Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.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_7302\exp_7302.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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 14:05:02 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 14:05:04 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 161 skipped due to low intensity
PEAK EXTRACT INFO: 35 skipped due to odd profile size
PEAK EXTRACT INFO: 1422 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1422 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract_1"
PEAK EXTRACT INFO: 1422 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 14:05:20 2024
1422 peak locations are merged to 1410 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1410 unindexed peaks to the CrysAlis peak table (1410 with profile info)

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

UM TTT INFO: random number seed 1726747531!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:   2 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:   3 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:   4 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:   5 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTTSOLUTION  1:   6 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:   7 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:   8 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:   9 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  10 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTTSOLUTION  1:  11 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  12 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  13 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  14 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  15 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTTSOLUTION  1:  16 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  17 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  18 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  19 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  20 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  22 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  23 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  24 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  25 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTTSOLUTION  1:  26 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  27 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  28 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  29 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  30 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  32 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  33 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  34 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  35 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTTSOLUTION  1:  36 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  37 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  38 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  39 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  40 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  42 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  43 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  44 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  45 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
UM TTTSOLUTION  1:  46 15(sub) 89(all), aP(44, 0)    4.38    5.98    9.57  93.89 102.77  96.21 pr:    242.05, r:     242.05
UM TTTSOLUTION  2:  47 17(sub) 70(all), aP(31, 0)    2.46    3.08    6.68  77.40  81.82  85.44 pr:     48.80, r:      48.80
UM TTTSOLUTION  3:  48 18(sub) 69(all), aP(31, 0)    2.26    3.08    5.78  77.39  89.38  84.01 pr:     39.07, r:      39.07
UM TTTSOLUTION  4:  49 19(sub) 68(all), aP(31, 0)    2.44    3.23    6.91  86.03  84.12  89.23 pr:     54.16, r:      54.16
UM TTTSOLUTION  5:  50 13(sub) 62(all), aP(31, 0)    2.90    3.15    8.16  85.47  82.56  84.05 pr:     73.29, r:      73.29
Peak table: 500(sub) 1410(all)
Best cell:    15 indexed, Niggli aP(44, 0):     4.38     5.98     9.57    93.89   102.77    96.21 prim:    242.05, red:     242.05
Make subset: 0.00022
Make T-vectors: 0.06574
Make unit cell: 0.09421
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 1410 (total:1410,skipped:0) (5.11%)
   UB - matrix:
      -0.003247   -0.003505   -0.001372   (  0.000034    0.000044    0.000009 )
       0.002915    0.000412   -0.001969   (  0.000044    0.000058    0.000012 )
       0.004003   -0.002350    0.001241   (  0.000056    0.000074    0.000016 )
   M - matrix:
       0.000036    0.000004    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000019    0.000001   (  0.000001    0.000001    0.000000 )
       0.000004    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.34(7)   5.92(10)  9.68(11)       
      92(1)    103(1)     99(1)     
      V = 239(6) 
UB fit with 72 obs out of 1410 (total:1410,skipped:0) (5.11%)
   UB - matrix:
      -0.003185   -0.003604   -0.001388   (  0.000066    0.000073    0.000019 )
       0.003042    0.000698   -0.001914   (  0.000064    0.000071    0.000019 )
       0.004099   -0.002247    0.001228   (  0.000096    0.000106    0.000028 )
   M - matrix:
       0.000036    0.000004    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000019    0.000001   (  0.000001    0.000001    0.000000 )
       0.000004    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.34(7)   5.92(10)  9.68(11)       
      92(1)    103(1)     99(1)     
      V = 239(6) 
UB fit with 89 obs out of 1410 (total:1410,skipped:0) (6.31%)
   UB - matrix:
      -0.003213   -0.003683   -0.001398   (  0.000028    0.000034    0.000010 )
       0.003097    0.000797   -0.001880   (  0.000029    0.000036    0.000010 )
       0.004049   -0.002325    0.001238   (  0.000040    0.000049    0.000014 )
   M - matrix:
       0.000036    0.000005    0.000004   (  0.000000    0.000000    0.000000 )
       0.000005    0.000020    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.35(3)   5.77(4)  9.74(5)       
      91.4(5)  102.9(5)  100.0(6)  
      V = 234(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 72 obs out of 1410 (total:1410,skipped:0) (5.11%)
   UB - matrix:
      -0.003185   -0.003604   -0.001388   (  0.000066    0.000073    0.000019 )
       0.003042    0.000698   -0.001914   (  0.000064    0.000071    0.000019 )
       0.004099   -0.002247    0.001228   (  0.000096    0.000106    0.000028 )
   M - matrix:
       0.000036    0.000004    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000019    0.000001   (  0.000001    0.000001    0.000000 )
       0.000004    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.34(7)   5.92(10)  9.68(11)       
      92(1)    103(1)     99(1)     
      V = 239(6) 
   UB - matrix:
      -0.003213   -0.003683   -0.001398   (  0.000028    0.000034    0.000010 )
       0.003097    0.000797   -0.001880   (  0.000029    0.000036    0.000010 )
       0.004049   -0.002325    0.001238   (  0.000040    0.000049    0.000014 )
   M - matrix:
       0.000036    0.000005    0.000004   (  0.000000    0.000000    0.000000 )
       0.000005    0.000020    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 91 obs out of 1410 (total:1410,skipped:0) (6.45%)
    unit cell:
       4.35(3)   5.77(4)  9.74(5)       
      91.4(5)  102.9(5)  100.0(6)  
      V = 234(3) 
um TTT end at 0.366108 seconds
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_cracker.par written
 
Instrument model: dd: 647.00, x0: 388.23, y0: 193.39, 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_7302\exp_7302.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\bup\exp_7302_Thu-Sep-19-14-05-33-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
1334 peak differences on 464 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 1726747536!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 48(sub) 116(all), aP(44, 0)    3.31    6.72   10.57 103.90  95.74  98.57 pr:    223.78, r:     223.78
Peak table: 500(sub) 1410(all)
Best cell:    48 indexed, Niggli aP(44, 0):     3.31     6.72    10.57   103.90    95.74    98.57 prim:    223.78, red:     223.78
UM TTTSOLUTION  1:   2 98(sub) 377(all), aP(44, 0)    6.69    7.45   10.66 110.15 104.91  91.24 pr:    478.88, r:     478.88
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):     6.69     7.45    10.66   110.15   104.91    91.24 prim:    478.88, red:     478.88
UM TTTSOLUTION  1:   3 98(sub) 377(all), aP(44, 0)    6.69    7.45   10.66 110.15 104.91  91.24 pr:    478.88, r:     478.88
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):     6.69     7.45    10.66   110.15   104.91    91.24 prim:    478.88, red:     478.88
UM TTTSOLUTION  1:   4 98(sub) 377(all), aP(44, 0)    6.69    7.45   10.66 110.15 104.91  91.24 pr:    478.88, r:     478.88
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):     6.69     7.45    10.66   110.15   104.91    91.24 prim:    478.88, red:     478.88
UM TTTSOLUTION  1:   5 98(sub) 377(all), aP(44, 0)    6.69    7.45   10.66 110.15 104.91  91.24 pr:    478.88, r:     478.88
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):     6.69     7.45    10.66   110.15   104.91    91.24 prim:    478.88, red:     478.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1410(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1410(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1410(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1410(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1410(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 33(sub) 166(all), aP(44, 0)    2.04    4.21    7.27  93.60  97.34 102.63 pr:     60.03, r:      60.03
UM TTTSOLUTION  2:   7 25(sub) 76(all), aP(44, 0)    3.14    3.51    4.29  96.02  98.60 108.45 pr:     43.79, r:      43.79
UM TTTSOLUTION  3:   8 24(sub) 64(all), aP(44, 0)    2.51    3.03    4.44 104.90  94.83 100.38 pr:     31.76, r:      31.76
Peak table: 500(sub) 1410(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.04     4.21     7.27    93.60    97.34   102.63 prim:     60.03, red:      60.03
UM TTTSOLUTION  1:   9 33(sub) 178(all), aP(44, 0)    2.53    2.88    7.14  92.95  90.21  97.04 pr:     51.56, r:      51.56
UM TTTSOLUTION  2:  10 37(sub) 186(all), aP(31, 0)    2.91    3.17    7.62  84.38  82.70  82.66 pr:     68.88, r:      68.88
UM TTTSOLUTION  3:  11 33(sub) 166(all), aP(44, 0)    2.04    4.21    7.27  93.60  97.34 102.63 pr:     60.03, r:      60.03
UM TTTSOLUTION  4:  12 42(sub) 159(all), aP(31, 0)    3.49    3.83    7.19  82.72  83.83  68.71 pr:     88.54, r:      88.54
UM TTTSOLUTION  5:  13 31(sub) 88(all), aP(44, 0)    3.18    5.76    5.88  98.79  94.37 103.15 pr:    102.88, r:     102.88
Peak table: 500(sub) 1410(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.53     2.88     7.14    92.95    90.21    97.04 prim:     51.56, red:      51.56
UM TTTSOLUTION  1:  14 33(sub) 178(all), aP(44, 0)    2.53    2.88    7.14  92.95  90.21  97.04 pr:     51.56, r:      51.56
UM TTTSOLUTION  2:  15 37(sub) 186(all), aP(31, 0)    2.91    3.17    7.62  84.38  82.70  82.66 pr:     68.88, r:      68.88
UM TTTSOLUTION  3:  16 33(sub) 166(all), aP(44, 0)    2.04    4.21    7.27  93.60  97.34 102.63 pr:     60.03, r:      60.03
UM TTTSOLUTION  4:  17 42(sub) 159(all), aP(31, 0)    3.49    3.83    7.19  82.72  83.83  68.71 pr:     88.54, r:      88.54
UM TTTSOLUTION  5:  18 31(sub) 88(all), aP(44, 0)    3.18    5.76    5.88  98.79  94.37 103.15 pr:    102.88, r:     102.88
Peak table: 500(sub) 1410(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.53     2.88     7.14    92.95    90.21    97.04 prim:     51.56, red:      51.56
UM TTTSOLUTION  1:  19 33(sub) 178(all), aP(44, 0)    2.53    2.88    7.14  92.95  90.21  97.04 pr:     51.56, r:      51.56
UM TTTSOLUTION  2:  20 37(sub) 186(all), aP(31, 0)    2.91    3.17    7.62  84.38  82.70  82.66 pr:     68.88, r:      68.88
UM TTTSOLUTION  3:  21 33(sub) 166(all), aP(44, 0)    2.04    4.21    7.27  93.60  97.34 102.63 pr:     60.03, r:      60.03
UM TTTSOLUTION  4:  22 42(sub) 159(all), aP(31, 0)    3.49    3.83    7.19  82.72  83.83  68.71 pr:     88.54, r:      88.54
UM TTTSOLUTION  5:  23 31(sub) 88(all), aP(44, 0)    3.18    5.76    5.88  98.79  94.37 103.15 pr:    102.88, r:     102.88
Peak table: 500(sub) 1410(all)
Best cell:    33 indexed, Niggli aP(44, 0):     2.53     2.88     7.14    92.95    90.21    97.04 prim:     51.56, red:      51.56
Make subset: 0.00020
Make T-vectors: 0.13435
Make unit cell: 0.11738
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000007    0.008848    0.000035   (  0.000218    0.000125    0.000010 )
       0.009822    0.001129    0.000228   (  0.000162    0.000093    0.000008 )
       0.000586   -0.000344   -0.003514   (  0.000083    0.000047    0.000004 )
   M - matrix:
       0.000097    0.000011    0.000000   (  0.000003    0.000002    0.000000 )
       0.000011    0.000080    0.000002   (  0.000002    0.000002    0.000000 )
       0.000000    0.000002    0.000012   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.57(4)  2.84(4)  7.139(10)       
      93.2(4)  89.9(5)  97(1)      
      V = 52(1) 
   UB - matrix:
      -0.000009    0.008905    0.000049   (  0.000202    0.000117    0.000009 )
       0.009754    0.001181    0.000226   (  0.000161    0.000093    0.000008 )
       0.000595   -0.000337   -0.003518   (  0.000078    0.000045    0.000004 )
   M - matrix:
       0.000095    0.000011    0.000000   (  0.000003    0.000002    0.000000 )
       0.000011    0.000081    0.000002   (  0.000002    0.000002    0.000000 )
       0.000000    0.000002    0.000012   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.59(4)  2.82(4)  7.132(9)       
      93.4(4)  89.7(5)  97(1)     
      V = 52(1) 
   UB - matrix:
       0.000054    0.008907    0.000061   (  0.000194    0.000112    0.000009 )
       0.009722    0.001208    0.000224   (  0.000160    0.000093    0.000008 )
       0.000569   -0.000310   -0.003523   (  0.000082    0.000048    0.000004 )
   M - matrix:
       0.000095    0.000012    0.000000   (  0.000003    0.000002    0.000000 )
       0.000012    0.000081    0.000002   (  0.000002    0.000002    0.000000 )
       0.000000    0.000002    0.000012   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.60(4)  2.82(4)  7.122(10)       
      93.4(4)  89.8(5)  98(1)      
      V = 52(1) 
UM TTT INFO: Smaller volume found! Before: 51.72 after: 0.10
? UM RR ERROR: UB doesn't give lattice info
? illegal lattice constant (icalclatticeanderrorfromublat)
UM TTT INFO: Lattice reduction failed! 
Primitive unit cell refinement
UB fit with 161 obs out of 1410 (total:1410,skipped:0) (11.42%)
   UB - matrix:
       0.000114    0.008706   -0.000013   (  0.000043    0.000035    0.000009 )
       0.009994    0.000963    0.000185   (  0.000070    0.000056    0.000015 )
       0.000570   -0.000305   -0.003563   (  0.000040    0.000032    0.000009 )
   M - matrix:
       0.000100    0.000010   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000010    0.000077    0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.525(18)  2.886(12)  7.040(17)       
      92.2(3)    89.4(3)    96.8(4)    
      V = 50.9(4) 
   UB - matrix:
      -0.000246    0.008760    0.000022   (  0.000038    0.000034    0.000008 )
      -0.009962    0.000889   -0.000190   (  0.000062    0.000055    0.000014 )
      -0.000569   -0.000314    0.003569   (  0.000045    0.000040    0.000010 )
   M - matrix:
       0.000100   -0.000011   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000011    0.000078   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 183 obs out of 1410 (total:1410,skipped:0) (12.98%)
    unit cell:
       2.534(16)  2.872(11)  7.03(2)       
      88.0(3)    89.5(3)    82.9(4)  
      V = 50.7(4) 
um TTT end at 0.443510 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 1726747538!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:   2 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  3:   3 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTTSOLUTION  1:   4 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:   5 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  3:   6 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTTSOLUTION  1:   7 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:   8 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  3:   9 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
UM TTTSOLUTION  4:  10 70(sub) 168(all), aP(44, 0)    4.10    4.24    7.68 105.47  90.33  94.97 pr:    128.10, r:     128.10
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTTSOLUTION  1:  11 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  12 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  13 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  14 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  15 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  17 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  18 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  19 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  20 70(sub) 188(all), aP(44, 0)    4.13    4.98    7.39  90.71  96.06 104.80 pr:    145.95, r:     145.95
UM TTTSOLUTION  6:  21 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTTSOLUTION  1:  22 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  23 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  24 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  25 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  26 70(sub) 188(all), aP(44, 0)    4.13    4.98    7.39  90.71  96.06 104.80 pr:    145.95, r:     145.95
UM TTTSOLUTION  6:  27 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  29 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  30 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  31 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  32 70(sub) 188(all), aP(44, 0)    4.13    4.98    7.39  90.71  96.06 104.80 pr:    145.95, r:     145.95
UM TTTSOLUTION  6:  33 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTTSOLUTION  1:  34 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  35 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  36 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  37 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  38 70(sub) 188(all), aP(44, 0)    4.13    4.98    7.39  90.71  96.06 104.80 pr:    145.95, r:     145.95
UM TTTSOLUTION  6:  39 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  41 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  42 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  43 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  44 70(sub) 188(all), aP(44, 0)    4.13    4.98    7.39  90.71  96.06 104.80 pr:    145.95, r:     145.95
UM TTTSOLUTION  6:  45 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
UM TTTSOLUTION  1:  46 98(sub) 278(all), aP(44, 0)   10.09   10.47   18.07  96.34  94.10  94.73 pr:   1885.32, r:    1885.32
UM TTTSOLUTION  2:  47 70(sub) 204(all), aP(31, 0)    3.31    7.19   21.08  85.94  88.51  80.15 pr:    492.96, r:     492.96
UM TTTSOLUTION  3:  48 78(sub) 194(all), aP(31, 0)    3.68    4.93    7.28  87.91  77.71  79.34 pr:    126.74, r:     126.74
UM TTTSOLUTION  4:  49 74(sub) 189(all), aP(31, 0)    3.93    6.56    6.66  79.77  89.42  83.51 pr:    167.95, r:     167.95
UM TTTSOLUTION  5:  50 70(sub) 188(all), aP(44, 0)    4.13    4.98    7.39  90.71  96.06 104.80 pr:    145.95, r:     145.95
UM TTTSOLUTION  6:  51 70(sub) 175(all), aP(31, 0)    6.78    6.93    7.86  89.33  75.89  64.21 pr:    320.42, r:     320.42
Peak table: 500(sub) 1410(all)
Best cell:    98 indexed, Niggli aP(44, 0):    10.09    10.47    18.07    96.34    94.10    94.73 prim:   1885.32, red:    1885.32
Make subset: 0.00022
Make T-vectors: 0.06352
Make unit cell: 0.11925
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000275   -0.001436    0.001014   (  0.000006    0.000002    0.000003 )
       0.002181   -0.000878   -0.000247   (  0.000010    0.000002    0.000005 )
       0.001184    0.001738    0.000940   (  0.000008    0.000002    0.000004 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.12(4)  10.48(2) 18.05(3)       
      96.27(17) 94.3(2)  94.6(2)  
      V = 1890(9) 
   UB - matrix:
      -0.000277   -0.001434    0.001018   (  0.000006    0.000001    0.000003 )
       0.002176   -0.000876   -0.000242   (  0.000010    0.000002    0.000005 )
       0.001185    0.001738    0.000937   (  0.000008    0.000002    0.000004 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.14(4)  10.48(2) 18.04(3)       
      96.04(16) 94.4(2)  94.7(2)  
      V = 1893(9) 
   UB - matrix:
      -0.000282   -0.001433    0.001022   (  0.000006    0.000002    0.000003 )
       0.002171   -0.000875   -0.000237   (  0.000010    0.000003    0.000005 )
       0.001185    0.001738    0.000936   (  0.000008    0.000002    0.000004 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.16(4)  10.49(2) 18.01(3)       
      95.83(17) 94.5(2)  94.9(2)  
      V = 1894(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 259 obs out of 1410 (total:1410,skipped:0) (18.37%)
   UB - matrix:
      -0.000277   -0.001440    0.001015   (  0.000002    0.000003    0.000001 )
       0.002190   -0.000865   -0.000246   (  0.000003    0.000004    0.000002 )
       0.001205    0.001751    0.000938   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.061(14) 10.458(13) 18.05(2)        
      96.17(10)  94.41(11)  95.27(11) 
      V = 1873(4) 
   UB - matrix:
      -0.000278   -0.001443    0.001019   (  0.000002    0.000003    0.000001 )
       0.002193   -0.000858   -0.000244   (  0.000003    0.000004    0.000002 )
       0.001213    0.001757    0.000939   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 1410 (total:1410,skipped:0) (20.21%)
    unit cell:
      10.044(13) 10.447(12) 18.01(2)        
      96.02(10)  94.52(10)  95.57(10) 
      V = 1863(4) 
um TTT end at 0.353186 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 1726747597!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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) 95(all), mI(43, 2)    2.00   14.75    3.34  89.31 104.75  89.15 pr:     47.70, r:      95.40
Peak table: 500(sub) 1410(all)
Best cell:    34 indexed, Niggli mI(43, 2):     2.00    14.75     3.34    89.31   104.75    89.15 prim:     47.70, red:      95.40
UM TTTSOLUTION  1:   2 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTTSOLUTION  1:   3 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTTSOLUTION  1:   4 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTTSOLUTION  1:   5 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTTSOLUTION  1:   7 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTTSOLUTION  1:   9 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
UM TTTSOLUTION  1:  11 75(sub) 184(all), aP(31, 0)    3.43    5.62    6.80  71.84  83.83  82.50 pr:    123.09, r:     123.09
Peak table: 500(sub) 1410(all)
Best cell:    75 indexed, Niggli aP(31, 0):     3.43     5.62     6.80    71.84    83.83    82.50 prim:    123.09, red:     123.09
Make subset: 0.00022
Make T-vectors: 0.07093
Make unit cell: 0.06429
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.005459    0.003020   -0.000123   (  0.000127    0.000021    0.000008 )
       0.003517    0.003440   -0.000069   (  0.000101    0.000016    0.000006 )
       0.000582    0.001275   -0.003878   (  0.000099    0.000016    0.000006 )
   M - matrix:
       0.000043   -0.000004   -0.000002   (  0.000002    0.000001    0.000000 )
      -0.000004    0.000023   -0.000006   (  0.000001    0.000000    0.000000 )
      -0.000002   -0.000006    0.000015   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.90(5)  5.60(7)  6.83(2)       
      71.8(7)  83.5(7)  82(1)    
      V = 140(3) 
   UB - matrix:
      -0.004920    0.003099   -0.000136   (  0.000099    0.000016    0.000007 )
       0.003264    0.003402   -0.000061   (  0.000083    0.000014    0.000006 )
       0.000590    0.001277   -0.003867   (  0.000091    0.000015    0.000006 )
   M - matrix:
       0.000035   -0.000003   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000023   -0.000006   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000006    0.000015   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.29(5)  5.58(6)  6.85(2)       
      71.7(7)  83.0(7)  81.3(9)  
      V = 153(2) 
   UB - matrix:
      -0.004569    0.003153   -0.000143   (  0.000087    0.000015    0.000006 )
       0.003101    0.003375   -0.000056   (  0.000076    0.000013    0.000005 )
       0.000613    0.001280   -0.003851   (  0.000084    0.000014    0.000006 )
   M - matrix:
       0.000031   -0.000003   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000003    0.000023   -0.000006   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000006    0.000015   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.59(5)  5.56(6)  6.89(2)       
      71.6(7)  82.5(7)  81.2(9)  
      V = 164(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 154 obs out of 1410 (total:1410,skipped:0) (10.92%)
   UB - matrix:
      -0.006251    0.002900   -0.000099   (  0.000087    0.000015    0.000006 )
       0.003930    0.003503   -0.000082   (  0.000076    0.000013    0.000005 )
       0.000602    0.001279   -0.003891   (  0.000084    0.000014    0.000006 )
   M - matrix:
       0.000056   -0.000003   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000003    0.000023   -0.000005   (  0.000001    0.000000    0.000000 )
      -0.000002   -0.000005    0.000014   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.38(4)  5.48(6)  7.11(4)       
      74.2(9)  83.9(8)  84.0(9)  
      V = 126(2) 
   UB - matrix:
      -0.006278    0.002895   -0.000045   (  0.000088    0.000034    0.000013 )
       0.004030    0.003580    0.000044   (  0.000110    0.000043    0.000017 )
       0.000741    0.001269   -0.003678   (  0.000119    0.000046    0.000018 )
   M - matrix:
       0.000056   -0.000003   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000003    0.000023   -0.000005   (  0.000001    0.000000    0.000000 )
      -0.000002   -0.000005    0.000014   (  0.000000    0.000000    0.000000 )
UB fit with 184 obs out of 1410 (total:1410,skipped:0) (13.05%)
    unit cell:
       3.38(4)  5.48(6)  7.11(4)       
      74.2(9)  83.9(8)  84.0(9)  
      V = 126(2) 
um TTT end at 0.289347 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 1726747600!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results 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) 1410(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:   2 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTTSOLUTION  1:   3 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:   4 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTTSOLUTION  1:   5 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:   6 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTTSOLUTION  1:   7 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:   8 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:  10 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTTSOLUTION  1:  11 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:  12 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:  14 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTTSOLUTION  1:  15 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:  16 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:  18 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
UM TTTSOLUTION  1:  19 55(sub) 174(all), aP(44, 0)    3.85    6.63    7.27 100.55  96.29  99.18 pr:    177.96, r:     177.96
UM TTTSOLUTION  2:  20 49(sub) 133(all), aP(44, 0)    3.59    4.03    7.65 100.41  90.18 101.09 pr:    106.48, r:     106.48
Peak table: 500(sub) 1410(all)
Best cell:    55 indexed, Niggli aP(44, 0):     3.85     6.63     7.27   100.55    96.29    99.18 prim:    177.96, red:     177.96
Make subset: 0.00021
Make T-vectors: 0.09931
Make unit cell: 0.08164
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.003686    0.002585    0.000036   (  0.000087    0.000011    0.000005 )
       0.004612    0.002875    0.000156   (  0.000097    0.000012    0.000006 )
      -0.000770   -0.000653   -0.003545   (  0.000051    0.000007    0.000003 )
   M - matrix:
       0.000035    0.000004    0.000003   (  0.000001    0.000000    0.000000 )
       0.000004    0.000015    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.32(5)  6.62(8)  7.283(11)       
      100.5(4)  97.2(4)  98.9(9)    
      V = 200(3) 
   UB - matrix:
      -0.003356    0.002628    0.000042   (  0.000072    0.000009    0.000005 )
       0.004324    0.002843    0.000155   (  0.000085    0.000011    0.000006 )
      -0.000766   -0.000652   -0.003544   (  0.000045    0.000006    0.000003 )
   M - matrix:
       0.000031    0.000004    0.000003   (  0.000001    0.000000    0.000000 )
       0.000004    0.000015    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.66(5)  6.61(7)  7.294(11)       
      100.4(4)  97.6(4)  98.9(9)    
      V = 215(3) 
   UB - matrix:
      -0.002990    0.002677    0.000049   (  0.000070    0.000009    0.000005 )
       0.003971    0.002800    0.000152   (  0.000085    0.000011    0.000006 )
      -0.000727   -0.000646   -0.003539   (  0.000048    0.000006    0.000003 )
   M - matrix:
       0.000025    0.000004    0.000003   (  0.000001    0.000000    0.000000 )
       0.000004    0.000015    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.13(6)  6.61(7)  7.308(13)       
      100.3(5)  97.9(5)  98.7(9)    
      V = 237(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 171 obs out of 1410 (total:1410,skipped:0) (12.13%)
   UB - matrix:
      -0.004229    0.002521    0.000030   (  0.000070    0.000009    0.000005 )
       0.005112    0.002928    0.000156   (  0.000085    0.000011    0.000006 )
      -0.000767   -0.000652   -0.003547   (  0.000048    0.000006    0.000003 )
   M - matrix:
       0.000046    0.000004    0.000003   (  0.000000    0.000000    0.000000 )
       0.000004    0.000015    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.790(16)  6.69(3)  7.227(18)       
      100.2(3)    96.5(3)  98.3(3)    
      V = 177(1) 
   UB - matrix:
      -0.004297    0.002524    0.000005   (  0.000024    0.000008    0.000006 )
       0.005172    0.002865    0.000177   (  0.000042    0.000014    0.000010 )
      -0.000712   -0.000618   -0.003561   (  0.000036    0.000012    0.000008 )
   M - matrix:
       0.000046    0.000004    0.000003   (  0.000000    0.000000    0.000000 )
       0.000004    0.000015    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 174 obs out of 1410 (total:1410,skipped:0) (12.34%)
    unit cell:
        3.790(16)  6.69(3)  7.227(18)       
      100.2(3)    96.5(3)  98.3(3)    
      V = 177(1) 
um TTT end at 0.339298 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 1726747602!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:   2 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:   3 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:   4 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTTSOLUTION  1:   5 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:   6 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:   7 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:   8 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTTSOLUTION  1:   9 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  10 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  11 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  12 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTTSOLUTION  1:  13 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  14 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  15 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  16 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  18 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  19 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  20 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTTSOLUTION  1:  21 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  22 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  23 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  24 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  26 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  27 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  28 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTTSOLUTION  1:  29 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  30 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  31 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  32 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  34 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  35 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  36 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
UM TTTSOLUTION  1:  37 65(sub) 192(all), aP(44, 0)    2.41    3.65    6.98  91.03  94.12  98.48 pr:     60.69, r:      60.69
UM TTTSOLUTION  2:  38 65(sub) 191(all), aP(44, 0)    3.34    3.67    7.40  99.34  90.95 108.09 pr:     85.04, r:      85.04
UM TTTSOLUTION  3:  39 71(sub) 166(all), mP(34, 1)    2.79    6.68    3.71  90.82 103.51  90.85 pr:     67.15, r:      67.15
UM TTTSOLUTION  4:  40 65(sub) 161(all), aP(31, 0)    2.89    3.75    7.30  86.89  84.72  74.34 pr:     75.79, r:      75.79
Peak table: 500(sub) 1410(all)
Best cell:    65 indexed, Niggli aP(44, 0):     2.41     3.65     6.98    91.03    94.12    98.48 prim:     60.69, red:      60.69
Make subset: 0.00023
Make T-vectors: 0.06596
Make unit cell: 0.10892
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.006488   -0.005694   -0.000015   (  0.000064    0.000147    0.000009 )
      -0.008129    0.002966    0.000090   (  0.000062    0.000142    0.000009 )
      -0.001064   -0.000077   -0.003601   (  0.000031    0.000071    0.000005 )
   M - matrix:
       0.000109    0.000013    0.000003   (  0.000001    0.000002    0.000000 )
       0.000013    0.000041    0.000001   (  0.000002    0.000002    0.000000 )
       0.000003    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.45(4)  3.98(7)   6.994(11)       
      90.6(5)  94.6(5)  101(1)      
      V = 67(2) 
   UB - matrix:
      -0.006598   -0.005387   -0.000039   (  0.000059    0.000135    0.000009 )
      -0.007990    0.002764    0.000076   (  0.000056    0.000128    0.000009 )
      -0.001073   -0.000024   -0.003599   (  0.000031    0.000070    0.000005 )
   M - matrix:
       0.000109    0.000013    0.000004   (  0.000001    0.000001    0.000000 )
       0.000013    0.000037    0.000001   (  0.000001    0.000002    0.000000 )
       0.000004    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.48(4)  4.24(7)   7.004(11)       
      90.2(5)  95.2(5)  102(1)      
      V = 72(2) 
   UB - matrix:
      -0.006671   -0.005189   -0.000059   (  0.000057    0.000131    0.000009 )
      -0.007877    0.002613    0.000061   (  0.000053    0.000122    0.000008 )
      -0.001075    0.000010   -0.003596   (  0.000029    0.000068    0.000005 )
   M - matrix:
       0.000108    0.000014    0.000004   (  0.000001    0.000001    0.000000 )
       0.000014    0.000034    0.000000   (  0.000001    0.000001    0.000000 )
       0.000004    0.000000    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.50(4)  4.44(7)   7.014(11)       
      89.8(5)  95.7(5)  103(1)      
      V = 75(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 188 obs out of 1410 (total:1410,skipped:0) (13.33%)
   UB - matrix:
      -0.006348   -0.006097    0.000014   (  0.000057    0.000131    0.000009 )
      -0.008352    0.003342    0.000102   (  0.000053    0.000122    0.000008 )
      -0.001056   -0.000130   -0.003603   (  0.000029    0.000068    0.000005 )
   M - matrix:
       0.000112    0.000011    0.000003   (  0.000001    0.000001    0.000000 )
       0.000011    0.000047    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.403(13)  3.695(19)  7.06(2)       
      91.9(4)    93.5(4)    98.7(4)  
      V = 61.8(5) 
   UB - matrix:
      -0.006453   -0.006011    0.000004   (  0.000040    0.000035    0.000009 )
      -0.008322    0.003339    0.000165   (  0.000051    0.000045    0.000012 )
      -0.001107   -0.000154   -0.003562   (  0.000050    0.000044    0.000012 )
   M - matrix:
       0.000112    0.000011    0.000003   (  0.000001    0.000001    0.000000 )
       0.000011    0.000047    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 192 obs out of 1410 (total:1410,skipped:0) (13.62%)
    unit cell:
       2.403(13)  3.695(19)  7.06(2)       
      91.9(4)    93.5(4)    98.7(4)  
      V = 61.8(5) 
um TTT end at 0.341808 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 1726747611!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 28(sub) 81(all), aP(44, 0)    3.21    3.51    4.92  96.63 104.01 107.91 pr:     50.14, r:      50.14
UM TTTSOLUTION  2:   2 33(sub) 85(all), aP(44, 0)    3.88    4.94    4.97 100.40 105.03  94.36 pr:     89.71, r:      89.71
UM TTTSOLUTION  3:   3 27(sub) 80(all), aP(31, 0)    4.38    8.58   10.83  73.83  87.53  85.41 pr:    389.08, r:     389.08
UM TTTSOLUTION  4:   4 30(sub) 74(all), mC(14, 2)    5.86    6.88    5.82  90.13 113.14  89.21 pr:    107.90, r:     215.81
UM TTTSOLUTION  5:   5 32(sub) 74(all), aP(31, 0)    3.59    6.03    6.86  65.94  78.85  83.56 pr:    132.84, r:     132.84
UM TTTSOLUTION  6:   6 31(sub) 72(all), aP(44, 0)    4.52    5.83   10.66  95.23  92.30 105.29 pr:    269.02, r:     269.02
UM TTTSOLUTION  7:   7 33(sub) 71(all), aP(31, 0)    6.11    6.38    9.33  71.93  82.87  84.53 pr:    342.15, r:     342.15
Peak table: 500(sub) 1042(all)
Best cell:    28 indexed, Niggli aP(44, 0):     3.21     3.51     4.92    96.63   104.01   107.91 prim:     50.14, red:      50.14
UM TTTSOLUTION  1:   8 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  2:   9 32(sub) 86(all), aP(44, 0)    3.36    4.08    6.20  97.41  95.53 112.00 pr:     77.26, r:      77.26
UM TTTSOLUTION  3:  10 30(sub) 85(all), aP(31, 0)    2.91    3.57    4.56  76.44  78.03  78.59 pr:     44.49, r:      44.49
UM TTTSOLUTION  4:  11 31(sub) 85(all), aP(31, 0)    3.29    4.14    4.26  64.45  82.84  68.56 pr:     48.68, r:      48.68
UM TTTSOLUTION  5:  12 33(sub) 85(all), aP(44, 0)    3.88    4.94    4.97 100.40 105.03  94.36 pr:     89.71, r:      89.71
UM TTTSOLUTION  6:  13 29(sub) 82(all), aP(31, 0)    2.28    2.70    3.58  68.43  88.64  81.54 pr:     20.23, r:      20.23
UM TTTSOLUTION  7:  14 38(sub) 80(all), aP(31, 0)    2.08    2.49    4.81  83.56  84.01  89.19 pr:     24.62, r:      24.62
Peak table: 500(sub) 1042(all)
Best cell:    34 indexed, Niggli aP(44, 0):     2.27     2.77     3.19   101.58   101.89    96.22 prim:     19.00, red:      19.00
UM TTTSOLUTION  1:  15 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  2:  16 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  3:  17 37(sub) 87(all), aP(44, 0)    3.38    4.10    4.52  93.58 104.87  99.97 pr:     59.17, r:      59.17
UM TTTSOLUTION  4:  18 32(sub) 86(all), aP(44, 0)    3.36    4.08    6.20  97.41  95.53 112.00 pr:     77.26, r:      77.26
UM TTTSOLUTION  5:  19 39(sub) 86(all), aP(31, 0)    4.12    4.51    6.19  83.52  71.37  86.50 pr:    108.30, r:     108.30
UM TTTSOLUTION  6:  20 35(sub) 85(all), aP(31, 0)    3.45    3.68    4.08  70.75  80.89  65.06 pr:     44.39, r:      44.39
UM TTTSOLUTION  7:  21 31(sub) 85(all), aP(31, 0)    3.29    4.14    4.26  64.45  82.84  68.56 pr:     48.68, r:      48.68
Peak table: 500(sub) 1042(all)
Best cell:    34 indexed, Niggli aP(44, 0):     2.27     2.77     3.19   101.58   101.89    96.22 prim:     19.00, red:      19.00
UM TTTSOLUTION  1:  22 37(sub) 94(all), aP(44, 0)    2.79    3.69    3.92  95.18  99.49  97.32 pr:     39.17, r:      39.17
UM TTTSOLUTION  2:  23 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  24 33(sub) 89(all), aP(44, 0)    2.04    2.73    4.68  94.75  94.30  91.66 pr:     25.99, r:      25.99
UM TTTSOLUTION  4:  25 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  5:  26 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  6:  27 37(sub) 87(all), aP(44, 0)    3.38    4.10    4.52  93.58 104.87  99.97 pr:     59.17, r:      59.17
UM TTTSOLUTION  7:  28 39(sub) 86(all), aP(31, 0)    4.12    4.51    6.19  83.52  71.37  86.50 pr:    108.30, r:     108.30
Peak table: 500(sub) 1042(all)
Best cell:    37 indexed, Niggli aP(44, 0):     2.79     3.69     3.92    95.18    99.49    97.32 prim:     39.17, red:      39.17
UM TTTSOLUTION  1:  29 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  2:  30 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  31 33(sub) 89(all), aP(44, 0)    2.04    2.73    4.68  94.75  94.30  91.66 pr:     25.99, r:      25.99
UM TTTSOLUTION  4:  32 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  5:  33 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  6:  34 37(sub) 87(all), aP(44, 0)    3.38    4.10    4.52  93.58 104.87  99.97 pr:     59.17, r:      59.17
UM TTTSOLUTION  7:  35 39(sub) 86(all), aP(31, 0)    4.12    4.51    6.19  83.52  71.37  86.50 pr:    108.30, r:     108.30
Peak table: 500(sub) 1042(all)
Best cell:    47 indexed, Niggli aP(44, 0):     2.78     3.92     3.98    98.94   102.17    92.13 prim:     41.81, red:      41.81
UM TTTSOLUTION  1:  36 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  2:  37 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  38 34(sub) 93(all), aP(44, 0)    4.44    6.70    9.01  99.98  90.91  98.09 pr:    261.18, r:     261.18
UM TTTSOLUTION  4:  39 33(sub) 89(all), aP(44, 0)    2.04    2.73    4.68  94.75  94.30  91.66 pr:     25.99, r:      25.99
UM TTTSOLUTION  5:  40 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  6:  41 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  7:  42 37(sub) 87(all), aP(44, 0)    3.38    4.10    4.52  93.58 104.87  99.97 pr:     59.17, r:      59.17
Peak table: 500(sub) 1042(all)
Best cell:    47 indexed, Niggli aP(44, 0):     2.78     3.92     3.98    98.94   102.17    92.13 prim:     41.81, red:      41.81
UM TTTSOLUTION  1:  43 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  2:  44 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  45 34(sub) 93(all), aP(44, 0)    4.44    6.70    9.01  99.98  90.91  98.09 pr:    261.18, r:     261.18
UM TTTSOLUTION  4:  46 33(sub) 89(all), aP(44, 0)    2.04    2.73    4.68  94.75  94.30  91.66 pr:     25.99, r:      25.99
UM TTTSOLUTION  5:  47 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  6:  48 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  7:  49 37(sub) 87(all), aP(44, 0)    3.38    4.10    4.52  93.58 104.87  99.97 pr:     59.17, r:      59.17
Peak table: 500(sub) 1042(all)
Best cell:    47 indexed, Niggli aP(44, 0):     2.78     3.92     3.98    98.94   102.17    92.13 prim:     41.81, red:      41.81
UM TTTSOLUTION  1:  50 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  2:  51 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  52 34(sub) 93(all), aP(44, 0)    4.44    6.70    9.01  99.98  90.91  98.09 pr:    261.18, r:     261.18
UM TTTSOLUTION  4:  53 33(sub) 89(all), aP(44, 0)    2.04    2.73    4.68  94.75  94.30  91.66 pr:     25.99, r:      25.99
UM TTTSOLUTION  5:  54 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  6:  55 34(sub) 87(all), aP(44, 0)    2.27    2.77    3.19 101.58 101.89  96.22 pr:     19.00, r:      19.00
UM TTTSOLUTION  7:  56 37(sub) 87(all), aP(44, 0)    3.38    4.10    4.52  93.58 104.87  99.97 pr:     59.17, r:      59.17
Peak table: 500(sub) 1042(all)
Best cell:    47 indexed, Niggli aP(44, 0):     2.78     3.92     3.98    98.94   102.17    92.13 prim:     41.81, red:      41.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  2:  58 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  59 34(sub) 93(all), aP(44, 0)    4.44    6.70    9.01  99.98  90.91  98.09 pr:    261.18, r:     261.18
UM TTTSOLUTION  4:  60 35(sub) 92(all), aP(31, 0)    3.79    4.24    4.71  86.07  79.56  73.25 pr:     71.47, r:      71.47
UM TTTSOLUTION  5:  61 33(sub) 89(all), aP(44, 0)    2.04    2.73    4.68  94.75  94.30  91.66 pr:     25.99, r:      25.99
UM TTTSOLUTION  6:  62 37(sub) 89(all), aP(44, 0)    4.10    4.52    9.83  99.91 101.01  93.82 pr:    174.93, r:     174.93
UM TTTSOLUTION  7:  63 44(sub) 88(all), aP(44, 0)    3.78    5.82    9.84 105.11  94.47  98.66 pr:    204.97, r:     204.97
Peak table: 500(sub) 1042(all)
Best cell:    47 indexed, Niggli aP(44, 0):     2.78     3.92     3.98    98.94   102.17    92.13 prim:     41.81, red:      41.81
UM TTTSOLUTION  1:  64 54(sub) 101(all), aP(31, 0)    4.22    5.72   10.36  79.10  80.02  80.27 pr:    239.27, r:     239.27
UM TTTSOLUTION  2:  65 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  3:  66 47(sub) 95(all), aP(44, 0)    2.78    3.92    3.98  98.94 102.17  92.13 pr:     41.81, r:      41.81
UM TTTSOLUTION  4:  67 44(sub) 88(all), aP(44, 0)    3.78    5.82    9.84 105.11  94.47  98.66 pr:    204.97, r:     204.97
UM TTTSOLUTION  5:  68 38(sub) 82(all), aP(31, 0)    2.95    3.21    4.94  88.38  88.51  86.93 pr:     46.69, r:      46.69
Peak table: 500(sub) 1042(all)
Best cell:    54 indexed, Niggli aP(31, 0):     4.22     5.72    10.36    79.10    80.02    80.27 prim:    239.27, red:     239.27
UM TTTSOLUTION  1:  69 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTTSOLUTION  1:  70 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  71 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTTSOLUTION  1:  72 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  73 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTTSOLUTION  1:  74 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  75 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  77 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTTSOLUTION  1:  78 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  79 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  81 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
UM TTTSOLUTION  1:  82 102(sub) 205(all), aP(44, 0)    6.54   10.48   14.75 110.76  90.07 104.65 pr:    910.40, r:     910.40
UM TTTSOLUTION  2:  83 93(sub) 184(all), mI(41, 2)    6.54    7.46   18.58  89.26  94.49  90.34 pr:    451.27, r:     902.54
Peak table: 500(sub) 1042(all)
Best cell:   102 indexed, Niggli aP(44, 0):     6.54    10.48    14.75   110.76    90.07   104.65 prim:    910.40, red:     910.40
Make subset: 0.00021
Make T-vectors: 0.10983
Make unit cell: 0.31720
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001538    0.001435    0.001712   (  0.000017    0.000004    0.000007 )
      -0.001793    0.001860    0.000040   (  0.000015    0.000004    0.000007 )
      -0.003171   -0.001256    0.000611   (  0.000021    0.000005    0.000009 )
   M - matrix:
       0.000016    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.60(3) 10.47(4)  14.82(6)       
      110.8(3)  89.3(3)  104.9(3)  
      V = 921(6) 
   UB - matrix:
       0.001499    0.001440    0.001696   (  0.000018    0.000005    0.000008 )
      -0.001781    0.001857    0.000045   (  0.000016    0.000004    0.000007 )
      -0.003153   -0.001263    0.000619   (  0.000023    0.000006    0.000010 )
   M - matrix:
       0.000015    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.66(3) 10.46(4)  14.91(6)       
      110.9(4)  88.4(3)  105.3(3)  
      V = 934(7) 
   UB - matrix:
       0.001462    0.001446    0.001680   (  0.000021    0.000005    0.000009 )
      -0.001772    0.001854    0.000049   (  0.000018    0.000005    0.000007 )
      -0.003132   -0.001271    0.000629   (  0.000027    0.000007    0.000011 )
   M - matrix:
       0.000015    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.72(3) 10.44(4)  15.00(7)       
      110.9(4)  87.5(4)  105.6(4)  
      V = 946(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 227 obs out of 1410 (total:1410,skipped:0) (16.10%)
   UB - matrix:
       0.001574    0.001431    0.001727   (  0.000021    0.000005    0.000009 )
      -0.001801    0.001864    0.000036   (  0.000018    0.000005    0.000007 )
      -0.003187   -0.001249    0.000603   (  0.000027    0.000007    0.000011 )
   M - matrix:
       0.000016    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.576(9) 10.503(15)  14.825(17)       
      110.71(12) 89.88(10)  104.99(12)  
      V = 921(2) 
   UB - matrix:
       0.001580    0.001430    0.001715   (  0.000003    0.000002    0.000002 )
      -0.001788    0.001858    0.000040   (  0.000005    0.000003    0.000003 )
      -0.003173   -0.001252    0.000606   (  0.000004    0.000003    0.000003 )
   M - matrix:
       0.000016    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 234 obs out of 1410 (total:1410,skipped:0) (16.60%)
    unit cell:
        6.576(9) 10.503(15)  14.825(17)       
      110.71(12) 89.88(10)  104.99(12)  
      V = 921(2) 
um TTT end at 0.581877 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 1726747614!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 35(sub) 87(all), aP(44, 0)    2.29    2.51    3.37 105.48  95.29 105.61 pr:     17.74, r:      17.74
UM TTTSOLUTION  2:   2 42(sub) 83(all), aP(44, 0)    3.71    4.55    5.91 102.19  98.85  92.59 pr:     95.98, r:      95.98
UM TTTSOLUTION  3:   3 38(sub) 82(all), aP(44, 0)    2.77    5.13    5.58  92.70 101.56 105.42 pr:     74.59, r:      74.59
UM TTTSOLUTION  4:   4 44(sub) 82(all), aP(31, 0)    4.70    6.44    7.50  68.69  82.61  77.66 pr:    206.12, r:     206.12
UM TTTSOLUTION  5:   5 37(sub) 79(all), aP(44, 0)    3.58    4.69    7.07  99.54 100.15  93.99 pr:    114.57, r:     114.57
UM TTTSOLUTION  6:   6 38(sub) 78(all), aP(31, 0)    3.70    4.69    8.20  81.77  79.02  86.44 pr:    138.28, r:     138.28
UM TTTSOLUTION  7:   7 35(sub) 77(all), aP(44, 0)    2.88    3.06    3.27 103.89  93.66 111.97 pr:     25.54, r:      25.54
Peak table: 500(sub) 1042(all)
Best cell:    35 indexed, Niggli aP(44, 0):     2.29     2.51     3.37   105.48    95.29   105.61 prim:     17.74, red:      17.74
UM TTTSOLUTION  1:   8 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:   9 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  3:  10 42(sub) 96(all), aP(44, 0)    6.31    8.80   11.17  98.61  99.36  92.88 pr:    603.57, r:     603.57
UM TTTSOLUTION  4:  11 42(sub) 83(all), aP(44, 0)    3.71    4.55    5.91 102.19  98.85  92.59 pr:     95.98, r:      95.98
UM TTTSOLUTION  5:  12 43(sub) 83(all), aP(44, 0)    3.87    5.50    6.36 114.29  96.19  96.71 pr:    120.66, r:     120.66
UM TTTSOLUTION  6:  13 44(sub) 82(all), aP(31, 0)    4.70    6.44    7.50  68.69  82.61  77.66 pr:    206.12, r:     206.12
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTTSOLUTION  1:  14 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  15 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  16 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  17 42(sub) 96(all), aP(44, 0)    6.31    8.80   11.17  98.61  99.36  92.88 pr:    603.57, r:     603.57
UM TTTSOLUTION  5:  18 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  6:  19 43(sub) 86(all), aP(44, 0)    5.06    5.51    5.86  93.06  90.46  97.99 pr:    161.50, r:     161.50
UM TTTSOLUTION  7:  20 42(sub) 83(all), aP(44, 0)    3.71    4.55    5.91 102.19  98.85  92.59 pr:     95.98, r:      95.98
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTTSOLUTION  1:  21 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  22 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  23 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  24 42(sub) 96(all), aP(44, 0)    6.31    8.80   11.17  98.61  99.36  92.88 pr:    603.57, r:     603.57
UM TTTSOLUTION  5:  25 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  6:  26 44(sub) 88(all), aP(31, 0)    5.67    5.78    5.86  81.38  89.38  80.60 pr:    187.32, r:     187.32
UM TTTSOLUTION  7:  27 43(sub) 86(all), aP(44, 0)    5.06    5.51    5.86  93.06  90.46  97.99 pr:    161.50, r:     161.50
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTTSOLUTION  1:  28 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  29 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  30 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  31 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  32 47(sub) 93(all), aP(44, 0)    3.14    5.44    5.94 110.57  94.34 102.58 pr:     91.58, r:      91.58
UM TTTSOLUTION  6:  33 44(sub) 88(all), aP(31, 0)    5.67    5.78    5.86  81.38  89.38  80.60 pr:    187.32, r:     187.32
UM TTTSOLUTION  7:  34 41(sub) 80(all), aP(44, 0)    2.58    4.60    5.74  90.41  96.68  97.08 pr:     67.15, r:      67.15
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  36 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  37 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  38 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  39 52(sub) 93(all), aP(31, 0)    2.93    5.70    5.72  79.49  88.12  84.25 pr:     93.62, r:      93.62
UM TTTSOLUTION  6:  40 44(sub) 88(all), aP(31, 0)    5.67    5.78    5.86  81.38  89.38  80.60 pr:    187.32, r:     187.32
UM TTTSOLUTION  7:  41 41(sub) 80(all), aP(44, 0)    2.58    4.60    5.74  90.41  96.68  97.08 pr:     67.15, r:      67.15
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTTSOLUTION  1:  42 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  43 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  44 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  45 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  46 52(sub) 93(all), aP(31, 0)    2.93    5.70    5.72  79.49  88.12  84.25 pr:     93.62, r:      93.62
UM TTTSOLUTION  6:  47 44(sub) 88(all), aP(31, 0)    5.67    5.78    5.86  81.38  89.38  80.60 pr:    187.32, r:     187.32
UM TTTSOLUTION  7:  48 41(sub) 80(all), aP(44, 0)    2.58    4.60    5.74  90.41  96.68  97.08 pr:     67.15, r:      67.15
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  50 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  51 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  52 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  53 41(sub) 93(all), aP(31, 0)    2.14    3.97    5.56  74.72  88.76  82.09 pr:     45.14, r:      45.14
UM TTTSOLUTION  6:  54 52(sub) 93(all), aP(31, 0)    2.93    5.70    5.72  79.49  88.12  84.25 pr:     93.62, r:      93.62
UM TTTSOLUTION  7:  55 44(sub) 88(all), aP(31, 0)    5.67    5.78    5.86  81.38  89.38  80.60 pr:    187.32, r:     187.32
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTTSOLUTION  1:  56 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  57 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  58 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  59 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  60 41(sub) 93(all), aP(31, 0)    2.14    3.97    5.56  74.72  88.76  82.09 pr:     45.14, r:      45.14
UM TTTSOLUTION  6:  61 52(sub) 93(all), aP(31, 0)    2.93    5.70    5.72  79.49  88.12  84.25 pr:     93.62, r:      93.62
UM TTTSOLUTION  7:  62 44(sub) 88(all), aP(31, 0)    5.67    5.78    5.86  81.38  89.38  80.60 pr:    187.32, r:     187.32
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  64 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  65 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  66 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  67 41(sub) 93(all), aP(31, 0)    2.14    3.97    5.56  74.72  88.76  82.09 pr:     45.14, r:      45.14
UM TTTSOLUTION  6:  68 52(sub) 93(all), aP(31, 0)    2.93    5.70    5.72  79.49  88.12  84.25 pr:     93.62, r:      93.62
UM TTTSOLUTION  7:  69 43(sub) 90(all), aP(31, 0)    4.26    5.60    6.21  83.68  73.32  74.20 pr:    136.61, r:     136.61
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
UM TTTSOLUTION  1:  70 58(sub) 145(all), aP(31, 0)   10.70   13.13   21.14  79.24  82.71  69.79 pr:   2731.07, r:    2731.07
UM TTTSOLUTION  2:  71 54(sub) 97(all), aP(44, 0)    2.10    2.63    2.64  93.56 111.98 101.52 pr:     13.14, r:      13.14
UM TTTSOLUTION  3:  72 45(sub) 97(all), aP(31, 0)    3.43    4.62    5.33  84.42  88.21  77.19 pr:     81.83, r:      81.83
UM TTTSOLUTION  4:  73 53(sub) 95(all), aP(31, 0)    2.22    3.80    6.49  77.37  85.87  85.90 pr:     53.07, r:      53.07
UM TTTSOLUTION  5:  74 41(sub) 93(all), aP(31, 0)    2.14    3.97    5.56  74.72  88.76  82.09 pr:     45.14, r:      45.14
UM TTTSOLUTION  6:  75 52(sub) 93(all), aP(31, 0)    2.93    5.70    5.72  79.49  88.12  84.25 pr:     93.62, r:      93.62
UM TTTSOLUTION  7:  76 43(sub) 90(all), aP(31, 0)    4.26    5.60    6.21  83.68  73.32  74.20 pr:    136.61, r:     136.61
Peak table: 500(sub) 1042(all)
Best cell:    58 indexed, Niggli aP(31, 0):    10.70    13.13    21.14    79.24    82.71    69.79 prim:   2731.07, red:    2731.07
Make subset: 0.00021
Make T-vectors: 0.07339
Make unit cell: 0.22033
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.002374    0.000318   -0.000076   (  0.000021    0.000008    0.000010 )
       0.000427   -0.000532   -0.001109   (  0.000009    0.000003    0.000005 )
       0.000328   -0.001964    0.000488   (  0.000014    0.000005    0.000007 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.96(10) 13.10(5) 21.04(8)       
      79.5(3)   84.1(5)  70.4(5)  
      V = 2795(20) 
   UB - matrix:
      -0.002269    0.000280   -0.000125   (  0.000031    0.000011    0.000016 )
       0.000411   -0.000524   -0.001101   (  0.000012    0.000005    0.000006 )
       0.000328   -0.001962    0.000489   (  0.000016    0.000006    0.000008 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.37(16) 13.10(6) 21.07(12)       
      79.8(5)   86.6(8)  71.5(7)   
      V = 2927(40) 
   UB - matrix:
      -0.002177    0.000244   -0.000172   (  0.000079    0.000030    0.000043 )
       0.000393   -0.000516   -0.001090   (  0.000029    0.000011    0.000016 )
       0.000359   -0.001973    0.000472   (  0.000041    0.000015    0.000023 )
   M - matrix:
       0.000005   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.8(4) 13.04(15) 21.2(3)       
      81(1)   89(2)     72(2)   
      V = 3059(120) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 193 obs out of 1410 (total:1410,skipped:0) (13.69%)
   UB - matrix:
      -0.002448    0.000344   -0.000042   (  0.000079    0.000030    0.000043 )
       0.000422   -0.000532   -0.001108   (  0.000029    0.000011    0.000016 )
       0.000325   -0.001963    0.000488   (  0.000041    0.000015    0.000023 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.68(3) 13.107(14) 21.15(2)        
      79.39(9) 82.55(13)  69.44(15) 
      V = 2719(8) 
   UB - matrix:
      -0.002456    0.000348   -0.000040   (  0.000006    0.000003    0.000002 )
       0.000430   -0.000535   -0.001108   (  0.000003    0.000002    0.000001 )
       0.000338   -0.001968    0.000484   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000006   -0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 196 obs out of 1410 (total:1410,skipped:0) (13.90%)
    unit cell:
      10.68(3) 13.107(14) 21.15(2)        
      79.39(9) 82.55(13)  69.44(15) 
      V = 2719(8) 
um TTT end at 0.436608 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 1726747633!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 36(sub) 104(all), aP(31, 0)    4.15    5.73    6.52  86.15  73.25  76.13 pr:    144.15, r:     144.15
UM TTTSOLUTION  2:   2 48(sub) 99(all), aP(31, 0)    4.11    5.84    6.53  84.75  72.55  77.60 pr:    145.75, r:     145.75
UM TTTSOLUTION  3:   3 45(sub) 91(all), aP(31, 0)    2.35    3.14    4.49  88.80  89.56  80.79 pr:     32.69, r:      32.69
UM TTTSOLUTION  4:   4 39(sub) 85(all), aP(31, 0)    2.69    2.82    3.97  73.61  87.03  83.73 pr:     28.69, r:      28.69
UM TTTSOLUTION  5:   5 40(sub) 70(all), aP(44, 0)    4.10    5.96   16.53  91.66  94.65 102.70 pr:    392.69, r:     392.69
UM TTTSOLUTION  6:   6 36(sub) 69(all), aP(31, 0)    4.20    4.48    5.29  86.31  82.72  77.76 pr:     96.59, r:      96.59
UM TTTSOLUTION  7:   7 36(sub) 66(all), aP(44, 0)    3.39    4.04    5.42  98.08  90.72 112.66 pr:     67.64, r:      67.64
Peak table: 500(sub) 1042(all)
Best cell:    36 indexed, Niggli aP(31, 0):     4.15     5.73     6.52    86.15    73.25    76.13 prim:    144.15, red:     144.15
UM TTTSOLUTION  1:   8 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  2:   9 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  3:  10 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
UM TTTSOLUTION  4:  11 51(sub) 103(all), aP(31, 0)    5.53    6.56    6.74  73.47  74.35  71.15 pr:    217.68, r:     217.68
UM TTTSOLUTION  5:  12 48(sub) 101(all), aP(31, 0)    9.95    9.99   18.09  75.14  77.25  82.44 pr:   1689.69, r:    1689.69
UM TTTSOLUTION  6:  13 48(sub) 99(all), aP(31, 0)    4.11    5.84    6.53  84.75  72.55  77.60 pr:    145.75, r:     145.75
UM TTTSOLUTION  7:  14 50(sub) 96(all), aP(44, 0)    2.31    5.74    5.76 117.14  94.28  99.89 pr:     66.05, r:      66.05
Peak table: 500(sub) 1042(all)
Best cell:    60 indexed, Niggli aP(44, 0):     4.93     5.97     6.76   103.71   102.69   106.57 prim:    176.06, red:     176.06
UM TTTSOLUTION  1:  15 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  2:  16 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  3:  17 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
UM TTTSOLUTION  4:  18 51(sub) 103(all), aP(31, 0)    5.53    6.56    6.74  73.47  74.35  71.15 pr:    217.68, r:     217.68
UM TTTSOLUTION  5:  19 48(sub) 101(all), aP(31, 0)    9.95    9.99   18.09  75.14  77.25  82.44 pr:   1689.69, r:    1689.69
UM TTTSOLUTION  6:  20 48(sub) 99(all), aP(31, 0)    4.11    5.84    6.53  84.75  72.55  77.60 pr:    145.75, r:     145.75
UM TTTSOLUTION  7:  21 48(sub) 99(all), aP(31, 0)    5.14    7.37    9.96  82.05  88.28  76.86 pr:    363.86, r:     363.86
Peak table: 500(sub) 1042(all)
Best cell:    60 indexed, Niggli aP(44, 0):     4.93     5.97     6.76   103.71   102.69   106.57 prim:    176.06, red:     176.06
UM TTTSOLUTION  1:  22 59(sub) 158(all), aP(44, 0)    3.14    5.67    6.74 105.24  90.37  91.34 pr:    116.02, r:     116.02
UM TTTSOLUTION  2:  23 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  24 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  4:  25 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  5:  26 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
UM TTTSOLUTION  6:  27 48(sub) 101(all), aP(31, 0)    9.95    9.99   18.09  75.14  77.25  82.44 pr:   1689.69, r:    1689.69
UM TTTSOLUTION  7:  28 48(sub) 99(all), aP(31, 0)    4.11    5.84    6.53  84.75  72.55  77.60 pr:    145.75, r:     145.75
Peak table: 500(sub) 1042(all)
Best cell:    59 indexed, Niggli aP(44, 0):     3.14     5.67     6.74   105.24    90.37    91.34 prim:    116.02, red:     116.02
UM TTTSOLUTION  1:  29 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  2:  30 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  31 49(sub) 127(all), aP(31, 0)    4.41    6.56    7.44  84.73  73.48  82.71 pr:    204.26, r:     204.26
UM TTTSOLUTION  4:  32 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  33 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  6:  34 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
UM TTTSOLUTION  7:  35 48(sub) 101(all), aP(31, 0)    9.95    9.99   18.09  75.14  77.25  82.44 pr:   1689.69, r:    1689.69
Peak table: 500(sub) 1042(all)
Best cell:    63 indexed, Niggli mP(35, 1):     5.68     3.16     6.79    89.80   104.36    90.73 prim:    118.17, red:     118.17
UM TTTSOLUTION  1:  36 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  2:  37 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  38 49(sub) 127(all), aP(31, 0)    4.41    6.56    7.44  84.73  73.48  82.71 pr:    204.26, r:     204.26
UM TTTSOLUTION  4:  39 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  40 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
UM TTTSOLUTION  6:  41 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  7:  42 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
Peak table: 500(sub) 1042(all)
Best cell:    63 indexed, Niggli mP(35, 1):     5.68     3.16     6.79    89.80   104.36    90.73 prim:    118.17, red:     118.17
UM TTTSOLUTION  1:  43 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  2:  44 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  45 49(sub) 127(all), aP(31, 0)    4.41    6.56    7.44  84.73  73.48  82.71 pr:    204.26, r:     204.26
UM TTTSOLUTION  4:  46 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  47 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
UM TTTSOLUTION  6:  48 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  7:  49 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
Peak table: 500(sub) 1042(all)
Best cell:    63 indexed, Niggli mP(35, 1):     5.68     3.16     6.79    89.80   104.36    90.73 prim:    118.17, red:     118.17
UM TTTSOLUTION  1:  50 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  2:  51 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  52 49(sub) 127(all), aP(31, 0)    4.41    6.56    7.44  84.73  73.48  82.71 pr:    204.26, r:     204.26
UM TTTSOLUTION  4:  53 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  54 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
UM TTTSOLUTION  6:  55 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  7:  56 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
Peak table: 500(sub) 1042(all)
Best cell:    63 indexed, Niggli mP(35, 1):     5.68     3.16     6.79    89.80   104.36    90.73 prim:    118.17, red:     118.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  2:  58 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  59 49(sub) 127(all), aP(31, 0)    4.41    6.56    7.44  84.73  73.48  82.71 pr:    204.26, r:     204.26
UM TTTSOLUTION  4:  60 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  61 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
UM TTTSOLUTION  6:  62 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  7:  63 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
Peak table: 500(sub) 1042(all)
Best cell:    63 indexed, Niggli mP(35, 1):     5.68     3.16     6.79    89.80   104.36    90.73 prim:    118.17, red:     118.17
UM TTTSOLUTION  1:  64 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  2:  65 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  66 49(sub) 127(all), aP(31, 0)    4.41    6.56    7.44  84.73  73.48  82.71 pr:    204.26, r:     204.26
UM TTTSOLUTION  4:  67 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  68 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
UM TTTSOLUTION  6:  69 57(sub) 111(all), aP(44, 0)    6.56    7.46   17.36  96.09  92.32  91.04 pr:    844.88, r:     844.88
UM TTTSOLUTION  7:  70 44(sub) 108(all), aP(44, 0)    5.99    8.66    9.06  95.44  99.22  96.24 pr:    458.73, r:     458.73
Peak table: 500(sub) 1042(all)
Best cell:    63 indexed, Niggli mP(35, 1):     5.68     3.16     6.79    89.80   104.36    90.73 prim:    118.17, red:     118.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 78(sub) 241(all), aP(44, 0)    7.32   10.73   13.06 110.33  90.55 108.22 pr:    905.06, r:     905.06
UM TTTSOLUTION  2:  72 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  73 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  4:  74 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  75 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
Peak table: 500(sub) 1042(all)
Best cell:    78 indexed, Niggli aP(44, 0):     7.32    10.73    13.06   110.33    90.55   108.22 prim:    905.06, red:     905.06
UM TTTSOLUTION  1:  76 78(sub) 241(all), aP(44, 0)    7.32   10.73   13.06 110.33  90.55 108.22 pr:    905.06, r:     905.06
UM TTTSOLUTION  2:  77 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  78 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  4:  79 60(sub) 122(all), aP(44, 0)    4.93    5.97    6.76 103.71 102.69 106.57 pr:    176.06, r:     176.06
UM TTTSOLUTION  5:  80 55(sub) 113(all), aP(31, 0)    6.88    7.63   13.07  74.68  77.27  85.72 pr:    644.89, r:     644.89
Peak table: 500(sub) 1042(all)
Best cell:    78 indexed, Niggli aP(44, 0):     7.32    10.73    13.06   110.33    90.55   108.22 prim:    905.06, red:     905.06
UM TTTSOLUTION  1:  81 90(sub) 235(all), aP(44, 0)    7.46   10.49   13.12 111.77  90.28 108.89 pr:    893.04, r:     893.04
UM TTTSOLUTION  2:  82 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
UM TTTSOLUTION  3:  83 63(sub) 156(all), mP(35, 1)    5.68    3.16    6.79  89.80 104.36  90.73 pr:    118.17, r:     118.17
Peak table: 500(sub) 1042(all)
Best cell:    90 indexed, Niggli aP(44, 0):     7.46    10.49    13.12   111.77    90.28   108.89 prim:    893.04, red:     893.04
UM TTTSOLUTION  1:  84 98(sub) 168(all), mI(39, 2)   13.08    7.44   19.54  89.39 106.04  89.50 pr:    913.83, r:    1827.66
Peak table: 500(sub) 1042(all)
Best cell:    98 indexed, Niggli mI(39, 2):    13.08     7.44    19.54    89.39   106.04    89.50 prim:    913.83, red:    1827.66
UM TTTSOLUTION  1:  85 98(sub) 168(all), mI(39, 2)   13.08    7.44   19.54  89.39 106.04  89.50 pr:    913.83, r:    1827.66
Peak table: 500(sub) 1042(all)
Best cell:    98 indexed, Niggli mI(39, 2):    13.08     7.44    19.54    89.39   106.04    89.50 prim:    913.83, red:    1827.66
UM TTTSOLUTION  1:  86 98(sub) 168(all), mI(39, 2)   13.08    7.44   19.54  89.39 106.04  89.50 pr:    913.83, r:    1827.66
Peak table: 500(sub) 1042(all)
Best cell:    98 indexed, Niggli mI(39, 2):    13.08     7.44    19.54    89.39   106.04    89.50 prim:    913.83, red:    1827.66
UM TTTSOLUTION  1:  87 98(sub) 168(all), mI(39, 2)   13.08    7.44   19.54  89.39 106.04  89.50 pr:    913.83, r:    1827.66
Peak table: 500(sub) 1042(all)
Best cell:    98 indexed, Niggli mI(39, 2):    13.08     7.44    19.54    89.39   106.04    89.50 prim:    913.83, red:    1827.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1042(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  88 38(sub) 94(all), aP(44, 0)    2.14    2.67    2.77 108.94  99.50 103.06 pr:     14.13, r:      14.13
UM TTTSOLUTION  2:  89 42(sub) 98(all), aP(31, 0)    2.20    3.56    7.99  85.26  85.01  83.44 pr:     61.96, r:      61.96
UM TTTSOLUTION  3:  90 43(sub) 84(all), aP(44, 0)    2.22    2.61    6.41  92.59  94.69 100.18 pr:     36.41, r:      36.41
UM TTTSOLUTION  4:  91 32(sub) 81(all), aP(44, 0)    3.33    3.68    3.86 113.57 103.49 100.27 pr:     40.14, r:      40.14
UM TTTSOLUTION  5:  92 41(sub) 79(all), aP(44, 0)    2.16    3.20    7.50  94.45  90.55 105.71 pr:     49.73, r:      49.73
UM TTTSOLUTION  6:  93 34(sub) 78(all), aP(44, 0)    4.82    6.16    7.16 106.64  96.00 100.39 pr:    197.63, r:     197.63
UM TTTSOLUTION  7:  94 46(sub) 78(all), aP(44, 0)    3.32    7.65    8.93 100.46  99.24  92.07 pr:    219.81, r:     219.81
Peak table: 500(sub) 1042(all)
Best cell:    38 indexed, Niggli aP(44, 0):     2.14     2.67     2.77   108.94    99.50   103.06 prim:     14.13, red:      14.13
UM TTTSOLUTION  1:  95 96(sub) 175(all), mI(41, 2)    6.52    7.56   18.71  90.04  94.50  89.25 pr:    459.73, r:     919.47
Peak table: 500(sub) 1042(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.52     7.56    18.71    90.04    94.50    89.25 prim:    459.73, red:     919.47
UM TTTSOLUTION  1:  96 96(sub) 175(all), mI(41, 2)    6.52    7.56   18.71  90.04  94.50  89.25 pr:    459.73, r:     919.47
Peak table: 500(sub) 1042(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.52     7.56    18.71    90.04    94.50    89.25 prim:    459.73, red:     919.47
UM TTTSOLUTION  1:  97 96(sub) 175(all), mI(41, 2)    6.52    7.56   18.71  90.04  94.50  89.25 pr:    459.73, r:     919.47
Peak table: 500(sub) 1042(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.52     7.56    18.71    90.04    94.50    89.25 prim:    459.73, red:     919.47
UM TTTSOLUTION  1:  98 96(sub) 175(all), mI(41, 2)    6.52    7.56   18.71  90.04  94.50  89.25 pr:    459.73, r:     919.47
Peak table: 500(sub) 1042(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.52     7.56    18.71    90.04    94.50    89.25 prim:    459.73, red:     919.47
Make subset: 0.00022
Make T-vectors: 0.15017
Make unit cell: 0.41249
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001778    0.002357    0.002462   (  0.000004    0.000020    0.000007 )
       0.001734   -0.002642    0.000631   (  0.000003    0.000019    0.000007 )
       0.003110    0.000609   -0.000864   (  0.000003    0.000015    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.533(17)   7.54(3) 10.39(3)       
      111.2(4)    103.9(2)  90.5(3)  
      V = 460(3) 
   UB - matrix:
       0.001785    0.002362    0.002460   (  0.000004    0.000020    0.000007 )
       0.001727   -0.002655    0.000626   (  0.000003    0.000019    0.000007 )
       0.003106    0.000602   -0.000865   (  0.000003    0.000014    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.539(17)   7.51(3) 10.40(3)       
      111.3(4)    103.9(2)  90.4(3)  
      V = 460(3) 
   UB - matrix:
       0.001790    0.002367    0.002459   (  0.000004    0.000019    0.000007 )
       0.001722   -0.002653    0.000626   (  0.000004    0.000019    0.000007 )
       0.003103    0.000605   -0.000863   (  0.000003    0.000014    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(16)   7.51(4) 10.42(3)       
      111.3(4)    104.0(2)  90.6(3)  
      V = 461(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 387 obs out of 1410 (total:1410,skipped:0) (27.45%)
   UB - matrix:
       0.001782    0.002378    0.002468   (  0.000004    0.000006    0.000004 )
       0.001720   -0.002658    0.000636   (  0.000004    0.000005    0.000004 )
       0.003104    0.000626   -0.000847   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.563(8)   7.480(11) 10.401(13)       
      111.14(13) 104.24(11)  90.72(11)  
      V = 459(1) 
   No constraint
   UB - matrix:
      -0.000549   -0.001146    0.001236   (  0.000003    0.000004    0.000001 )
      -0.001397    0.002965    0.000315   (  0.000005    0.000007    0.000003 )
      -0.003520   -0.001051   -0.000422   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000549   -0.001146    0.001236   (  0.000003    0.000004    0.000001 )
      -0.001397    0.002965    0.000315   (  0.000005    0.000007    0.000003 )
      -0.003520   -0.001051   -0.000422   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 244 obs out of 1410 (total:1410,skipped:0) (17.30%)
    unit cell:
       6.577(7)  7.499(13) 18.73(2)        
      89.46(12) 94.09(9)   90.88(11) 
      V = 921(2) 
    unit cell:
       6.556(5)  7.483(19) 18.84(4)       
      90.0      94.41(15)  90.0     
      V = 921(3) 
um TTT end at 0.738977 seconds
PT EWALDPRO COMMAND: um i
um i
   No constraint
   UB - matrix:
      -0.000550   -0.001150    0.001235   (  0.000003    0.000004    0.000001 )
      -0.001396    0.002961    0.000317   (  0.000005    0.000007    0.000003 )
      -0.003520   -0.001049   -0.000422   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000550   -0.001150    0.001235   (  0.000003    0.000004    0.000001 )
      -0.001396    0.002961    0.000317   (  0.000005    0.000007    0.000003 )
      -0.003520   -0.001049   -0.000422   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 249 obs out of 1410 (total:1410,skipped:0) (17.66%)
    unit cell:
       6.577(7)  7.505(13) 18.74(2)        
      89.44(12) 94.08(9)   90.90(11) 
      V = 922(2) 
    unit cell:
       6.555(5)  7.491(17) 18.84(5)       
      90.0      94.35(15)  90.0     
      V = 922(3) 
PT EWALDPRO COMMAND: um i
um i
   No constraint
   UB - matrix:
      -0.000550   -0.001156    0.001235   (  0.000003    0.000004    0.000001 )
      -0.001396    0.002963    0.000317   (  0.000005    0.000006    0.000003 )
      -0.003520   -0.001045   -0.000423   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000550   -0.001156    0.001235   (  0.000003    0.000004    0.000001 )
      -0.001396    0.002963    0.000317   (  0.000005    0.000006    0.000003 )
      -0.003520   -0.001045   -0.000423   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 250 obs out of 1410 (total:1410,skipped:0) (17.73%)
    unit cell:
       6.578(7)  7.499(13) 18.74(2)        
      89.35(12) 94.10(9)   90.84(11) 
      V = 922(2) 
    unit cell:
       6.556(5)  7.481(16) 18.85(4)       
      90.0      94.33(15)  90.0     
      V = 922(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
OTKP changes: 188 1 1 1 
Original UB matrix
   -0.000550    -0.001156     0.001235
   -0.001396     0.002963     0.000317
   -0.003520    -0.001045    -0.000423
B matrix from QR
    0.152435     0.001847     0.003814
    0.000000     0.133367    -0.000603
    0.000000     0.000000     0.053367
U matrix from found rotations
   -0.143876    -0.343242     0.928162
   -0.364827     0.890254     0.272671
   -0.919892    -0.299388    -0.253310
Determinant of U = 1.000000
Direct lattice from QR:
a  =    6.577623  b  =    7.498576  c  =   18.738038
al =   89.352451  be =   94.096415  ga =   90.837498
Volume = 921.704203
Reciprocal lattice from QR:
a*  =    0.152435  b*  =    0.133380  c*  =    0.053507
al* =   90.589289  be* =   85.912375  ga* =   89.206686
Lattice singular:  0
Initial crystal orientation:
phix = 130.234311   phiy = -66.910282   phiz = 111.522619
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     388.233310    388.233310  1
Det. Offset Y     193.388500    193.388500  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     130.234311    130.234311  1
Cryst. Rot. Y     -66.910282    -66.910282  1
Cryst. Rot. Z     111.522619    111.522619  1
Rec. latt. a*       0.152435      0.152435  1
Rec. latt. b*       0.133380      0.133380  1
Rec. latt. c*       0.053507      0.053507  1
Rec. latt. al*     90.589289     90.000000  0
Rec. latt. be*     85.912375     85.912375  1
Rec. latt. ga*     89.206686     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) :            79.031784
Spot X coord. (in pels):      30624359.452274
Spot Y coord. (in pels):       8729406.046429
Observed h indices:               1627.000000
Observed k indices:               1627.000000
Observed l indices:               1627.000000
Cycle 1:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.031425,    0.083367
SX:        0.002588,    0.074602
SY:        0.004260,    0.065553
H:         0.015200,    0.003193
K:         0.028021,    0.004285
L:         0.012165,    0.004926
Resid:     0.046654
GOFUW:     1.429146
Ewald:     0.081800     0.076673     0.063617
Det. Offset X     388.233310     23.840479    412.073789      0.117578
Det. Offset Y     193.388500   -369.115535   -175.727035       1.72543
Det. Rot. X         3.900000     -0.746680      3.153320   0.000408062
Det. Rot. Y         0.000000      3.271361      3.271361     0.0153136
Cryst. Rot. X     130.234311     -0.068896    130.165415   0.000577171
Cryst. Rot. Y     -66.910282     -0.533526    -67.443808   0.000439228
Cryst. Rot. Z     111.522619      0.117784    111.640403   0.000530895
Rec. latt. a*       0.152435      0.000359      0.152793   5.83449e-07
Rec. latt. b*       0.133380     -0.000363      0.133017   7.56413e-07
Rec. latt. c*       0.053507     -0.000237      0.053270   2.91966e-07
Rec. latt. be*     85.912375     -0.059776     85.852599   0.000367158
Cryst. Dance X      0.000000      0.000682      0.000682   4.67178e-05
Cryst. Dance Y      0.000000      0.055816      0.055816   0.000160959
Parameter Det. Offset Y  reset to 143.388500
Parameter Det. Rot. Y    reset to   2.000000
L.-M. par. = 0.00010
Det. Offset X     388.233310     -1.282603    386.950707     0.0018078
Det. Offset Y     193.388500     -0.345964    193.042536     0.0182355
Det. Rot. X         3.900000     -0.748923      3.151077   0.000407439
Det. Rot. Y         0.000000     -0.001553     -0.001553   0.000161842
Cryst. Rot. X     130.234311     -0.068627    130.165684   0.000576713
Cryst. Rot. Y     -66.910282     -0.534369    -67.444651   0.000438802
Cryst. Rot. Z     111.522619      0.117675    111.640294   0.000530492
Rec. latt. a*       0.152435      0.000382      0.152817    5.7227e-07
Rec. latt. b*       0.133380     -0.000368      0.133012   7.56038e-07
Rec. latt. c*       0.053507     -0.000236      0.053271   2.91924e-07
Rec. latt. be*     85.912375     -0.061768     85.850607   0.000366961
Cryst. Dance X      0.000000      0.001565      0.001565   4.65166e-05
Cryst. Dance Y      0.000000      0.055242      0.055242   0.000160552
Cycle 2:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032446,    0.086077
SX:        0.001519,    0.043783
SY:        0.002595,    0.039940
H:         0.007864,    0.001652
K:         0.022640,    0.003462
L:         0.015911,    0.006443
Resid:     0.043467
GOFUW:     0.857525
Ewald:     0.082278     0.043724     0.040340
Det. Offset X     386.950707      0.013368    386.964075    0.00320114
Det. Offset Y     193.042536     -0.422143    192.620393      0.053741
Det. Rot. X         3.151077     -0.009698      3.141379   0.000378867
Det. Rot. Y        -0.001553      0.003885      0.002332   0.000476579
Cryst. Rot. X     130.165684      0.011473    130.177156   0.000548781
Cryst. Rot. Y     -67.444651     -0.008639    -67.453291   0.000407005
Cryst. Rot. Z     111.640294      0.009614    111.649908   0.000505392
Rec. latt. a*       0.152817     -0.000001      0.152816   5.32049e-07
Rec. latt. b*       0.133012     -0.000018      0.132994    7.0493e-07
Rec. latt. c*       0.053271     -0.000002      0.053269   2.72836e-07
Rec. latt. be*     85.850607      0.006495     85.857103   0.000342785
Cryst. Dance X      0.001565      0.000051      0.001616   4.33443e-05
Cryst. Dance Y      0.055242      0.000751      0.055993   0.000149923
Cycle 3:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032453,    0.086096
SX:        0.001524,    0.043917
SY:        0.002589,    0.039845
H:         0.007855,    0.001650
K:         0.022600,    0.003456
L:         0.015966,    0.006465
Resid:     0.043470
GOFUW:     0.858056
Ewald:     0.082240     0.043854     0.040252
Det. Offset X     386.964075      0.234572    387.198647    0.00935511
Det. Offset Y     192.620393     -4.279809    188.340584        0.1691
Det. Rot. X         3.141379     -0.000204      3.141175    0.00037889
Det. Rot. Y         0.002332      0.037953      0.040286    0.00149958
Cryst. Rot. X     130.177156      0.000159    130.177316   0.000549117
Cryst. Rot. Y     -67.453291     -0.000233    -67.453524   0.000407029
Cryst. Rot. Z     111.649908      0.000151    111.650059   0.000505694
Rec. latt. a*       0.152816     -0.000000      0.152816   5.32196e-07
Rec. latt. b*       0.132994     -0.000000      0.132994   7.04974e-07
Rec. latt. c*       0.053269     -0.000000      0.053269    2.7286e-07
Rec. latt. be*     85.857103      0.000055     85.857157   0.000342823
Cryst. Dance X      0.001616     -0.000010      0.001607   4.33492e-05
Cryst. Dance Y      0.055993      0.000011      0.056004   0.000149967
Cycle 4:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032454,    0.086098
SX:        0.001524,    0.043914
SY:        0.002589,    0.039838
H:         0.007854,    0.001650
K:         0.022599,    0.003456
L:         0.015968,    0.006466
Resid:     0.043470
GOFUW:     0.857958
Ewald:     0.082243     0.043852     0.040245
Det. Offset X     387.198647      2.234104    389.432751     0.0279804
Det. Offset Y     188.340584    -40.737500    147.603084      0.509706
Det. Rot. X         3.141175      0.000397      3.141572    0.00037893
Det. Rot. Y         0.040286      0.361260      0.401546    0.00452007
Cryst. Rot. X     130.177316     -0.000041    130.177275   0.000549136
Cryst. Rot. Y     -67.453524      0.000310    -67.453214   0.000407056
Cryst. Rot. Z     111.650059      0.000012    111.650071    0.00050571
Rec. latt. a*       0.152816     -0.000004      0.152812   5.34425e-07
Rec. latt. b*       0.132994     -0.000000      0.132994   7.04988e-07
Rec. latt. c*       0.053269     -0.000000      0.053268   2.72895e-07
Rec. latt. be*     85.857157      0.000384     85.857541   0.000342861
Cryst. Dance X      0.001607     -0.000101      0.001506   4.33664e-05
Cryst. Dance Y      0.056004      0.000018      0.056022   0.000149973
Cycle 5:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032455,    0.086100
SX:        0.001524,    0.043914
SY:        0.002585,    0.039779
H:         0.007847,    0.001649
K:         0.022591,    0.003454
L:         0.015974,    0.006468
Resid:     0.043467
GOFUW:     0.857391
Ewald:     0.082243     0.043857     0.040183
Det. Offset X     389.432751     16.331116    405.763868      0.063225
Det. Offset Y     147.603084   -297.631197   -150.028113       1.15206
Det. Rot. X         3.141572      0.006272      3.147844   0.000379618
Det. Rot. Y         0.401546      2.639261      3.040807     0.0102159
Cryst. Rot. X     130.177275      0.001956    130.179231   0.000549117
Cryst. Rot. Y     -67.453214      0.009577    -67.443637   0.000408552
Cryst. Rot. Z     111.650071      0.002764    111.652836   0.000505749
Rec. latt. a*       0.152812     -0.000117      0.152695    6.8497e-07
Rec. latt. b*       0.132994     -0.000045      0.132949   7.23285e-07
Rec. latt. c*       0.053268     -0.000020      0.053248   2.82316e-07
Rec. latt. be*     85.857541      0.012860     85.870401   0.000346042
Cryst. Dance X      0.001506     -0.000741      0.000765   4.34399e-05
Cryst. Dance Y      0.056022      0.000022      0.056044   0.000149963
Parameter Det. Offset Y  reset to 143.388500
Parameter Det. Rot. Y    reset to   2.000000
L.-M. par. = 0.00000
Det. Offset X     389.432751      3.183213    392.615964     0.0279358
Det. Offset Y     147.603084    -58.006434     89.596650      0.508594
Det. Rot. X         3.141572      0.001343      3.142915   0.000379022
Det. Rot. Y         0.401546      0.514370      0.915916       0.00451
Cryst. Rot. X     130.177275      0.000549    130.177824   0.000549083
Cryst. Rot. Y     -67.453214      0.002188    -67.451026   0.000407306
Cryst. Rot. Z     111.650071      0.000721    111.650792   0.000505672
Rec. latt. a*       0.152812     -0.000027      0.152784   5.65081e-07
Rec. latt. b*       0.132994     -0.000011      0.132983   7.08537e-07
Rec. latt. c*       0.053268     -0.000005      0.053263   2.74711e-07
Rec. latt. be*     85.857541      0.003028     85.860569   0.000343432
Cryst. Dance X      0.001506     -0.000145      0.001361   4.33635e-05
Cryst. Dance Y      0.056022      0.000000      0.056022   0.000149963
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00000
Det. Offset X     389.432751      0.352132    389.784884    0.00936518
Det. Offset Y     147.603084     -6.409088    141.193996      0.169053
Det. Rot. X         3.141572      0.000282      3.141854    0.00037889
Det. Rot. Y         0.401546      0.056827      0.458372    0.00149909
Cryst. Rot. X     130.177275      0.000246    130.177521   0.000549072
Cryst. Rot. Y     -67.453214      0.000597    -67.452617   0.000407034
Cryst. Rot. Z     111.650071      0.000280    111.650352   0.000505652
Rec. latt. a*       0.152812     -0.000008      0.152804   5.35766e-07
Rec. latt. b*       0.132994     -0.000004      0.132990    7.0532e-07
Rec. latt. c*       0.053268     -0.000002      0.053267   2.73046e-07
Rec. latt. be*     85.857541      0.000911     85.858452   0.000342867
Cryst. Dance X      0.001506     -0.000016      0.001490    4.3347e-05
Cryst. Dance Y      0.056022     -0.000005      0.056017   0.000149959
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00001
Det. Offset X     389.432751      0.036029    389.468780    0.00321906
Det. Offset Y     147.603084     -0.647999    146.955085     0.0537417
Det. Rot. X         3.141572      0.000163      3.141735   0.000378839
Det. Rot. Y         0.401546      0.005740      0.407286   0.000476558
Cryst. Rot. X     130.177275      0.000213    130.177488    0.00054903
Cryst. Rot. Y     -67.453214      0.000419    -67.452795   0.000406969
Cryst. Rot. Z     111.650071      0.000231    111.650302   0.000505613
Rec. latt. a*       0.152812     -0.000006      0.152806   5.32387e-07
Rec. latt. b*       0.132994     -0.000003      0.132991   7.04954e-07
Rec. latt. c*       0.053268     -0.000001      0.053267   2.72855e-07
Rec. latt. be*     85.857541      0.000675     85.858216   0.000342799
Cryst. Dance X      0.001506     -0.000002      0.001504   4.33447e-05
Cryst. Dance Y      0.056022     -0.000005      0.056017   0.000149924
Cycle 6:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032454,    0.086097
SX:        0.001523,    0.043910
SY:        0.002586,    0.039790
H:         0.007846,    0.001648
K:         0.022594,    0.003455
L:         0.015972,    0.006467
Resid:     0.043467
GOFUW:     0.857460
Ewald:     0.082240     0.043850     0.040196
Det. Offset X     389.468780      0.353326    389.822106    0.00936591
Det. Offset Y     146.955085     -6.438922    140.516163      0.169052
Det. Rot. X         3.141735      0.000140      3.141875   0.000378893
Det. Rot. Y         0.407286      0.057098      0.464383    0.00149908
Cryst. Rot. X     130.177488      0.000033    130.177520   0.000549084
Cryst. Rot. Y     -67.452795      0.000208    -67.452587   0.000407051
Cryst. Rot. Z     111.650302      0.000052    111.650354   0.000505663
Rec. latt. a*       0.152806     -0.000002      0.152803   5.35854e-07
Rec. latt. b*       0.132991     -0.000001      0.132990   7.05334e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.73051e-07
Rec. latt. be*     85.858216      0.000264     85.858480   0.000342879
Cryst. Dance X      0.001504     -0.000016      0.001488   4.33471e-05
Cryst. Dance Y      0.056017      0.000000      0.056017    0.00014996
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00001
Det. Offset X     389.468780      0.035716    389.504496    0.00321979
Det. Offset Y     146.955085     -0.650720    146.304365     0.0537418
Det. Rot. X         3.141735      0.000020      3.141755   0.000378842
Det. Rot. Y         0.407286      0.005770      0.413056   0.000476559
Cryst. Rot. X     130.177488     -0.000002    130.177486   0.000549042
Cryst. Rot. Y     -67.452795      0.000027    -67.452768   0.000406986
Cryst. Rot. Z     111.650302      0.000001    111.650304   0.000505624
Rec. latt. a*       0.152806     -0.000000      0.152806   5.32396e-07
Rec. latt. b*       0.132991     -0.000000      0.132991   7.04957e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.72856e-07
Rec. latt. be*     85.858216      0.000024     85.858240   0.000342808
Cryst. Dance X      0.001504     -0.000002      0.001502   4.33448e-05
Cryst. Dance Y      0.056017     -0.000000      0.056016   0.000149925
Cycle 7:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032454,    0.086097
SX:        0.001523,    0.043909
SY:        0.002586,    0.039790
H:         0.007846,    0.001648
K:         0.022594,    0.003455
L:         0.015972,    0.006467
Resid:     0.043467
GOFUW:     0.857448
Ewald:     0.082240     0.043850     0.040195
Det. Offset X     389.504496      0.354991    389.859486    0.00936618
Det. Offset Y     146.304365     -6.469344    139.835021      0.169051
Det. Rot. X         3.141755      0.000135      3.141890   0.000378893
Det. Rot. Y         0.413056      0.057367      0.470423    0.00149907
Cryst. Rot. X     130.177486      0.000040    130.177526   0.000549083
Cryst. Rot. Y     -67.452768      0.000204    -67.452564   0.000407052
Cryst. Rot. Z     111.650304      0.000058    111.650361   0.000505662
Rec. latt. a*       0.152806     -0.000002      0.152803   5.35942e-07
Rec. latt. b*       0.132991     -0.000001      0.132990   7.05345e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.73057e-07
Rec. latt. be*     85.858240      0.000272     85.858512    0.00034288
Cryst. Dance X      0.001502     -0.000016      0.001486   4.33471e-05
Cryst. Dance Y      0.056016      0.000001      0.056017    0.00014996
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00001
Det. Offset X     389.504496      0.035876    389.540371    0.00322039
Det. Offset Y     146.304365     -0.653801    145.650564     0.0537418
Det. Rot. X         3.141755      0.000013      3.141768   0.000378842
Det. Rot. Y         0.413056      0.005798      0.418853   0.000476558
Cryst. Rot. X     130.177486      0.000005    130.177490   0.000549041
Cryst. Rot. Y     -67.452768      0.000020    -67.452748   0.000406985
Cryst. Rot. Z     111.650304      0.000006    111.650310   0.000505623
Rec. latt. a*       0.152806     -0.000000      0.152805   5.32403e-07
Rec. latt. b*       0.132991     -0.000000      0.132991   7.04957e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.72856e-07
Rec. latt. be*     85.858240      0.000028     85.858267   0.000342808
Cryst. Dance X      0.001502     -0.000002      0.001501   4.33448e-05
Cryst. Dance Y      0.056016      0.000000      0.056017   0.000149924
Cycle 8:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032454,    0.086097
SX:        0.001523,    0.043909
SY:        0.002586,    0.039789
H:         0.007846,    0.001648
K:         0.022594,    0.003455
L:         0.015972,    0.006467
Resid:     0.043467
GOFUW:     0.857440
Ewald:     0.082240     0.043850     0.040195
Det. Offset X     389.540371      0.356672    389.897043    0.00936643
Det. Offset Y     145.650564     -6.499900    139.150664       0.16905
Det. Rot. X         3.141768      0.000136      3.141905   0.000378893
Det. Rot. Y         0.418853      0.057638      0.476492    0.00149906
Cryst. Rot. X     130.177490      0.000041    130.177532   0.000549082
Cryst. Rot. Y     -67.452748      0.000207    -67.452541   0.000407053
Cryst. Rot. Z     111.650310      0.000059    111.650369   0.000505661
Rec. latt. a*       0.152805     -0.000003      0.152803   5.36032e-07
Rec. latt. b*       0.132991     -0.000001      0.132990   7.05356e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.73062e-07
Rec. latt. be*     85.858267      0.000277     85.858544   0.000342882
Cryst. Dance X      0.001501     -0.000016      0.001485    4.3347e-05
Cryst. Dance Y      0.056017      0.000001      0.056017   0.000149959
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00001
Det. Offset X     389.540371      0.036046    389.576417      0.003221
Det. Offset Y     145.650564     -0.656896    144.993668     0.0537417
Det. Rot. X         3.141768      0.000013      3.141782   0.000378841
Det. Rot. Y         0.418853      0.005825      0.424679   0.000476556
Cryst. Rot. X     130.177490      0.000005    130.177495    0.00054904
Cryst. Rot. Y     -67.452748      0.000020    -67.452727   0.000406985
Cryst. Rot. Z     111.650310      0.000007    111.650317   0.000505622
Rec. latt. a*       0.152805     -0.000000      0.152805   5.32411e-07
Rec. latt. b*       0.132991     -0.000000      0.132991   7.04956e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.72856e-07
Rec. latt. be*     85.858267      0.000028     85.858295   0.000342808
Cryst. Dance X      0.001501     -0.000002      0.001499   4.33447e-05
Cryst. Dance Y      0.056017      0.000000      0.056017   0.000149924
Cycle 9:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032454,    0.086097
SX:        0.001523,    0.043909
SY:        0.002586,    0.039788
H:         0.007846,    0.001648
K:         0.022594,    0.003455
L:         0.015972,    0.006467
Resid:     0.043467
GOFUW:     0.857432
Ewald:     0.082240     0.043849     0.040194
Det. Offset X     389.576417      0.358360    389.934777    0.00936669
Det. Offset Y     144.993668     -6.530587    138.463081      0.169049
Det. Rot. X         3.141782      0.000138      3.141920   0.000378893
Det. Rot. Y         0.424679      0.057910      0.482589    0.00149905
Cryst. Rot. X     130.177495      0.000042    130.177537   0.000549081
Cryst. Rot. Y     -67.452727      0.000210    -67.452517   0.000407053
Cryst. Rot. Z     111.650317      0.000060    111.650377    0.00050566
Rec. latt. a*       0.152805     -0.000003      0.152803   5.36123e-07
Rec. latt. b*       0.132991     -0.000001      0.132990   7.05368e-07
Rec. latt. c*       0.053267     -0.000000      0.053266   2.73068e-07
Rec. latt. be*     85.858295      0.000281     85.858577   0.000342883
Cryst. Dance X      0.001499     -0.000016      0.001483   4.33469e-05
Cryst. Dance Y      0.056017      0.000000      0.056017   0.000149959
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00001
Det. Offset X     389.576417      0.036217    389.612634    0.00322161
Det. Offset Y     144.993668     -0.660003    144.333665     0.0537416
Det. Rot. X         3.141782      0.000013      3.141795   0.000378841
Det. Rot. Y         0.424679      0.005853      0.430531   0.000476555
Cryst. Rot. X     130.177495      0.000005    130.177500   0.000549039
Cryst. Rot. Y     -67.452727      0.000021    -67.452707   0.000406984
Cryst. Rot. Z     111.650317      0.000007    111.650323   0.000505621
Rec. latt. a*       0.152805     -0.000000      0.152805   5.32419e-07
Rec. latt. b*       0.132991     -0.000000      0.132991   7.04956e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.72856e-07
Rec. latt. be*     85.858295      0.000028     85.858324   0.000342808
Cryst. Dance X      0.001499     -0.000002      0.001498   4.33446e-05
Cryst. Dance Y      0.056017      0.000000      0.056017   0.000149924
Cycle 10:
Used  182  out of  192  data points (10 skipped).
Residuals (wR form):
DA:        0.032454,    0.086097
SX:        0.001523,    0.043909
SY:        0.002586,    0.039787
H:         0.007846,    0.001648
K:         0.022594,    0.003455
L:         0.015972,    0.006467
Resid:     0.043467
GOFUW:     0.857423
Ewald:     0.082240     0.043849     0.040193
Det. Offset X     389.612634      0.360056    389.972690    0.00936695
Det. Offset Y     144.333665     -6.561408    137.772257      0.169048
Det. Rot. X         3.141795      0.000140      3.141935   0.000378893
Det. Rot. Y         0.430531      0.058183      0.488715    0.00149903
Cryst. Rot. X     130.177500      0.000043    130.177543    0.00054908
Cryst. Rot. Y     -67.452707      0.000214    -67.452493   0.000407054
Cryst. Rot. Z     111.650323      0.000061    111.650384   0.000505659
Rec. latt. a*       0.152805     -0.000003      0.152802   5.36215e-07
Rec. latt. b*       0.132991     -0.000001      0.132990    7.0538e-07
Rec. latt. c*       0.053267     -0.000000      0.053266   2.73073e-07
Rec. latt. be*     85.858324      0.000286     85.858610   0.000342884
Cryst. Dance X      0.001498     -0.000016      0.001481   4.33469e-05
Cryst. Dance Y      0.056017      0.000000      0.056017   0.000149959
Parameter Det. Offset Y  reset to 143.388500
L.-M. par. = 0.00001
Det. Offset X     389.612634      0.036388    389.649022    0.00322223
Det. Offset Y     144.333665     -0.663125    143.670540     0.0537415
Det. Rot. X         3.141795      0.000014      3.141809    0.00037884
Det. Rot. Y         0.430531      0.005880      0.436411   0.000476553
Cryst. Rot. X     130.177500      0.000005    130.177505   0.000549038
Cryst. Rot. Y     -67.452707      0.000021    -67.452686   0.000406984
Cryst. Rot. Z     111.650323      0.000007    111.650330    0.00050562
Rec. latt. a*       0.152805     -0.000000      0.152805   5.32427e-07
Rec. latt. b*       0.132991     -0.000000      0.132991   7.04956e-07
Rec. latt. c*       0.053267     -0.000000      0.053267   2.72856e-07
Rec. latt. be*     85.858324      0.000029     85.858353   0.000342807
Cryst. Dance X      0.001498     -0.000002      0.001496   4.33446e-05
Cryst. Dance Y      0.056017      0.000000      0.056017   0.000149924
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     388.233310    389.649022         1.41571      0.00322223  1
Det. Offset Y     193.388500    143.670540         -49.718       0.0537415  1
Det. Rot. X         3.900000      3.141809       -0.758191      0.00037884  1
Det. Rot. Y         0.000000      0.436411        0.436411     0.000476553  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     130.234311    130.177505       -0.056806     0.000549038  1
Cryst. Rot. Y     -66.910282    -67.452686       -0.542403     0.000406984  1
Cryst. Rot. Z     111.522619    111.650330        0.127711      0.00050562  1
Rec. latt. a*       0.152435      0.152805     0.000370002     5.32427e-07  1
Rec. latt. b*       0.133380      0.132991    -0.000389287     7.04956e-07  1
Rec. latt. c*       0.053507      0.053267    -0.000240102     2.72856e-07  1
Rec. latt. al*     90.589289     90.000000       -0.589289               0  0
Rec. latt. be*     85.912375     85.858353      -0.0540221     0.000342807  1
Rec. latt. ga*     89.206686     90.000000        0.793314               0  0
Cryst. Dance X      0.000000      0.001496      0.00149585     4.33446e-05  1
Cryst. Dance Y      0.000000      0.056017       0.0560167     0.000149924  1
Cryst. Dance Z      0.000000      0.000000               0               0  0
Correlation matrix:
Det. Offset X   1.00 
Det. Offset Y  -0.91  1.00 
Det. Rot. X     0.14 -0.00  1.00 
Det. Rot. Y     0.92 -1.00  0.00  1.00 
Cryst. Rot. X  -0.04 -0.00 -0.41  0.00  1.00 
Cryst. Rot. Y   0.13 -0.00  0.90  0.00 -0.31  1.00 
Cryst. Rot. Z  -0.03 -0.00 -0.37  0.00  0.92 -0.26  1.00 
Rec. latt. a*  -0.08  0.04 -0.25 -0.04  0.08 -0.21  0.07  1.00 
Rec. latt. b*   0.03  0.01  0.16 -0.01 -0.08  0.12 -0.01 -0.05  1.00 
Rec. latt. c*   0.04  0.01  0.24 -0.01 -0.14  0.16 -0.20 -0.05  0.02  1.00 
Rec. latt. be*  0.01 -0.01 -0.03  0.01  0.35  0.16  0.38 -0.15 -0.02 -0.07  1.00 
Cryst. Dance X -0.07  0.00 -0.02 -0.00 -0.07 -0.06 -0.07 -0.04 -0.02  0.01 -0.06  1.00 
Cryst. Dance Y -0.38 -0.00 -0.09  0.00 -0.01 -0.08 -0.01  0.03 -0.06 -0.07 -0.04  0.13  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  182  out of  192  data points.
Residuals (wR form):
DA:        0.032454,    0.086097
SX:        0.001523,    0.043909
SY:        0.002586,    0.039787
H:         0.007846,    0.001648
K:         0.022594,    0.003455
L:         0.015972,    0.006467
Resid:     0.043467
GOFUW:     0.857423
Ewald:     0.082240     0.043849     0.040193
Final crystal orientation:
phix = 130.177505   phiy = -67.452686   phiz = 111.650330
Final direct lattice:
a  =    6.561440  b  =    7.519324  c  =   18.822575

al =   90.000000  be =   94.141647  ga =   90.000000
Final reciprocal lattice:
a*  =    0.152805  b*  =    0.132991  c*  =    0.053267

al* =   90.000000  be* =   85.858353  ga* =   90.000000
Final lambda0 UB matrix:
   -0.000543    -0.001133     0.001226
   -0.001367     0.002984     0.000328
   -0.003542    -0.000978    -0.000419
Final U matrix:
   -0.141469    -0.339301     0.929979
   -0.356395     0.893892     0.271920
   -0.923563    -0.292972    -0.247383
Final lambda0 B matrix:
    0.003835    -0.000000     0.000097
    0.000000     0.003338    -0.000000
    0.000000     0.000000     0.001334
N# of calculated rec vectors: 192
Refined direct lattice:
a  =    6.556202  b  =    7.504709  c  =   18.794983
al =   89.275231  be =   94.017816  ga =   90.430586
Volume = 922.391078
Refined reciprocal lattice:
a*  =    0.152906  b*  =    0.133263  c*  =    0.053341
al* =   90.696328  be* =   85.987208  ga* =   89.619230
   No constraint
   UB - matrix:
      -0.000545   -0.001154    0.001229   (  0.000002    0.000004    0.000001 )
      -0.001360    0.002981    0.000323   (  0.000003    0.000005    0.000002 )
      -0.003550   -0.001002   -0.000417   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000545   -0.001154    0.001229   (  0.000002    0.000004    0.000001 )
      -0.001360    0.002981    0.000323   (  0.000003    0.000005    0.000002 )
      -0.003550   -0.001002   -0.000417   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 324 obs out of 1410 (total:1410,skipped:0) (22.98%)
    unit cell:
       6.553(7)  7.493(10) 18.822(19)       
      89.49(9)  94.14(9)   90.62(10)  
      V = 922(2) 
    unit cell:
       6.5405(19)  7.444(8) 18.981(18)       
      90.0        94.07(5)  90.0       
      V = 922(1) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.65, y0: 143.67, 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_7302\exp_7302.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\bup\exp_7302_Thu-Sep-19-14-09-16-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_peakhunt"
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12697.0, Ph:7455.0, V:4928.0;  
MEMORY INFO: Process info - Handles: 1062, Memory: PF:291.7,peak PF: 411.0, WS: 257.7, peak WS: 379.5
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!
 
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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 14:09:25 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.000545   -0.001154    0.001229   (  0.000002    0.000004    0.000001 )
      -0.001360    0.002981    0.000323   (  0.000003    0.000005    0.000002 )
      -0.003550   -0.001002   -0.000417   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(7)  7.493(10) 18.822(19)       
      89.49(9)  94.14(9)   90.62(10)  
      V = 922(2) 
    unit cell:
       6.5405(19)  7.444(8) 18.981(18)       
      90.0        94.07(5)  90.0       
      V = 922(1) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.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 14:09:25 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000545   -0.001154    0.001229   (  0.000002    0.000004    0.000001 )
      -0.001360    0.002981    0.000323   (  0.000003    0.000005    0.000002 )
      -0.003550   -0.001002   -0.000417   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(7)  7.493(10) 18.822(19)       
      89.49(9)  94.14(9)   90.62(10)  
      V = 922(2) 
    unit cell:
       6.5405(19)  7.444(8) 18.981(18)       
      90.0        94.07(5)  90.0       
      V = 922(1) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-63.000 - 61.000,496 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: 2791 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_7302\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=496, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=447, end=496,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_447.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_447.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_447.rpb
54 of 232 peaks identified as outliers and rejected
178 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
178 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
178 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.93- 3.24  |        18    |    0.041 ( 0.005)   |    0.043 ( 0.006)   |    3.435 ( 1.879)   |
  3.24- 2.72  |        18    |    0.040 ( 0.007)   |    0.039 ( 0.006)   |    2.747 ( 1.524)   |
  2.71- 2.40  |        18    |    0.042 ( 0.009)   |    0.040 ( 0.007)   |    2.629 ( 1.968)   |
  2.36- 1.97  |        18    |    0.046 ( 0.010)   |    0.044 ( 0.011)   |    3.081 ( 2.167)   |
  1.97- 1.83  |        18    |    0.045 ( 0.011)   |    0.044 ( 0.011)   |    2.353 ( 1.814)   |
  1.82- 1.59  |        18    |    0.047 ( 0.011)   |    0.040 ( 0.008)   |    2.132 ( 1.399)   |
  1.59- 1.45  |        18    |    0.047 ( 0.011)   |    0.041 ( 0.019)   |    2.414 ( 2.175)   |
  1.44- 1.29  |        18    |    0.054 ( 0.017)   |    0.039 ( 0.013)   |    2.180 ( 2.176)   |
  1.28- 1.09  |        18    |    0.051 ( 0.015)   |    0.036 ( 0.006)   |    1.608 ( 1.763)   |
  1.09- 0.88  |        16    |    0.057 ( 0.017)   |    0.039 ( 0.010)   |    2.159 ( 1.989)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.93- 0.88  |       178    |    0.047 ( 0.013)   |    0.041 ( 0.011)   |    2.477 ( 1.966)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
UB fit with 144 obs out of 178 (total:178,skipped:0) (80.90%)
   UB - matrix:
      -0.000547   -0.001161    0.001229   (  0.000001    0.000002    0.000001 )
      -0.001362    0.002991    0.000323   (  0.000002    0.000003    0.000001 )
      -0.003547   -0.000992   -0.000415   (  0.000002    0.000003    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:
       6.556(4)  7.474(6) 18.830(11)       
      89.37(6)  94.02(6)  90.38(6)   
      V = 920(1) 
OTKP changes: 147 1 1 1 
OTKP changes: 147 1 1 1 
OTKP changes: 147 1 1 1 
OTKP changes: 146 1 1 1 
   No constraint
   UB - matrix:
      -0.000547   -0.001160    0.001229   (  0.000001    0.000002    0.000001 )
      -0.001364    0.002989    0.000323   (  0.000002    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000547   -0.001160    0.001229   (  0.000001    0.000002    0.000001 )
      -0.001364    0.002989    0.000323   (  0.000002    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 178 (total:178,skipped:0) (82.02%)
    unit cell:
       6.561(6)  7.487(6) 18.833(11)       
      89.28(6)  93.93(7)  90.19(8)   
      V = 923(1) 
    unit cell:
       6.525(4)  7.488(16) 18.93(4)       
      90.0      93.93(10)  90.0     
      V = 923(3) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 61.000,496 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: 2802 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 146 obs out of 178 (total:178,skipped:0) (82.02%)
    unit cell:
       6.561(6)  7.487(6) 18.833(11)       
      89.28(6)  93.93(7)  90.19(8)   
      V = 923(1) 
    unit cell:
       6.525(4)  7.488(16) 18.93(4)       
      90.0      93.93(10)  90.0     
      V = 923(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 146 obs out of 178 (total:178,skipped:0) (82.02%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\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=496, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=447, end=496,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_447.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_447.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_447.rpb
48 of 226 peaks identified as outliers and rejected
178 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
178 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1.tabbin file
178 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.89- 3.24  |        18    |    0.041 ( 0.005)   |    0.043 ( 0.006)   |    3.925 ( 1.956)   |
  3.23- 2.73  |        18    |    0.040 ( 0.008)   |    0.038 ( 0.006)   |    2.713 ( 1.687)   |
  2.72- 2.42  |        18    |    0.041 ( 0.009)   |    0.039 ( 0.007)   |    2.573 ( 2.077)   |
  2.40- 1.97  |        18    |    0.045 ( 0.009)   |    0.044 ( 0.011)   |    2.025 ( 1.168)   |
  1.96- 1.79  |        18    |    0.045 ( 0.008)   |    0.046 ( 0.011)   |    2.646 ( 1.809)   |
  1.78- 1.58  |        18    |    0.050 ( 0.015)   |    0.041 ( 0.013)   |    1.259 ( 0.600)   |
  1.58- 1.44  |        18    |    0.049 ( 0.016)   |    0.039 ( 0.014)   |    1.919 ( 1.624)   |
  1.41- 1.26  |        18    |    0.052 ( 0.019)   |    0.037 ( 0.006)   |    2.646 ( 2.415)   |
  1.26- 1.08  |        18    |    0.058 ( 0.016)   |    0.041 ( 0.011)   |    1.479 ( 1.272)   |
  1.07- 0.88  |        16    |    0.057 ( 0.022)   |    0.040 ( 0.012)   |    2.439 ( 1.835)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.89- 0.88  |       178    |    0.048 ( 0.015)   |    0.041 ( 0.010)   |    2.361 ( 1.858)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.4  |        18    |    0.044 ( 0.008)   |    0.040 ( 0.005)   |    3.022 ( 2.040)   |
  0.5- 0.6  |        18    |    0.045 ( 0.014)   |    0.040 ( 0.008)   |    2.331 ( 1.919)   |
  0.6- 0.7  |        18    |    0.043 ( 0.013)   |    0.045 ( 0.011)   |    2.377 ( 1.009)   |
  0.7- 0.8  |        18    |    0.046 ( 0.011)   |    0.044 ( 0.012)   |    2.786 ( 1.968)   |
  0.8- 0.9  |        18    |    0.042 ( 0.009)   |    0.037 ( 0.006)   |    2.863 ( 1.772)   |
  0.9- 1.0  |        18    |    0.045 ( 0.013)   |    0.042 ( 0.012)   |    2.373 ( 2.305)   |
  1.0- 1.1  |        18    |    0.046 ( 0.018)   |    0.042 ( 0.017)   |    1.621 ( 0.874)   |
  1.1- 1.3  |        18    |    0.049 ( 0.009)   |    0.043 ( 0.010)   |    1.804 ( 1.450)   |
  1.3- 1.5  |        18    |    0.054 ( 0.015)   |    0.036 ( 0.007)   |    1.933 ( 2.016)   |
  1.5- 2.0  |        16    |    0.066 ( 0.020)   |    0.039 ( 0.006)   |    2.520 ( 2.146)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 2.0  |       178    |    0.048 ( 0.015)   |    0.041 ( 0.010)   |    2.361 ( 1.858)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.2927 b=0.73
 e2 dimension: a=-0.0524 b=1.05
 e3 dimension: a=-0.2109 b=1.20

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       242 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      9971 lp-corr:        33
Maximum peak integral for reflections I/sig<=  10000 - raw:      9971 lp-corr:        33
PROFFITPEAK - Finished at Thu Sep 19 14:09:29 2024
PROFFITMAIN - Started at Thu Sep 19 14:09:29 2024
OTKP changes: 151 1 1 1 
OTKP changes: 151 1 1 1 
OTKP changes: 151 1 1 1 
OTKP changes: 151 1 1 1 
   No constraint
   UB - matrix:
      -0.000547   -0.001162    0.001228   (  0.000001    0.000002    0.000001 )
      -0.001365    0.002984    0.000322   (  0.000001    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000547   -0.001162    0.001228   (  0.000001    0.000002    0.000001 )
      -0.001365    0.002984    0.000322   (  0.000001    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 178 (total:178,skipped:0) (84.27%)
    unit cell:
       6.560(5)  7.495(6) 18.849(11)       
      89.23(6)  93.95(7)  90.21(7)   
      V = 924(1) 
    unit cell:
       6.527(3)  7.499(14) 18.93(4)       
      90.0      93.94(8)   90.0     
      V = 924(3) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-63.000 - 61.000,496 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: 2995 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 150 obs out of 178 (total:178,skipped:0) (84.27%)
    unit cell:
       6.560(5)  7.495(6) 18.849(11)       
      89.23(6)  93.95(7)  90.21(7)   
      V = 924(1) 
    unit cell:
       6.527(3)  7.499(14) 18.93(4)       
      90.0      93.94(8)   90.0     
      V = 924(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 150 obs out of 178 (total:178,skipped:0) (84.27%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
      -0.000547   -0.001162    0.001228   (  0.000001    0.000002    0.000001 )
      -0.001365    0.002984    0.000322   (  0.000001    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000547   -0.001162    0.001228   (  0.000001    0.000002    0.000001 )
      -0.001365    0.002984    0.000322   (  0.000001    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 178 (total:178,skipped:0) (84.27%)
    unit cell:
       6.560(5)  7.495(6) 18.849(11)       
      89.23(6)  93.95(7)  90.21(7)   
      V = 924(1) 
    unit cell:
       6.527(3)  7.499(14) 18.93(4)       
      90.0      93.94(8)   90.0     
      V = 924(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
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=496, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=447, end=496,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_447.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_backsig_1_447.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_back_1_447.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 41 reflections under beam stop or inside a detector rejection region
 283 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003835    0.000009    0.000092   (  0.000002    0.000004    0.000001 )
      -0.000000    0.003349   -0.000018   (  0.000002    0.000003    0.000001 )
       0.000000    0.000000    0.001332   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003835    0.000009    0.000092   (  0.000002    0.000004    0.000001 )
      -0.000000    0.003349   -0.000018   (  0.000002    0.000003    0.000001 )
       0.000000    0.000000    0.001332   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 178 (total:178,skipped:0) (84.27%)
    unit cell:
       6.560(3)  7.495(7) 18.849(11)       
      89.23(6)  93.95(7)  90.21(7)   
      V = 924(1) 
    unit cell:
       6.527(3)  7.499(14) 18.93(4)       
      90.0      93.94(8)   90.0     
      V = 924(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_proffitpeak"
Discarded reflections:
 41 reflections under beam stop or inside a detector rejection region
 283 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\tmp\exp_7302_1.rrpprof
2489 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:09:33 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302
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: (-63.000 - 61.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
10 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-939.0000 max=36357.0000
PROFFIT INFO: signal sum lp corr: min=-1.1236 max=83.6250
PROFFIT INFO: background sum: min=4.0000 max=13506.0000
PROFFIT INFO: background sum sig2: min=166.0000 max=11594.0000
PROFFIT INFO: num of signal pixels: min=164 max=1090
PROFFIT INFO: Inet: min=-846.4268 max=83624.9688
PROFFIT INFO: sig(Inet): min=13.9659 max=742.8819
PROFFIT INFO: Inet/sig(Inet): min=-2.96 max=170.62
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      586    1159    1617    1851    1979    2179    2298    2421    2456    2467    2469
Percent     23.7    46.9    65.5    75.0    80.2    88.3    93.1    98.1    99.5    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2489    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         2489    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     83625-      3375           246         11952.30          25.72     100.00
      3368-      1311           246          2027.42           6.36     100.00
      1309-       792           246          1005.03           3.06      47.15
       791-       553           246           658.36           2.07       4.07
       551-       367           246           454.39           1.43       0.00
       366-       215           246           290.03           0.95       0.00
       215-        76           246           148.37           0.50       0.00
        75-       -38           246            18.78           0.05       0.00
       -38-      -227           246          -121.94          -0.41       0.00
      -228-      -846           255          -395.25          -1.34       0.00
------------------------------------------------------------------------------------
     83625-      -846          2469          1596.46           3.82      25.03
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.97-      1.74           246          9040.27          19.43       79.27
      1.74-      1.38           246          1995.19           5.76       51.22
      1.38-      1.21           246          1601.22           4.19       35.77
      1.21-      1.08           246          1167.24           2.72       26.02
      1.08-      1.01           246           722.12           2.06       21.54
      1.01-      0.95           246           430.90           1.13       13.01
      0.95-      0.90           246           358.80           1.04       10.16
      0.90-      0.87           246           326.06           0.95       10.57
      0.87-      0.83           246           206.40           0.56        2.85
      0.83-      0.80           255           168.66           0.48        0.78
------------------------------------------------------------------------------------
      6.97-      0.80          2469          1596.46           3.82       25.03
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_absscale.dat
Started at Thu Sep 19 14:09:33 2024
Sorting 2469 observations
116 unique observations with >     7.00 F2/sig(F2)
2469 observations in 1 runs
Run #  start #  end #  total #
    1       5     490     486
Total number of frames 486
Maximum number of 116 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2469 observations in 1 runs
Run #  start #  end #  total #
    1       1      98      98
Total number of frames 98
322 observations >     7.00 F2/sig(F2)
322 observations in 1 runs
Run #  start #  end #  total #
    1       2      96      95
Total number of frames 95
Frame #24 of 95 skipped from refinement
Frame #64 of 95 skipped from refinement
Frame #67 of 95 skipped from refinement
Frame #93 of 95 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 322 removed 18 = 304, unique = 114)
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)
 
304 observations in 1 runs
Run #  start #  end #  total #
    1       2      96      95
Total number of frames 95
Frame #24 of 95 skipped from refinement
Frame #64 of 95 skipped from refinement
Frame #67 of 95 skipped from refinement
Frame #76 of 95 skipped from refinement
Frame #93 of 95 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
114 unique data precomputed (should be 114)
114 unique data with 304 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 304 removed 0 = 304, unique = 114)
114 unique data precomputed (should be 114)
114 unique data with 304 observations
RMS deviation of equivalent data = 0.13095
Rint = 0.09034
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09034,  wR=   0.13580
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.07824,  wR=   0.09460,  Acormin=0.675,  Acormax=1.018, Acor_av=0.888
 F test:    Probability=0.962, F=     1.298
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.07475,  wR=   0.09067,  Acormin=0.688,  Acormax=1.081, Acor_av=0.897
 F test:    Probability=0.694, F=     1.078
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07441,  wR=   0.08977,  Acormin=0.682,  Acormax=1.156, Acor_av=0.904
 F test:    Probability=0.632, F=     1.052
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07053,  wR=   0.08616,  Acormin=0.646,  Acormax=1.112, Acor_av=0.914
 F test:    Probability=0.825, F=     1.151
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.06838,  wR=   0.08453,  Acormin=0.618,  Acormax=1.129, Acor_av=0.919
 F test:    Probability=0.855, F=     1.175
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

Final absorption model (ne=2, no=0):
   Rint=   0.07824, Acormin=0.675, Acormax=1.018, Acor_av=0.888

Combined refinement in use
Rint:    0.19799
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #11 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 94 pars with 4465 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.13095
Using Levenberg-Marquardt:    0.00010
New wR=   0.08221
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07401
Rint for all data:        0.19799 with corrections    0.18703
0 observations identified as outliers and rejected
Cycle 2
wR=   0.08221
Using Levenberg-Marquardt:    0.00001
New wR=   0.08064
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07363
Rint for all data:        0.19799 with corrections    0.18684
0 observations identified as outliers and rejected
Cycle 3
wR=   0.08064
Using Levenberg-Marquardt:    0.00000
New wR=   0.08031
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07338
Rint for all data:        0.19799 with corrections    0.18653
0 observations identified as outliers and rejected
Cycle 4
wR=   0.08031
Using Levenberg-Marquardt:    0.00000
New wR=   0.08021
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07330
Rint for all data:        0.19799 with corrections    0.18634
0 observations identified as outliers and rejected
Cycle 5
wR=   0.08021
Using Levenberg-Marquardt:    0.00000
New wR=   0.08019
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07327
Rint for all data:        0.19799 with corrections    0.18619
Final wR=   0.08019
Final frame scales: Min=  0.9002 Max=  1.1563
Final absorption correction factors: Amin=  0.8158 Amax=  1.2697
PROFFIT INFO: Inet (after scale3 abspack): min=-1048.8204 max=70495.4688
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5067 max=782.5069

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:6/491
2469 reflections read from tmp file
20 reflections are rejected (4 as outliers, 16 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    472     31    353

Initial Chi^2=   1.49987
Cycle 1, Chi^2=   0.98567
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.11999*<F2>)^2
Cycle 2, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11601*<F2>)^2
Cycle 3, Chi^2=   1.00009
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11473*<F2>)^2
Cycle 4, Chi^2=   1.00004
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11422*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11402*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11402*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     70495-      3337           246         11964.71           7.63     100.00
      3302-      1320           246          2052.97           4.33      90.65
      1319-       798           246          1012.97           2.41      14.63
       797-       544           246           653.80           1.65       2.03
       544-       359           246           451.30           1.17       0.00
       358-       215           246           283.93           0.76       0.00
       215-        73           246           148.18           0.41       0.00
        73-       -34           246            18.73           0.05       0.00
       -35-      -220           246          -119.75          -0.33       0.00
      -220-     -1049           255          -395.79          -0.97       0.00
------------------------------------------------------------------------------------
     70495-     -1049          2469          1599.80           1.70      20.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.97-      1.74           246          9082.18           5.62       76.42
      1.74-      1.38           246          1974.72           3.01       43.90
      1.38-      1.21           246          1595.70           2.16       26.42
      1.21-      1.08           246          1153.60           1.64       19.11
      1.08-      1.01           246           742.41           1.40       17.48
      1.01-      0.95           246           435.23           0.81        9.76
      0.95-      0.90           246           370.28           0.81        6.50
      0.90-      0.87           246           323.64           0.74        5.28
      0.87-      0.83           246           206.80           0.47        2.44
      0.83-      0.80           255           165.94           0.41        0.00
------------------------------------------------------------------------------------
      6.97-      0.80          2469          1599.80           1.70       20.66
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.97-      1.74           246          9082.18           5.62       76.42
      6.97-      1.38           492          5528.45           4.31       60.16
      6.97-      1.21           738          4217.54           3.59       48.92
      6.97-      1.08           984          3451.55           3.10       41.46
      6.97-      1.01          1230          2909.72           2.76       36.67
      6.97-      0.95          1476          2497.31           2.44       32.18
      6.97-      0.90          1722          2193.45           2.21       28.51
      6.97-      0.87          1968          1959.72           2.02       25.61
      6.97-      0.83          2214          1764.95           1.85       23.04
      6.97-      0.80          2469          1599.80           1.70       20.66
------------------------------------------------------------------------------------
      6.97-      0.80          2469          1599.80           1.70       20.66
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:70495.469,used system gain:1.0)!

Without outlier rejection...
Rint      0.190; Rsigma      0.299:  data 2469  -> merged 872
With outlier rejection (microED)...
Rint      0.184; Rsigma      0.299:  data 2460  -> merged 872
Rejected total: 9, method 'ADD' 9, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.527, 7.499, 18.931), (alpha, beta, gamma) = (90.000, 93.942, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800413, 6.969866


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

   range              data     theory  redun    '%'       total
  18.85 -    1.79       82      102     2.74    80.39      225
   1.79 -    1.40       87      102     2.84    85.29      247
   1.40 -    1.22       86      102     2.87    84.31      247
   1.22 -    1.10       88      102     2.75    86.27      242
   1.09 -    1.02       87      102     2.82    85.29      245
   1.02 -    0.95       88      102     2.94    86.27      259
   0.95 -    0.90       88      102     2.83    86.27      249
   0.90 -    0.87       92      102     2.87    90.20      264
   0.87 -    0.83       83      102     2.69    81.37      223
   0.83 -    0.80       92      108     2.84    85.19      261
 ---------------------------------------------------------------
  18.85 -    0.80      873     1026     2.82    85.09     2462
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:09:33 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: 

   6.559779   7.494717  18.848934  89.2306  93.9451  90.2106 

    2460 Reflections read from file exp_7302.hkl

     804 Reflections used for space-group determination (up to diffraction limit of 1.17A); mean (I/sigma) =    9.19


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


N (total) =           0    406    402    402      0    605    536    543    804


N (int>3sigma) =      0    190    220    210      0    310    268    283    422


Mean intensity =    0.0   38.3   44.8   37.2    0.0   40.1   37.4   37.7   39.7


Mean int/sigma =    0.0    8.5   10.5    8.6    0.0    9.2    8.7    8.8    9.2

Lattice type: I chosen          Volume:       924.40

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

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:       6.560    7.495   10.417   69.59   75.29   89.79 

Niggli form:     a.a =    43.031      b.b =    56.171      c.c =   108.509
                 b.c =    27.227      a.c =    17.352      a.b =     0.181 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.877    MONOCLINIC I-lattice R(int) = 0.130 [   517] Vol =    924.4
Cell:    6.560   7.495  18.849   89.23   93.95   90.21    Volume:       924.40
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) = 0.088 [   395] Vol =    462.2
Cell:    6.560   7.495  10.417   69.59   75.29   89.79    Volume:       462.20
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    406    402    402      0    605    536    543    804


N (int>3sigma) =      0    190    220    210      0    310    268    283    422


Mean intensity =    0.0   38.3   44.8   37.2    0.0   40.1   37.4   37.7   39.7


Mean int/sigma =    0.0    8.5   10.5    8.6    0.0    9.2    8.7    8.8    9.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.019 [expected .968 centrosym and .736 non-centrosym]

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


 N        53    32    25
 N I>3s   27     4    17
 <I>    70.7   1.3 146.0
 <I/s>  15.4   0.5  31.0


  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    0.148      238        6.560 7.495 18.849  89.23 93.95 90.21
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.148      238        20.380 7.495 6.560  90.21 112.68 89.22
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.148      238        18.849 7.495 20.380  89.22 161.27 90.77
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.129      501        6.560 7.495 18.849  89.23 93.95 90.21
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.129      501        20.380 7.495 6.560  90.21 112.68 89.22
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.130      517        18.849 7.495 20.380  89.22 161.27 90.77

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=13.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559779   7.494717  18.848934  89.2306  93.9451  90.2106
ZERR   13.00   0.003473   0.006643   0.011074   0.0619   0.0661   0.0663
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 13.00 13.00 13.00 13.00 13.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

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


--------------------------------------------------------
 MTZ INFO:
cell: 6.5269 7.4993 18.9306 90.0000 93.9415 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2469,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 484
Resolution range: ( 6.993 - 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_7302\exp_7302_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     65807-     3807      234      234        89       2.6       12374.86       7.68    0.072    0.052    0.086
      3807-     1323      234      233        87       2.7        2117.84       4.35    0.170    0.128    0.212
      1323-      737      227      225        87       2.6         979.29       2.32    0.296    0.231    0.374
       737-      498      235      234        87       2.7         606.41       1.54    0.450    0.337    0.567
       498-      338      250      249        87       2.9         398.16       1.01    0.567    0.408    0.733
       338-      228      264      262        87       3.0         274.34       0.68    0.746    0.517    1.070
       228-      127      278      277        87       3.2         173.53       0.45    0.862    0.580    1.682
       127-       14      272      272        87       3.1          69.42       0.20    0.963    0.647    4.084
        14-      -84      228      227        87       2.6         -33.66      -0.11    0.993    0.731    0.000
       -84-     -512      247      247        87       2.8        -184.17      -0.44    0.770    0.546    0.000
-----------------------------------------------------------------------------------------------------------------
     65807-     -512     2469     2460       872       2.8        1600.10       1.69    0.184    0.133    0.233
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.97- 1.79      228      227       82                2.8        9649.83      5.75     0.080    0.056    0.096    0.991
  1.79- 1.40      249      247       87                2.8        2017.29      3.12     0.150    0.109    0.185    0.971
  1.40- 1.21      245      243       85                2.9        1696.84      2.23     0.189    0.129    0.220    0.981
  1.21- 1.09      245      244       89                2.7         977.60      1.54     0.306    0.236    0.374    0.942
  1.09- 1.02      248      245       87                2.8         894.45      1.42     0.254    0.184    0.288    0.981
  1.02- 0.95      259      259       88                2.9         437.87      0.84     0.423    0.306    0.572    0.929
  0.95- 0.90      251      251       88                2.9         363.42      0.80     0.495    0.352    0.655    0.810
  0.90- 0.87      264      264       92                2.9         321.88      0.75     0.480    0.347    0.809    0.728
  0.87- 0.83      221      221       83                2.7         208.17      0.47     0.693    0.535    1.370    0.425
  0.83- 0.80      259      259       91                2.8         161.61      0.40     0.691    0.498    1.527    0.271
--------------------------------------------------------------------------------------------------------------------------
  6.97- 0.80     2469     2460      872                2.8        1600.10      1.69     0.184    0.133    0.233    0.989
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.97- 1.79      227      102       82    80.4        2.8        9649.83     10.08     0.080    0.056    0.096    0.991
  1.79- 1.40      247      102       87    85.3        2.8        2017.29      5.44     0.150    0.109    0.185    0.971
  1.40- 1.21      243      102       85    83.3        2.9        1696.84      3.98     0.189    0.129    0.220    0.981
  1.21- 1.09      244      102       89    87.3        2.7         977.60      2.49     0.306    0.236    0.374    0.942
  1.09- 1.02      245      102       87    85.3        2.8         894.45      2.37     0.254    0.184    0.288    0.981
  1.02- 0.95      259      102       88    86.3        2.9         437.87      1.39     0.423    0.306    0.572    0.929
  0.95- 0.90      251      102       88    86.3        2.9         363.42      1.33     0.495    0.352    0.655    0.810
  0.90- 0.87      264      102       92    90.2        2.9         321.88      1.29     0.480    0.347    0.809    0.728
  0.87- 0.83      221      102       83    81.4        2.7         208.17      0.76     0.693    0.535    1.370    0.425
  0.83- 0.80      259      107       91    85.0        2.8         161.61      0.66     0.691    0.498    1.527    0.271
--------------------------------------------------------------------------------------------------------------------------
  6.97- 0.80     2460     1025      872    85.1        2.8        1600.10      2.91     0.184    0.133    0.233    0.989
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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:
      -0.000547   -0.001162    0.001228   (  0.000002    0.000004    0.000001 )
      -0.001365    0.002984    0.000322   (  0.000002    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000547   -0.001162    0.001228   (  0.000002    0.000004    0.000001 )
      -0.001365    0.002984    0.000322   (  0.000002    0.000003    0.000001 )
      -0.003542   -0.000981   -0.000413   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(3)  7.495(7) 18.849(11)       
      89.23(6)  93.95(7)  90.21(7)   
      V = 924(1) 
    unit cell:
       6.527(3)  7.499(14) 18.93(4)       
      90.0      93.94(8)   90.0     
      V = 924(3) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

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

Run 1 Omega scan: (-63.000 - 61.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
10 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-939.0000 max=36357.0000
PROFFIT INFO: signal sum lp corr: min=-1.1236 max=83.6250
PROFFIT INFO: background sum: min=4.0000 max=13506.0000
PROFFIT INFO: background sum sig2: min=166.0000 max=11594.0000
PROFFIT INFO: num of signal pixels: min=164 max=1090
PROFFIT INFO: Inet: min=-846.4268 max=83624.9688
PROFFIT INFO: sig(Inet): min=13.9659 max=742.8819
PROFFIT INFO: Inet/sig(Inet): min=-2.96 max=170.62
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1172    2318    3234    3702    3958    4358    4596    4842    4912    4934    4938
Percent     23.7    46.9    65.5    75.0    80.2    88.3    93.1    98.1    99.5    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2489    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         2489    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     83625-      3375           246         11952.30          25.72     100.00
      3368-      1311           246          2027.42           6.36     100.00
      1309-       792           246          1005.03           3.06      47.15
       791-       553           246           658.36           2.07       4.07
       551-       367           246           454.39           1.43       0.00
       366-       215           246           290.03           0.95       0.00
       215-        76           246           148.37           0.50       0.00
        75-       -38           246            18.78           0.05       0.00
       -38-      -227           246          -121.94          -0.41       0.00
      -228-      -846           255          -395.25          -1.34       0.00
------------------------------------------------------------------------------------
     83625-      -846          2469          1596.46           3.82      25.03
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.97-      1.74           246          9040.27          19.43       79.27
      1.74-      1.38           246          1995.19           5.76       51.22
      1.38-      1.21           246          1601.22           4.19       35.77
      1.21-      1.08           246          1167.24           2.72       26.02
      1.08-      1.01           246           722.12           2.06       21.54
      1.01-      0.95           246           430.90           1.13       13.01
      0.95-      0.90           246           358.80           1.04       10.16
      0.90-      0.87           246           326.06           0.95       10.57
      0.87-      0.83           246           206.40           0.56        2.85
      0.83-      0.80           255           168.66           0.48        0.78
------------------------------------------------------------------------------------
      6.97-      0.80          2469          1596.46           3.82       25.03
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\plots_red\exp_7302_absscale.dat
Started at Thu Sep 19 14:09:34 2024
Sorting 2469 observations
116 unique observations with >     7.00 F2/sig(F2)
2469 observations in 1 runs
Run #  start #  end #  total #
    1       5     490     486
Total number of frames 486
Maximum number of 116 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2469 observations in 1 runs
Run #  start #  end #  total #
    1       1      98      98
Total number of frames 98
322 observations >     7.00 F2/sig(F2)
322 observations in 1 runs
Run #  start #  end #  total #
    1       2      96      95
Total number of frames 95
Frame #24 of 95 skipped from refinement
Frame #64 of 95 skipped from refinement
Frame #67 of 95 skipped from refinement
Frame #93 of 95 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 322 removed 18 = 304, unique = 114)
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)
 
304 observations in 1 runs
Run #  start #  end #  total #
    1       2      96      95
Total number of frames 95
Frame #24 of 95 skipped from refinement
Frame #64 of 95 skipped from refinement
Frame #67 of 95 skipped from refinement
Frame #76 of 95 skipped from refinement
Frame #93 of 95 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
114 unique data precomputed (should be 114)
114 unique data with 304 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 304 removed 0 = 304, unique = 114)
114 unique data precomputed (should be 114)
114 unique data with 304 observations
RMS deviation of equivalent data = 0.13095
Rint = 0.09034
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09034,  wR=   0.13580
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.07824,  wR=   0.09460,  Acormin=0.675,  Acormax=1.018, Acor_av=0.888
 F test:    Probability=0.962, F=     1.298
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.07475,  wR=   0.09067,  Acormin=0.688,  Acormax=1.081, Acor_av=0.897
 F test:    Probability=0.694, F=     1.078
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07441,  wR=   0.08977,  Acormin=0.682,  Acormax=1.156, Acor_av=0.904
 F test:    Probability=0.632, F=     1.052
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07053,  wR=   0.08616,  Acormin=0.646,  Acormax=1.112, Acor_av=0.914
 F test:    Probability=0.825, F=     1.151
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.06838,  wR=   0.08453,  Acormin=0.618,  Acormax=1.129, Acor_av=0.919
 F test:    Probability=0.855, F=     1.175
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

Final absorption model (ne=2, no=0):
   Rint=   0.07824, Acormin=0.675, Acormax=1.018, Acor_av=0.888

Combined refinement in use
Rint:    0.19799
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #11 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 94 pars with 4465 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.13095
Using Levenberg-Marquardt:    0.00010
New wR=   0.08221
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07401
Rint for all data:        0.19799 with corrections    0.18703
0 observations identified as outliers and rejected
Cycle 2
wR=   0.08221
Using Levenberg-Marquardt:    0.00001
New wR=   0.08064
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07363
Rint for all data:        0.19799 with corrections    0.18684
0 observations identified as outliers and rejected
Cycle 3
wR=   0.08064
Using Levenberg-Marquardt:    0.00000
New wR=   0.08031
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07338
Rint for all data:        0.19799 with corrections    0.18653
0 observations identified as outliers and rejected
Cycle 4
wR=   0.08031
Using Levenberg-Marquardt:    0.00000
New wR=   0.08021
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07330
Rint for all data:        0.19799 with corrections    0.18634
0 observations identified as outliers and rejected
Cycle 5
wR=   0.08021
Using Levenberg-Marquardt:    0.00000
New wR=   0.08019
There are 7 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.09034 with corrections    0.07327
Rint for all data:        0.19799 with corrections    0.18619
Final wR=   0.08019
Final frame scales: Min=  0.9002 Max=  1.1563
Final absorption correction factors: Amin=  0.8158 Amax=  1.2697
PROFFIT INFO: Inet (after scale3 abspack): min=-1048.8204 max=70495.4688
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5067 max=782.5069

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:6/491
2469 reflections read from tmp file
20 reflections are rejected (4 as outliers, 16 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    472     31    353

Initial Chi^2=   1.49987
Cycle 1, Chi^2=   0.98567
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.11999*<F2>)^2
Cycle 2, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11601*<F2>)^2
Cycle 3, Chi^2=   1.00009
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11473*<F2>)^2
Cycle 4, Chi^2=   1.00004
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11422*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11402*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.11402*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     70495-      3337           246         11964.71           7.63     100.00
      3302-      1320           246          2052.97           4.33      90.65
      1319-       798           246          1012.97           2.41      14.63
       797-       544           246           653.80           1.65       2.03
       544-       359           246           451.30           1.17       0.00
       358-       215           246           283.93           0.76       0.00
       215-        73           246           148.18           0.41       0.00
        73-       -34           246            18.73           0.05       0.00
       -35-      -220           246          -119.75          -0.33       0.00
      -220-     -1049           255          -395.79          -0.97       0.00
------------------------------------------------------------------------------------
     70495-     -1049          2469          1599.80           1.70      20.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.97-      1.74           246          9082.18           5.62       76.42
      1.74-      1.38           246          1974.72           3.01       43.90
      1.38-      1.21           246          1595.70           2.16       26.42
      1.21-      1.08           246          1153.60           1.64       19.11
      1.08-      1.01           246           742.41           1.40       17.48
      1.01-      0.95           246           435.23           0.81        9.76
      0.95-      0.90           246           370.28           0.81        6.50
      0.90-      0.87           246           323.64           0.74        5.28
      0.87-      0.83           246           206.80           0.47        2.44
      0.83-      0.80           255           165.94           0.41        0.00
------------------------------------------------------------------------------------
      6.97-      0.80          2469          1599.80           1.70       20.66
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.97-      1.74           246          9082.18           5.62       76.42
      6.97-      1.38           492          5528.45           4.31       60.16
      6.97-      1.21           738          4217.54           3.59       48.92
      6.97-      1.08           984          3451.55           3.10       41.46
      6.97-      1.01          1230          2909.72           2.76       36.67
      6.97-      0.95          1476          2497.31           2.44       32.18
      6.97-      0.90          1722          2193.45           2.21       28.51
      6.97-      0.87          1968          1959.72           2.02       25.61
      6.97-      0.83          2214          1764.95           1.85       23.04
      6.97-      0.80          2469          1599.80           1.70       20.66
------------------------------------------------------------------------------------
      6.97-      0.80          2469          1599.80           1.70       20.66
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:70495.469,used system gain:1.0)!

Without outlier rejection...
Rint      0.190; Rsigma      0.299:  data 2469  -> merged 872
With outlier rejection (microED)...
Rint      0.184; Rsigma      0.299:  data 2460  -> merged 872
Rejected total: 9, method 'ADD' 9, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.527, 7.499, 18.931), (alpha, beta, gamma) = (90.000, 93.942, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800413, 6.969866


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

   range              data     theory  redun    '%'       total
  18.85 -    1.79       82      102     2.74    80.39      225
   1.79 -    1.40       87      102     2.84    85.29      247
   1.40 -    1.22       86      102     2.87    84.31      247
   1.22 -    1.10       88      102     2.75    86.27      242
   1.09 -    1.02       87      102     2.82    85.29      245
   1.02 -    0.95       88      102     2.94    86.27      259
   0.95 -    0.90       88      102     2.83    86.27      249
   0.90 -    0.87       92      102     2.87    90.20      264
   0.87 -    0.83       83      102     2.69    81.37      223
   0.83 -    0.80       92      108     2.84    85.19      261
 ---------------------------------------------------------------
  18.85 -    0.80      873     1026     2.82    85.09     2462
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 14:09:33 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: 

   6.559779   7.494717  18.848934  89.2306  93.9451  90.2106 

    2460 Reflections read from file exp_7302.hkl

     804 Reflections used for space-group determination (up to diffraction limit of 1.17A); mean (I/sigma) =    9.19


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


N (total) =           0    406    402    402      0    605    536    543    804


N (int>3sigma) =      0    190    220    210      0    310    268    283    422


Mean intensity =    0.0   38.3   44.8   37.2    0.0   40.1   37.4   37.7   39.7


Mean int/sigma =    0.0    8.5   10.5    8.6    0.0    9.2    8.7    8.8    9.2

Lattice type: I chosen          Volume:       924.40

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

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:       6.560    7.495   10.417   69.59   75.29   89.79 

Niggli form:     a.a =    43.031      b.b =    56.171      c.c =   108.509
                 b.c =    27.227      a.c =    17.352      a.b =     0.181 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.877    MONOCLINIC I-lattice R(int) = 0.130 [   517] Vol =    924.4
Cell:    6.560   7.495  18.849   89.23   93.95   90.21    Volume:       924.40
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) = 0.088 [   395] Vol =    462.2
Cell:    6.560   7.495  10.417   69.59   75.29   89.79    Volume:       462.20
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    406    402    402      0    605    536    543    804


N (int>3sigma) =      0    190    220    210      0    310    268    283    422


Mean intensity =    0.0   38.3   44.8   37.2    0.0   40.1   37.4   37.7   39.7


Mean int/sigma =    0.0    8.5   10.5    8.6    0.0    9.2    8.7    8.8    9.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.019 [expected .968 centrosym and .736 non-centrosym]

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


 N        53    32    25
 N I>3s   27     4    17
 <I>    70.7   1.3 146.0
 <I/s>  15.4   0.5  31.0


  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    0.148      238        6.560 7.495 18.849  89.23 93.95 90.21
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.148      238        20.380 7.495 6.560  90.21 112.68 89.22
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.148      238        18.849 7.495 20.380  89.22 161.27 90.77
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.129      501        6.560 7.495 18.849  89.23 93.95 90.21
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.129      501        20.380 7.495 6.560  90.21 112.68 89.22
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.130      517        18.849 7.495 20.380  89.22 161.27 90.77

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=13.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7302 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559779   7.494717  18.848934  89.2306  93.9451  90.2106
ZERR   13.00   0.003473   0.006643   0.011074   0.0619   0.0661   0.0663
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 13.00 13.00 13.00 13.00 13.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

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


--------------------------------------------------------
 MTZ INFO:
cell: 6.5269 7.4993 18.9306 90.0000 93.9415 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2469,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 484
Resolution range: ( 6.993 - 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_7302\exp_7302_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     65807-     3807      234      234        89       2.6       12374.86       7.68    0.072    0.052    0.086
      3807-     1323      234      233        87       2.7        2117.84       4.35    0.170    0.128    0.212
      1323-      737      227      225        87       2.6         979.29       2.32    0.296    0.231    0.374
       737-      498      235      234        87       2.7         606.41       1.54    0.450    0.337    0.567
       498-      338      250      249        87       2.9         398.16       1.01    0.567    0.408    0.733
       338-      228      264      262        87       3.0         274.34       0.68    0.746    0.517    1.070
       228-      127      278      277        87       3.2         173.53       0.45    0.862    0.580    1.682
       127-       14      272      272        87       3.1          69.42       0.20    0.963    0.647    4.084
        14-      -84      228      227        87       2.6         -33.66      -0.11    0.993    0.731    0.000
       -84-     -512      247      247        87       2.8        -184.17      -0.44    0.770    0.546    0.000
-----------------------------------------------------------------------------------------------------------------
     65807-     -512     2469     2460       872       2.8        1600.10       1.69    0.184    0.133    0.233
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.97- 1.79      228      227       82                2.8        9649.83      5.75     0.080    0.056    0.096    0.991
  1.79- 1.40      249      247       87                2.8        2017.29      3.12     0.150    0.109    0.185    0.971
  1.40- 1.21      245      243       85                2.9        1696.84      2.23     0.189    0.129    0.220    0.981
  1.21- 1.09      245      244       89                2.7         977.60      1.54     0.306    0.236    0.374    0.942
  1.09- 1.02      248      245       87                2.8         894.45      1.42     0.254    0.184    0.288    0.981
  1.02- 0.95      259      259       88                2.9         437.87      0.84     0.423    0.306    0.572    0.929
  0.95- 0.90      251      251       88                2.9         363.42      0.80     0.495    0.352    0.655    0.810
  0.90- 0.87      264      264       92                2.9         321.88      0.75     0.480    0.347    0.809    0.728
  0.87- 0.83      221      221       83                2.7         208.17      0.47     0.693    0.535    1.370    0.425
  0.83- 0.80      259      259       91                2.8         161.61      0.40     0.691    0.498    1.527    0.271
--------------------------------------------------------------------------------------------------------------------------
  6.97- 0.80     2469     2460      872                2.8        1600.10      1.69     0.184    0.133    0.233    0.989
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.97- 1.79      227      102       82    80.4        2.8        9649.83     10.08     0.080    0.056    0.096    0.991
  1.79- 1.40      247      102       87    85.3        2.8        2017.29      5.44     0.150    0.109    0.185    0.971
  1.40- 1.21      243      102       85    83.3        2.9        1696.84      3.98     0.189    0.129    0.220    0.981
  1.21- 1.09      244      102       89    87.3        2.7         977.60      2.49     0.306    0.236    0.374    0.942
  1.09- 1.02      245      102       87    85.3        2.8         894.45      2.37     0.254    0.184    0.288    0.981
  1.02- 0.95      259      102       88    86.3        2.9         437.87      1.39     0.423    0.306    0.572    0.929
  0.95- 0.90      251      102       88    86.3        2.9         363.42      1.33     0.495    0.352    0.655    0.810
  0.90- 0.87      264      102       92    90.2        2.9         321.88      1.29     0.480    0.347    0.809    0.728
  0.87- 0.83      221      102       83    81.4        2.7         208.17      0.76     0.693    0.535    1.370    0.425
  0.83- 0.80      259      107       91    85.0        2.8         161.61      0.66     0.691    0.498    1.527    0.271
--------------------------------------------------------------------------------------------------------------------------
  6.97- 0.80     2460     1025      872    85.1        2.8        1600.10      2.91     0.184    0.133    0.233    0.989
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7302/exp_7302_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2460 reflections on 496 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 6909 reflections on 40 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4248 reflections on 40 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_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_7302\exp_7302_proffitpeak"
Data reduction ended at Thu Sep 19 14:09:35 2024
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 14:12:29 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.65, y0: 143.67, 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_7302\exp_7302.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\bup\exp_7302_Thu-Sep-19-14-12-30-2024.CAP_shape')
