54.75
      9.48-      1.21           726          6267.80           4.72       48.90
      9.48-      1.09           968          5326.57           4.19       44.94
      9.48-      1.02          1210          4526.61           3.73       40.50
      9.48-      0.95          1452          3905.78           3.34       36.43
      9.48-      0.90          1694          3446.98           3.05       33.06
      9.48-      0.87          1936          3104.40           2.82       31.04
      9.48-      0.83          2178          2803.47           2.61       28.51
      9.48-      0.80          2422          2563.23           2.42       26.26
------------------------------------------------------------------------------------
      9.48-      0.80          2422          2563.23           2.42       26.26
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:99138.453,used system gain:1.0)!

Without outlier rejection...
Rint      0.272; Rsigma      0.216:  data 2422  -> merged 853
With outlier rejection (microED)...
Rint      0.178; Rsigma      0.216:  data 2325  -> merged 853
Rejected total: 97, method 'ADD' 65, method 'SUB' 32

Completeness
direct cell (a, b, c) = (6.553, 7.480, 18.995), (alpha, beta, gamma) = (90.000, 93.737, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800671, 9.477385


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

   range              data     theory  redun    '%'       total
  18.98 -    1.79       84      103     2.38    81.55      200
   1.79 -    1.40       86      103     2.70    83.50      232
   1.40 -    1.21       85      103     2.73    82.52      232
   1.21 -    1.09       82      103     2.80    79.61      230
   1.09 -    1.02       88      103     2.84    85.44      250
   1.02 -    0.95       84      103     2.69    81.55      226
   0.95 -    0.90       90      103     2.87    87.38      258
   0.90 -    0.87       87      103     2.67    84.47      232
   0.87 -    0.83       80      103     2.95    77.67      236
   0.83 -    0.80       88      108     2.62    81.48      231
 ---------------------------------------------------------------
  18.98 -    0.80      854     1035     2.72    82.51     2327
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:48:59 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: 

   6.551620   7.489300  18.981780  89.6523  93.9721  90.4441 

    2325 Reflections read from file exp_7301.hkl

    1094 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =   12.13


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


N (total) =           0    541    537    538      0    808    723    724   1094


N (int>3sigma) =      0    259    326    289      0    437    399    397    602


Mean intensity =    0.0   46.0   54.5   42.2    0.0   47.6   47.8   51.8   50.3


Mean int/sigma =    0.0   11.3   13.3   11.7    0.0   12.1   11.0   12.4   12.1

Lattice type: I chosen          Volume:       929.10

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

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:       6.552    7.489   10.502   69.30   75.40   89.56 

Niggli form:     a.a =    42.924      b.b =    56.090      c.c =   110.282
                 b.c =    27.804      a.c =    17.345      a.b =     0.380 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.450    MONOCLINIC I-lattice R(int) = 0.165 [   683] Vol =    929.1
Cell:    6.552   7.489  18.982   89.65   93.97   90.44    Volume:       929.10
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) = 0.137 [   503] Vol =    464.6
Cell:    6.552   7.489  10.502   69.30   75.40   89.56    Volume:       464.55
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    541    537    538      0    808    723    724   1094


N (int>3sigma) =      0    259    326    289      0    437    399    397    602


Mean intensity =    0.0   46.0   54.5   42.2    0.0   47.6   47.8   51.8   50.3


Mean int/sigma =    0.0   11.3   13.3   11.7    0.0   12.1   11.0   12.4   12.1


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.240 [expected .968 centrosym and .736 non-centrosym]

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


 N        64    58    26
 N I>3s   46     3    21
 <I>    84.2   1.7 197.9
 <I/s>  19.9   0.8  40.6


  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    0.147      304        6.552 7.489 18.982  89.65 93.97 90.44
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.147      304        20.505 7.489 6.552  90.44 112.56 89.54
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.147      304        18.982 7.489 20.505  89.54 161.41 90.35
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.164      656        6.552 7.489 18.982  89.65 93.97 90.44
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.164      656        20.505 7.489 6.552  90.44 112.56 89.54
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.165      683        18.982 7.489 20.505  89.54 161.41 90.35

 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 
Formula Edit Menu: Failed to add menu item info: Import formula from res file
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


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_7301\exp_7301.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5528 7.4803 18.9952 90.0000 93.7370 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2422,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 469
Resolution range: ( 9.468 - 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_7301\exp_7301_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  
-----------------------------------------------------------------------------------------------------------------
     97034-     5444      252      229        88       2.6       19097.05      11.06    0.095    0.082    0.136
      5444-     2054      257      227        85       2.7        3361.04       4.77    0.235    0.194    0.347
      2054-     1181      257      236        85       2.8        1357.82       2.51    0.411    0.294    0.506
      1181-      715      263      251        85       3.0         853.03       1.76    0.485    0.341    0.625
       715-      475      256      251        85       3.0         566.89       1.31    0.556    0.393    0.715
       475-      301      226      223        85       2.6         368.92       0.93    0.581    0.429    0.731
       301-      185      231      229        85       2.7         233.16       0.60    0.683    0.499    0.895
       185-       88      250      249        85       2.9         132.16       0.37    0.812    0.568    1.372
        88-       -9      238      238        85       2.8          37.86       0.13    0.924    0.670    3.179
        -9-     -537      192      192        85       2.3         -82.45      -0.11    0.841    0.699    0.000
-----------------------------------------------------------------------------------------------------------------
     97034-     -537     2422     2325       853       2.7        2569.80       2.33    0.178    0.141    0.235
 

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      220      200       84                2.4       14692.18      8.35     0.100    0.087    0.141    0.900
  1.78- 1.39      247      230       85                2.7        3215.07      3.39     0.216    0.176    0.328    0.891
  1.39- 1.21      249      234       86                2.7        3184.49      3.07     0.147    0.117    0.182    0.983
  1.21- 1.09      242      230       82                2.8        2394.99      2.47     0.177    0.131    0.252    0.963
  1.09- 1.02      260      250       88                2.8        1335.04      1.78     0.398    0.319    0.569    0.215
  1.02- 0.95      231      226       84                2.7         797.95      1.39     0.307    0.223    0.385    0.903
  0.95- 0.90      268      258       90                2.9         641.54      1.16     0.459    0.317    0.608    0.789
  0.90- 0.86      239      234       87                2.7         600.64      1.13     0.365    0.264    0.485    0.866
  0.86- 0.83      237      234       80                2.9         348.35      0.80     0.502    0.331    0.627    0.739
  0.83- 0.80      229      229       87                2.6         433.08      0.79     0.385    0.293    0.578    0.824
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     2422     2325      853                2.7        2569.80      2.33     0.178    0.141    0.235    0.924
 

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      200      103       84    81.6        2.4       14692.18     13.57     0.100    0.087    0.141    0.900
  1.78- 1.39      230      103       85    82.5        2.7        3215.07      5.93     0.216    0.176    0.328    0.891
  1.39- 1.21      234      103       86    83.5        2.7        3184.49      5.06     0.147    0.117    0.182    0.983
  1.21- 1.09      230      103       82    79.6        2.8        2394.99      4.33     0.177    0.131    0.252    0.963
  1.09- 1.02      250      103       88    85.4        2.8        1335.04      3.18     0.398    0.319    0.569    0.215
  1.02- 0.95      226      103       84    81.6        2.7         797.95      2.35     0.307    0.223    0.385    0.903
  0.95- 0.90      258      103       90    87.4        2.9         641.54      2.16     0.459    0.317    0.608    0.789
  0.90- 0.86      234      103       87    84.5        2.7         600.64      1.96     0.365    0.264    0.485    0.866
  0.86- 0.83      234      103       80    77.7        2.9         348.35      1.51     0.502    0.331    0.627    0.739
  0.83- 0.80      229      104       87    83.7        2.6         433.08      1.41     0.385    0.293    0.578    0.824
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     2325     1031      853    82.7        2.7        2569.80      3.99     0.178    0.141    0.235    0.924
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_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:
      -0.001855    0.001544    0.000934   (  0.000001    0.000001    0.000000 )
       0.002585   -0.001142    0.000929   (  0.000001    0.000001    0.000000 )
       0.002151    0.002747   -0.000148   (  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:
      -0.001855    0.001544    0.000934   (  0.000001    0.000001    0.000000 )
       0.002585   -0.001142    0.000929   (  0.000001    0.000001    0.000000 )
       0.002151    0.002747   -0.000148   (  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:
       6.5516(16)  7.489(2)  18.982(3)       
      89.652(18)  93.972(17) 90.44(2)  
      V = 929.1(4) 
    unit cell:
       6.553(2)  7.480(3) 18.995(6)       
      90.0      93.74(4)  90.0      
      V = 929.1(6) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
14 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-508.0000 max=131239.0000
PROFFIT INFO: signal sum lp corr: min=-1.0588 max=117.1623
PROFFIT INFO: background sum: min=3.0000 max=5285.0000
PROFFIT INFO: background sum sig2: min=44.0000 max=12034.0000
PROFFIT INFO: num of signal pixels: min=45 max=315
PROFFIT INFO: Inet: min=-496.6078 max=117162.2734
PROFFIT INFO: sig(Inet): min=9.4796 max=1308.7463
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=349.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      916    1780    2404    2820    3098    3854    4378    4696    4866    4898    4914
Percent     18.6    36.2    48.9    57.4    63.0    78.4    89.1    95.6    99.0    99.7   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2473    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         2473    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    117162-      6037           245         19392.40          41.31     100.00
      5977-      2303           245          3565.85          12.54     100.00
      2300-      1240           245          1672.91           7.00     100.00
      1232-       700           245           944.58           4.46      92.65
       697-       393           245           529.04           2.86      31.84
       388-       211           245           295.34           1.69       2.45
       211-        99           245           153.11           1.06       0.41
        99-        22           245            56.64           0.44       0.00
        22-       -62           245           -25.53          -0.24       0.00
       -64-      -497           252          -163.68          -1.01       0.00
------------------------------------------------------------------------------------
    117162-      -497          2457          2634.07           6.99      42.61
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           245         12822.53          30.77       72.65
      1.72-      1.37           245          3249.55           8.90       53.47
      1.37-      1.21           245          3277.50           7.78       55.51
      1.21-      1.09           245          2627.86           6.13       47.35
      1.09-      1.02           245          1336.29           4.27       42.86
      1.02-      0.95           245           827.01           3.08       37.55
      0.95-      0.90           245           706.18           2.80       32.65
      0.90-      0.87           245           716.45           2.73       35.92
      0.87-      0.83           245           414.22           1.92       28.57
      0.83-      0.80           252           426.22           1.66       20.24
------------------------------------------------------------------------------------
      9.48-      0.80          2457          2634.07           6.99       42.61
 
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_7301\plots_red\exp_7301_absscale.dat
Started at Thu Sep 19 13:49:07 2024
Sorting 2457 observations
218 unique observations with >     7.00 F2/sig(F2)
2457 observations in 1 runs
Run #  start #  end #  total #
    1       1     477     477
Total number of frames 477
Maximum number of 218 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2457 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
608 observations >     7.00 F2/sig(F2)
608 observations in 1 runs
Run #  start #  end #  total #
    1       0     152     153
Total number of frames 153
Frame #93 of 153 skipped from refinement
Frame #94 of 153 skipped from refinement
Frame #104 of 153 skipped from refinement
Frame #106 of 153 skipped from refinement
Frame #109 of 153 skipped from refinement
Frame #111 of 153 skipped from refinement
Frame #121 of 153 skipped from refinement
Frame #138 of 153 skipped from refinement
Frame #146 of 153 skipped from refinement
Frame #152 of 153 skipped from refinement
10 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 608 removed 110 = 498, unique = 193)
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)
 
498 observations in 1 runs
Run #  start #  end #  total #
    1       1     152     152
Total number of frames 152
Frame #92 of 152 skipped from refinement
Frame #93 of 152 skipped from refinement
Frame #96 of 152 skipped from refinement
Frame #103 of 152 skipped from refinement
Frame #105 of 152 skipped from refinement
Frame #108 of 152 skipped from refinement
Frame #110 of 152 skipped from refinement
Frame #114 of 152 skipped from refinement
Frame #120 of 152 skipped from refinement
Frame #137 of 152 skipped from refinement
Frame #139 of 152 skipped from refinement
Frame #140 of 152 skipped from refinement
Frame #144 of 152 skipped from refinement
Frame #145 of 152 skipped from refinement
Frame #146 of 152 skipped from refinement
Frame #147 of 152 skipped from refinement
Frame #150 of 152 skipped from refinement
Frame #151 of 152 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
193 unique data precomputed (should be 193)
193 unique data with 498 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 498 removed 0 = 498, unique = 193)
193 unique data precomputed (should be 193)
193 unique data with 498 observations
RMS deviation of equivalent data = 0.20020
Rint = 0.11171
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.11171,  wR=   0.21814
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.11994,  wR=   0.15415,  Acormin=0.215,  Acormax=0.765, Acor_av=0.454
 F test:    Probability=0.000, F=     0.853
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10968,  wR=   0.14623,  Acormin=-0.006,  Acormax=0.792, Acor_av=0.485
 F test:    Probability=0.535, F=     1.010
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09939,  wR=   0.12072,  Acormin=-0.099,  Acormax=0.969, Acor_av=0.564
 F test:    Probability=0.946, F=     1.205
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09705,  wR=   0.11604,  Acormin=-0.053,  Acormax=0.987, Acor_av=0.573
 F test:    Probability=0.973, F=     1.251
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09100,  wR=   0.10283,  Acormin=-0.010,  Acormax=1.091, Acor_av=0.625
 F test:    Probability=0.997, F=     1.388
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.011
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009

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:    0.28793
There are 134 active scales (one needs to be fixed)
Refinement control: frame scale #20 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 138 pars with 9591 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.20020
Using Levenberg-Marquardt:    0.00010
New wR=   0.11052
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.09315
Rint for all data:        0.28793 with corrections    0.30871
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11052
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
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.10480
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.09671
Rint for all data:        0.28793 with corrections    0.33290
0 observations identified as outliers and rejected
Cycle 3
wR=   0.10480
Using Levenberg-Marquardt:    0.01000
New wR=   0.10389
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.10215
Rint for all data:        0.28793 with corrections    0.34194
0 observations identified as outliers and rejected
Cycle 4
wR=   0.10389
Using Levenberg-Marquardt:    0.00100
New wR=   0.35055
Using Levenberg-Marquardt:    0.01000
New wR=   0.10091
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.10033
Rint for all data:        0.28793 with corrections    0.33493
0 observations identified as outliers and rejected
Cycle 5
wR=   0.10091
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=   0.10089
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.10082
Rint for all data:        0.28793 with corrections    0.33693
Final wR=   0.10089
Final frame scales: Min=  0.8982 Max=  1.7149
Absorption correction factors out of range!
Negative absorption correction factors! Trying with lower orders of spherical harmonics
There are 134 active scales (one needs to be fixed)
Refinement control: frame scale #20 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 133 pars with 8911 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.52104
Using Levenberg-Marquardt:    0.00010
New wR=   0.15395
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.09573
Rint for all data:        0.28793 with corrections    0.28208
0 observations identified as outliers and rejected
Cycle 2
wR=   0.15395
Using Levenberg-Marquardt:    0.00001
New wR=   0.37724
Using Levenberg-Marquardt:    0.00010
New wR=   0.40589
Using Levenberg-Marquardt:    0.00100
New wR=   0.34588
Using Levenberg-Marquardt:    0.01000
New wR=   0.12488
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08812
Rint for all data:        0.28793 with corrections    0.29480
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12488
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=   0.12528
Using Levenberg-Marquardt:    1.00000
New wR=   0.12370
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08726
Rint for all data:        0.28793 with corrections    0.29433
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12370
Using Levenberg-Marquardt:    0.10000
New wR=   0.12468
Using Levenberg-Marquardt:    1.00000
New wR=   0.12351
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08767
Rint for all data:        0.28793 with corrections    0.29397
0 observations identified as outliers and rejected
Cycle 5
wR=   0.12351
Using Levenberg-Marquardt:    0.10000
New wR=   0.12435
Using Levenberg-Marquardt:    1.00000
New wR=   0.12336
There are 14 clusters with unrefined scales (size 1-7)
Rint for refined data:    0.11171 with corrections    0.08785
Rint for all data:        0.28793 with corrections    0.29365
0 observations identified as outliers and rejected
Final wR=   0.12336
Final frame scales: Min=  0.6302 Max=  1.4531
6 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-599.5671 max=99138.4531
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=8.4764 max=1168.4421
PROFFIT INFO: 35 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_7301\exp_7301.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/478
2422 reflections read from tmp file
245 reflections are rejected (196 as outliers, 49 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    416     95    265

Initial Chi^2=   3.92323
Cycle 1, Chi^2=   0.96566
Current error model SIG(F2)^2 =   4.41*(I_RAW + I_BACK)+(0.13260*<F2>)^2
Cycle 2, Chi^2=   0.99895
Current error model SIG(F2)^2 =   4.55*(I_RAW + I_BACK)+(0.09453*<F2>)^2
Cycle 3, Chi^2=   1.00068
Current error model SIG(F2)^2 =   4.69*(I_RAW + I_BACK)+(0.07760*<F2>)^2
Cycle 4, Chi^2=   1.00051
Current error model SIG(F2)^2 =   4.76*(I_RAW + I_BACK)+(0.07028*<F2>)^2
Cycle 5, Chi^2=   1.00028
Current error model SIG(F2)^2 =   4.79*(I_RAW + I_BACK)+(0.06702*<F2>)^2
Cycle 6, Chi^2=   1.00014
Current error model SIG(F2)^2 =   4.81*(I_RAW + I_BACK)+(0.06551*<F2>)^2
Cycle 7, Chi^2=   1.00007
Current error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06481*<F2>)^2
Cycle 8, Chi^2=   1.00003
Current error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06447*<F2>)^2
Cycle 9, Chi^2=   1.00002
Current error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06431*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   4.82*(I_RAW + I_BACK)+(0.06431*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     99138-      5673           242         18735.52          11.25     100.00
      5672-      2205           242          3501.24           5.38      98.76
      2198-      1201           242          1652.53           3.18      52.07
      1199-       694           242           921.28           2.08      10.74
       693-       392           242           518.81           1.32       0.83
       392-       223           242           300.07           0.81       0.00
       223-       101           242           159.39           0.49       0.41
       101-        22           242            58.74           0.21       0.00
        22-       -62           242           -23.60          -0.08       0.00
       -62-      -600           244          -169.08          -0.38       0.00
------------------------------------------------------------------------------------
     99138-      -600          2422          2563.23           2.42      26.26
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.72           242         12554.80           7.61       68.60
      1.70-      1.37           242          3082.22           3.43       40.91
      1.37-      1.21           242          3166.38           3.12       37.19
      1.21-      1.09           242          2502.88           2.58       33.06
      1.08-      1.02           242          1326.75           1.91       22.73
      1.02-      0.95           242           801.68           1.41       16.12
      0.95-      0.90           242           694.17           1.25       12.81
      0.90-      0.87           242           706.32           1.27       16.94
      0.87-      0.83           242           396.07           0.89        8.26
      0.83-      0.80           244           418.78           0.77        6.15
------------------------------------------------------------------------------------
      9.48-      0.80          2422          2563.23           2.42       26.26
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.72           242         12554.80           7.61       68.60
      9.48-      1.37           484          7818.51           5.52       54.75
      9.48-      1.21           726          6267.80           4.72       48.90
      9.48-      1.09           968          5326.57           4.19       44.94
      9.48-      1.02          1210          4526.61           3.73       40.50
      9.48-      0.95          1452          3905.78           3.34       36.43
      9.48-      0.90          1694          3446.98           3.05       33.06
      9.48-      0.87          1936          3104.40           2.82       31.04
      9.48-      0.83          2178          2803.47           2.61       28.51
      9.48-      0.80          2422          2563.23           2.42       26.26
------------------------------------------------------------------------------------
      9.48-      0.80          2422          2563.23           2.42       26.26
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:99138.453,used system gain:1.0)!

Without outlier rejection...
Rint      0.272; Rsigma      0.216:  data 2422  -> merged 853
With outlier rejection (microED)...
Rint      0.178; Rsigma      0.216:  data 2325  -> merged 853
Rejected total: 97, method 'ADD' 65, method 'SUB' 32

Completeness
direct cell (a, b, c) = (6.553, 7.480, 18.995), (alpha, beta, gamma) = (90.000, 93.737, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800671, 9.477385


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

   range              data     theory  redun    '%'       total
  18.98 -    1.79       84      103     2.38    81.55      200
   1.79 -    1.40       86      103     2.70    83.50      232
   1.40 -    1.21       85      103     2.73    82.52      232
   1.21 -    1.09       82      103     2.80    79.61      230
   1.09 -    1.02       88      103     2.84    85.44      250
   1.02 -    0.95       84      103     2.69    81.55      226
   0.95 -    0.90       90      103     2.87    87.38      258
   0.90 -    0.87       87      103     2.67    84.47      232
   0.87 -    0.83       80      103     2.95    77.67      236
   0.83 -    0.80       88      108     2.62    81.48      231
 ---------------------------------------------------------------
  18.98 -    0.80      854     1035     2.72    82.51     2327
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:48:59 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: 

   6.551620   7.489300  18.981780  89.6523  93.9721  90.4441 

    2325 Reflections read from file exp_7301.hkl

    1094 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =   12.13


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


N (total) =           0    541    537    538      0    808    723    724   1094


N (int>3sigma) =      0    259    326    289      0    437    399    397    602


Mean intensity =    0.0   46.0   54.5   42.2    0.0   47.6   47.8   51.8   50.3


Mean int/sigma =    0.0   11.3   13.3   11.7    0.0   12.1   11.0   12.4   12.1

Lattice type: I chosen          Volume:       929.10

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

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:       6.552    7.489   10.502   69.30   75.40   89.56 

Niggli form:     a.a =    42.924      b.b =    56.090      c.c =   110.282
                 b.c =    27.804      a.c =    17.345      a.b =     0.380 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.450    MONOCLINIC I-lattice R(int) = 0.165 [   683] Vol =    929.1
Cell:    6.552   7.489  18.982   89.65   93.97   90.44    Volume:       929.10
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) = 0.137 [   503] Vol =    464.6
Cell:    6.552   7.489  10.502   69.30   75.40   89.56    Volume:       464.55
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    541    537    538      0    808    723    724   1094


N (int>3sigma) =      0    259    326    289      0    437    399    397    602


Mean intensity =    0.0   46.0   54.5   42.2    0.0   47.6   47.8   51.8   50.3


Mean int/sigma =    0.0   11.3   13.3   11.7    0.0   12.1   11.0   12.4   12.1


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.240 [expected .968 centrosym and .736 non-centrosym]

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


 N        64    58    26
 N I>3s   46     3    21
 <I>    84.2   1.7 197.9
 <I/s>  19.9   0.8  40.6


  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    0.147      304        6.552 7.489 18.982  89.65 93.97 90.44
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.147      304        20.505 7.489 6.552  90.44 112.56 89.54
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.147      304        18.982 7.489 20.505  89.54 161.41 90.35
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.164      656        6.552 7.489 18.982  89.65 93.97 90.44
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.164      656        20.505 7.489 6.552  90.44 112.56 89.54
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.165      683        18.982 7.489 20.505  89.54 161.41 90.35

 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=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


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_7301\exp_7301.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5528 7.4803 18.9952 90.0000 93.7370 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2422,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 469
Resolution range: ( 9.468 - 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_7301\exp_7301_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  
-----------------------------------------------------------------------------------------------------------------
     97034-     5444      252      229        88       2.6       19097.05      11.06    0.095    0.082    0.136
      5444-     2054      257      227        85       2.7        3361.04       4.77    0.235    0.194    0.347
      2054-     1181      257      236        85       2.8        1357.82       2.51    0.411    0.294    0.506
      1181-      715      263      251        85       3.0         853.03       1.76    0.485    0.341    0.625
       715-      475      256      251        85       3.0         566.89       1.31    0.556    0.393    0.715
       475-      301      226      223        85       2.6         368.92       0.93    0.581    0.429    0.731
       301-      185      231      229        85       2.7         233.16       0.60    0.683    0.499    0.895
       185-       88      250      249        85       2.9         132.16       0.37    0.812    0.568    1.372
        88-       -9      238      238        85       2.8          37.86       0.13    0.924    0.670    3.179
        -9-     -537      192      192        85       2.3         -82.45      -0.11    0.841    0.699    0.000
-----------------------------------------------------------------------------------------------------------------
     97034-     -537     2422     2325       853       2.7        2569.80       2.33    0.178    0.141    0.235
 

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      220      200       84                2.4       14692.18      8.35     0.100    0.087    0.141    0.900
  1.78- 1.39      247      230       85                2.7        3215.07      3.39     0.216    0.176    0.328    0.891
  1.39- 1.21      249      234       86                2.7        3184.49      3.07     0.147    0.117    0.182    0.983
  1.21- 1.09      242      230       82                2.8        2394.99      2.47     0.177    0.131    0.252    0.963
  1.09- 1.02      260      250       88                2.8        1335.04      1.78     0.398    0.319    0.569    0.215
  1.02- 0.95      231      226       84                2.7         797.95      1.39     0.307    0.223    0.385    0.903
  0.95- 0.90      268      258       90                2.9         641.54      1.16     0.459    0.317    0.608    0.789
  0.90- 0.86      239      234       87                2.7         600.64      1.13     0.365    0.264    0.485    0.866
  0.86- 0.83      237      234       80                2.9         348.35      0.80     0.502    0.331    0.627    0.739
  0.83- 0.80      229      229       87                2.6         433.08      0.79     0.385    0.293    0.578    0.824
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     2422     2325      853                2.7        2569.80      2.33     0.178    0.141    0.235    0.924
 

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      200      103       84    81.6        2.4       14692.18     13.57     0.100    0.087    0.141    0.900
  1.78- 1.39      230      103       85    82.5        2.7        3215.07      5.93     0.216    0.176    0.328    0.891
  1.39- 1.21      234      103       86    83.5        2.7        3184.49      5.06     0.147    0.117    0.182    0.983
  1.21- 1.09      230      103       82    79.6        2.8        2394.99      4.33     0.177    0.131    0.252    0.963
  1.09- 1.02      250      103       88    85.4        2.8        1335.04      3.18     0.398    0.319    0.569    0.215
  1.02- 0.95      226      103       84    81.6        2.7         797.95      2.35     0.307    0.223    0.385    0.903
  0.95- 0.90      258      103       90    87.4        2.9         641.54      2.16     0.459    0.317    0.608    0.789
  0.90- 0.86      234      103       87    84.5        2.7         600.64      1.96     0.365    0.264    0.485    0.866
  0.86- 0.83      234      103       80    77.7        2.9         348.35      1.51     0.502    0.331    0.627    0.739
  0.83- 0.80      229      104       87    83.7        2.6         433.08      1.41     0.385    0.293    0.578    0.824
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     2325     1031      853    82.7        2.7        2569.80      3.99     0.178    0.141    0.235    0.924
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7301/exp_7301_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2325 reflections on 480 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4690 reflections on 39 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3989 reflections on 39 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_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
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Data reduction ended at Thu Sep 19 13:49:08 2024
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 13:54:45 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_cracker.par written
 
Instrument model: dd: 647.00, x0: 384.78, y0: 240.70, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\bup\exp_7301_Thu-Sep-19-13-54-45-2024.CAP_shape')
